ZINC00002820 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.9643 13.4166 -1.2215 C 0 0 0 0 0 0 -6.0204 12.3695 -1.0561 O 0 0 0 0 0 0 -6.4695 11.1747 -0.5390 C 0 0 0 0 0 0 -7.8029 10.9180 -0.1518 C 0 0 0 0 0 0 -8.1244 9.6489 0.3594 C 0 0 0 0 0 0 -7.2241 8.6593 0.5045 N 0 0 0 0 0 0 -5.9510 8.9042 0.1364 C 0 0 0 0 0 0 -5.5324 10.1411 -0.3872 C 0 0 0 0 0 0 -4.9689 7.7632 0.2996 C 0 0 0 0 0 0 -4.5136 7.1102 -1.3342 S 0 0 0 0 0 0 -3.4232 5.8395 -0.8129 C 0 0 0 0 0 0 -2.9815 5.6468 0.4567 N 0 0 0 0 0 0 -3.1215 4.8923 -2.6859 H 0 0 0 0 0 0 -2.1923 4.5815 0.3240 C 0 0 0 0 0 0 -2.1542 4.1584 -0.9340 C 0 0 0 0 0 0 -2.9300 4.9389 -1.6972 N 0 0 0 0 0 0 -1.3316 3.0247 -1.1555 C 0 0 0 0 0 0 -0.7531 2.6302 0.0430 C 0 0 0 0 0 0 -1.2310 3.6589 1.4154 S 0 0 0 0 0 0 0.1535 1.5208 0.2690 C 0 0 0 0 0 0 0.5336 0.7535 -0.6610 N 0 0 0 0 0 0 1.4185 -0.2318 -0.1074 C 0 0 0 0 0 0 1.5033 0.0969 1.3826 C 0 0 0 0 0 0 0.6620 1.2238 1.4984 O 0 0 0 0 0 0 -7.7605 13.1291 -1.9095 H 0 0 0 0 0 0 -7.4009 13.7127 -0.2668 H 0 0 0 0 0 0 -6.4643 14.2894 -1.6410 H 0 0 0 0 0 0 -8.5844 11.6558 -0.2350 H 0 0 0 0 0 0 -9.1360 9.4228 0.6625 H 0 0 0 0 0 0 -4.5037 10.2925 -0.6791 H 0 0 0 0 0 0 -5.4046 6.9679 0.9061 H 0 0 0 0 0 0 -4.0800 8.1217 0.8193 H 0 0 0 0 0 0 -1.1827 2.5468 -2.1129 H 0 0 0 0 0 0 2.3998 -0.1766 -0.5811 H 0 0 0 0 0 0 1.0249 -1.2364 -0.2692 H 0 0 0 0 0 0 2.5199 0.3449 1.6899 H 0 0 0 0 0 0 1.1354 -0.7207 2.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 13 16 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 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00002820 > -33.6736 > 0.000128939 > 1 > ZINC00002820-0 $$$$ ZINC00002820 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -8.8186 12.1288 -2.1762 C 0 0 0 0 0 0 -8.0360 10.9423 -2.2008 O 0 0 0 0 0 0 -7.1570 10.7137 -1.1679 C 0 0 0 0 0 0 -6.9669 11.5821 -0.0629 C 0 0 0 0 0 0 -6.0330 11.2383 0.9376 C 0 0 0 0 0 0 -5.4746 9.2253 -0.2003 C 0 0 0 0 0 0 -6.3968 9.5276 -1.2241 C 0 0 0 0 0 0 -4.6388 7.9538 -0.2307 C 0 0 0 0 0 0 -3.5357 7.8268 1.2193 S 0 0 0 0 0 0 -2.7769 6.2882 0.8224 C 0 0 0 0 0 0 -3.0609 5.5575 -0.2841 N 0 0 0 0 0 0 -1.4644 6.0759 2.4889 H 0 0 0 0 0 0 -2.2535 4.5059 -0.1436 C 0 0 0 0 0 0 -1.5327 4.5941 0.9681 C 0 0 0 0 0 0 -1.8370 5.7240 1.6199 N 0 0 0 0 0 0 -0.6467 3.5090 1.1883 C 0 0 0 0 0 0 -0.7620 2.5972 0.1482 C 0 0 0 0 0 0 -1.9547 3.0900 -1.0780 S 0 0 0 0 0 0 -0.0403 1.3504 -0.0211 C 0 0 0 0 0 0 0.8176 0.9473 0.8141 N 0 0 0 0 0 0 1.3437 -0.3085 0.3576 C 0 0 0 0 0 0 0.6155 -0.5951 -0.9554 C 0 0 0 0 0 0 -0.2331 0.5254 -1.0884 O 0 0 0 0 0 0 -9.4688 12.1619 -1.3009 H 0 0 0 0 0 0 -8.1927 13.0221 -2.1965 H 0 0 0 0 0 0 -9.4572 12.1566 -3.0595 H 0 0 0 0 0 0 -7.5211 12.5053 0.0342 H 0 0 0 0 0 0 -5.8310 11.8471 1.8102 H 0 0 0 0 0 0 -6.5308 8.8547 -2.0613 H 0 0 0 0 0 0 -4.0407 7.9371 -1.1436 H 0 0 0 0 0 0 -5.3017 7.0870 -0.2587 H 0 0 0 0 0 0 0.0152 3.4105 2.0370 H 0 0 0 0 0 0 1.1583 -1.0937 1.0922 H 0 0 0 0 0 0 2.4221 -0.2418 0.2053 H 0 0 0 0 0 0 0.0312 -1.5147 -0.9070 H 0 0 0 0 0 0 1.3032 -0.6573 -1.7996 H 0 0 0 0 0 0 -5.3317 10.0877 0.8317 N 0 3 0 0 0 0 -4.6513 9.8335 1.5571 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 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 13 1 0 0 0 12 15 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 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 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00002820 > 25.2288 > 0.000127752 > 1 > ZINC00002820-1 $$$$ ZINC00002820 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -7.5463 11.1195 1.3201 C 0 0 0 0 0 0 -7.3083 10.6316 0.0075 O 0 0 0 0 0 0 -6.1250 9.9726 -0.2320 C 0 0 0 0 0 0 -5.1458 9.6913 0.7444 C 0 0 0 0 0 0 -3.9832 9.0050 0.3627 C 0 0 0 0 0 0 -3.7553 8.5660 -0.8974 N 0 0 0 0 0 0 -4.6754 8.8803 -1.8399 C 0 0 0 0 0 0 -5.8730 9.5502 -1.5465 C 0 0 0 0 0 0 -4.3672 8.4444 -3.2620 C 0 0 0 0 0 0 -5.0307 6.7783 -3.5835 S 0 0 0 0 0 0 -4.1021 5.6426 -2.6093 C 0 0 0 0 0 0 -4.0445 4.3041 -2.8125 N 0 0 0 0 0 0 -4.5194 3.7774 -3.5369 H 0 0 0 0 0 0 -3.2282 3.7431 -1.8547 C 0 0 0 0 0 0 -2.8159 4.7489 -1.0923 C 0 0 0 0 0 0 -1.9653 4.4371 -0.0094 C 0 0 0 0 0 0 -1.7512 3.0659 -0.0096 C 0 0 0 0 0 0 -2.6044 2.2218 -1.3324 S 0 0 0 0 0 0 -0.9419 2.3050 0.9218 C 0 0 0 0 0 0 -0.3282 2.8568 1.8751 N 0 0 0 0 0 0 0.3771 1.8413 2.6085 C 0 0 0 0 0 0 0.0573 0.5307 1.8880 C 0 0 0 0 0 0 -0.7865 0.9553 0.8373 O 0 0 0 0 0 0 -7.5911 10.3060 2.0454 H 0 0 0 0 0 0 -6.7799 11.8334 1.6251 H 0 0 0 0 0 0 -8.5059 11.6358 1.3443 H 0 0 0 0 0 0 -5.2587 9.9925 1.7750 H 0 0 0 0 0 0 -3.2234 8.7729 1.0944 H 0 0 0 0 0 0 -6.5967 9.7632 -2.3213 H 0 0 0 0 0 0 -3.2919 8.4626 -3.4439 H 0 0 0 0 0 0 -4.8172 9.1486 -3.9633 H 0 0 0 0 0 0 -1.5529 5.1453 0.6964 H 0 0 0 0 0 0 0.0435 1.8128 3.6472 H 0 0 0 0 0 0 1.4501 2.0401 2.6094 H 0 0 0 0 0 0 -0.4622 -0.1763 2.5360 H 0 0 0 0 0 0 0.9539 0.0526 1.4913 H 0 0 0 0 0 0 -3.3404 5.9376 -1.5351 N 0 3 0 0 0 0 -3.2472 6.8775 -1.1308 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 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 2 0 0 0 12 13 1 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 37 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 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 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00002820 > -34.7014 > 0.000107387 > 1 > ZINC00002820-2 $$$$ ZINC00002820 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -7.6110 12.9975 -2.3819 C 0 0 0 0 0 0 -6.6619 11.9394 -2.3244 O 0 0 0 0 0 0 -6.5906 11.1823 -1.1793 C 0 0 0 0 0 0 -7.4053 11.3669 -0.0351 C 0 0 0 0 0 0 -7.2349 10.5218 1.0814 C 0 0 0 0 0 0 -5.4925 9.3251 -0.0169 C 0 0 0 0 0 0 -5.6305 10.1492 -1.1557 C 0 0 0 0 0 0 -4.4493 8.2093 0.0392 C 0 0 0 0 0 0 -5.0323 6.7948 1.0362 S 0 0 0 0 0 0 -3.9367 5.4171 0.8041 C 0 0 0 0 0 0 -4.3030 4.1153 0.9206 N 0 0 0 0 0 0 -5.2209 3.7450 1.1454 H 0 0 0 0 0 0 -3.2051 3.3165 0.6941 C 0 0 0 0 0 0 -2.1960 4.1445 0.4555 C 0 0 0 0 0 0 -0.9323 3.5672 0.2008 C 0 0 0 0 0 0 -1.0660 2.1876 0.2639 C 0 0 0 0 0 0 -2.7297 1.6588 0.6372 S 0 0 0 0 0 0 -0.0243 1.1994 0.0646 C 0 0 0 0 0 0 1.1600 1.5342 -0.2067 N 0 0 0 0 0 0 1.9475 0.3379 -0.3426 C 0 0 0 0 0 0 0.9736 -0.8149 -0.0917 C 0 0 0 0 0 0 -0.2440 -0.1404 0.1539 O 0 0 0 0 0 0 -8.6323 12.6261 -2.2850 H 0 0 0 0 0 0 -7.4241 13.7467 -1.6113 H 0 0 0 0 0 0 -7.5354 13.4969 -3.3483 H 0 0 0 0 0 0 -8.1586 12.1430 0.0043 H 0 0 0 0 0 0 -7.8232 10.6043 1.9880 H 0 0 0 0 0 0 -5.0068 10.0129 -2.0299 H 0 0 0 0 0 0 -3.5201 8.6011 0.4560 H 0 0 0 0 0 0 -4.2344 7.8641 -0.9737 H 0 0 0 0 0 0 -0.0152 4.1021 -0.0076 H 0 0 0 0 0 0 2.7651 0.3282 0.3803 H 0 0 0 0 0 0 2.3861 0.2741 -1.3399 H 0 0 0 0 0 0 1.2626 -1.4139 0.7729 H 0 0 0 0 0 0 0.8823 -1.4697 -0.9593 H 0 0 0 0 0 0 -6.2972 9.5453 1.0521 N 0 3 0 0 0 0 -6.1992 8.9383 1.8717 H 0 0 0 0 0 0 -2.6107 5.4560 0.5180 N 0 3 0 0 0 0 -2.0199 6.2704 0.4052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 36 2 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 10 11 1 0 0 0 10 38 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 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 18 22 1 0 0 0 18 19 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 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 M CHG 2 36 1 38 1 M END > ZINC00002820 > 97.0718 > 0.00010717 > 1 > ZINC00002820-3 $$$$ ZINC00005434 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.7458 8.4700 -0.3030 C 0 0 0 0 0 0 -0.7540 7.6327 0.2707 O 0 0 0 0 0 0 -0.9397 6.2662 0.2363 C 0 0 0 0 0 0 -2.0736 5.6432 -0.3388 C 0 0 0 0 0 0 -2.2009 4.2386 -0.3418 C 0 0 0 0 0 0 -1.1849 3.4285 0.2234 C 0 0 0 0 0 0 -0.0659 4.0582 0.8114 C 0 0 0 0 0 0 0.0686 5.4678 0.8201 C 0 0 0 0 0 0 1.1486 6.1274 1.3698 O 0 0 0 0 0 0 2.1922 5.3597 1.9501 C 0 0 0 0 0 0 -1.2538 1.9331 0.1644 C 0 0 0 0 0 0 -2.3315 1.2514 0.3392 N 0 0 0 0 0 0 -3.5710 1.8329 0.8400 N 0 0 0 0 0 0 -4.1303 2.7995 0.2133 C 0 0 0 0 0 0 -3.4619 3.5928 -0.8943 C 0 0 0 0 0 0 -5.5033 3.3029 0.6304 C 0 0 0 0 0 0 -6.0885 2.4776 1.6173 O 0 0 0 0 0 0 -0.0271 1.1662 -0.1868 C 0 0 0 0 0 0 0.2286 -0.0878 0.4160 C 0 0 0 0 0 0 1.3873 -0.8159 0.0805 C 0 0 0 0 0 0 2.2951 -0.2978 -0.8632 C 0 0 0 0 0 0 2.0421 0.9448 -1.4742 C 0 0 0 0 0 0 0.8846 1.6731 -1.1412 C 0 0 0 0 0 0 3.1515 1.5779 -2.6324 Cl 0 0 0 0 0 0 -1.8677 8.2719 -1.3687 H 0 0 0 0 0 0 -2.7060 8.3539 0.2012 H 0 0 0 0 0 0 -1.4417 9.5110 -0.1949 H 0 0 0 0 0 0 -2.8652 6.2326 -0.7738 H 0 0 0 0 0 0 0.6956 3.4316 1.2491 H 0 0 0 0 0 0 1.8312 4.7675 2.7919 H 0 0 0 0 0 0 2.6595 4.7016 1.2161 H 0 0 0 0 0 0 2.9635 6.0310 2.3275 H 0 0 0 0 0 0 -3.2194 2.9322 -1.7277 H 0 0 0 0 0 0 -4.1458 4.3484 -1.2814 H 0 0 0 0 0 0 -5.4105 4.3168 1.0212 H 0 0 0 0 0 0 -6.1606 3.3413 -0.2387 H 0 0 0 0 0 0 -5.4197 1.8344 1.8348 H 0 0 0 0 0 0 -0.4664 -0.4938 1.1390 H 0 0 0 0 0 0 1.5772 -1.7726 0.5454 H 0 0 0 0 0 0 3.1841 -0.8542 -1.1230 H 0 0 0 0 0 0 0.7037 2.6212 -1.6268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 18 1 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 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC00005434 > 56.2926 > 4.49031e-05 > 1 > ZINC00005434-4 $$$$ ZINC00006952 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.6872 -6.4716 0.9668 C 0 0 0 0 0 0 3.4713 -5.0388 0.5170 C 0 0 0 0 0 0 4.3752 -4.0293 0.9084 C 0 0 0 0 0 0 4.1744 -2.7002 0.4927 C 0 0 0 0 0 0 3.0683 -2.3616 -0.3107 C 0 0 0 0 0 0 2.1701 -3.3748 -0.7151 C 0 0 0 0 0 0 2.3673 -4.7079 -0.2984 C 0 0 0 0 0 0 1.4916 -5.6810 -0.6852 O 0 0 0 0 0 0 2.9440 -1.0708 -0.6816 N 0 0 0 0 0 0 1.9330 -0.1875 -0.8030 C 0 0 0 0 0 0 2.1772 1.2002 -0.8363 C 0 0 0 0 0 0 3.4689 1.7680 -0.7571 C 0 0 0 0 0 0 3.6377 3.1732 -0.7951 C 0 0 0 0 0 0 2.5043 4.0085 -0.9160 C 0 0 0 0 0 0 1.2180 3.4260 -0.9958 C 0 0 0 0 0 0 1.0416 2.0321 -0.9571 C 0 0 0 0 0 0 -0.1936 1.5151 -1.0342 N 0 0 0 0 0 0 -0.3038 0.1950 -0.9917 C 0 0 0 0 0 0 0.6888 -0.6775 -0.8817 N 0 0 0 0 0 0 2.7282 5.3699 -0.9492 O 0 0 0 0 0 0 1.6123 6.2387 -1.0686 C 0 0 0 0 0 0 4.8656 3.7945 -0.7215 O 0 0 0 0 0 0 6.0298 2.9964 -0.5695 C 0 0 0 0 0 0 5.0529 -1.7333 0.8576 F 0 0 0 0 0 0 2.8266 -6.8181 1.5395 H 0 0 0 0 0 0 3.8020 -7.1232 0.1001 H 0 0 0 0 0 0 4.5757 -6.5709 1.5902 H 0 0 0 0 0 0 5.2280 -4.2652 1.5265 H 0 0 0 0 0 0 1.3306 -3.1264 -1.3462 H 0 0 0 0 0 0 0.7687 -5.3541 -1.1990 H 0 0 0 0 0 0 3.8143 -0.5998 -0.4938 H 0 0 0 0 0 0 4.3256 1.1221 -0.6702 H 0 0 0 0 0 0 0.3284 4.0243 -1.0884 H 0 0 0 0 0 0 -1.3024 -0.2116 -1.0540 H 0 0 0 0 0 0 1.9608 7.2712 -1.0793 H 0 0 0 0 0 0 1.0696 6.0643 -1.9986 H 0 0 0 0 0 0 0.9305 6.1295 -0.2242 H 0 0 0 0 0 0 6.9036 3.6454 -0.5125 H 0 0 0 0 0 0 5.9956 2.4103 0.3499 H 0 0 0 0 0 0 6.1709 2.3299 -1.4213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 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 32 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00006952 > -100.721 > 0.000122223 > 1 > ZINC00006952-5 $$$$ ZINC00009466 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5152 6.7063 -0.5502 C 0 0 0 0 0 0 2.6409 5.7223 -0.1994 C 0 0 0 0 0 0 3.3602 6.1425 1.0909 C 0 0 0 0 0 0 2.1302 4.3454 -0.0915 C 0 0 0 0 0 0 1.7114 3.2013 -0.0193 C 0 0 0 0 0 0 1.2139 1.8746 0.0537 C 0 0 0 0 0 0 -0.0949 1.4370 0.0045 C 0 0 0 0 0 0 -0.0318 0.0616 0.1110 N 0 0 0 0 0 0 1.2566 -0.2771 0.2502 C 0 0 0 0 0 0 2.0593 0.7750 0.2104 N 0 0 0 0 0 0 -1.0656 -0.8965 0.1050 C 0 0 0 0 0 0 -0.8562 -2.1101 -0.5890 C 0 0 0 0 0 0 -1.8784 -3.0679 -0.6846 C 0 0 0 0 0 0 -3.1274 -2.8027 -0.1023 C 0 0 0 0 0 0 -3.3565 -1.5923 0.5811 C 0 0 0 0 0 0 -2.3228 -0.6205 0.7039 C 0 0 0 0 0 0 -2.5589 0.6349 1.5119 C 0 0 0 0 0 0 -3.0548 0.5303 2.6375 O 0 0 0 0 0 0 -2.3630 1.8495 0.9334 N 0 0 0 0 0 0 -1.3927 2.1683 -0.1264 C 0 0 0 0 0 0 -2.9522 3.0393 1.5591 C 0 0 0 0 0 0 -4.9546 -1.3450 1.2022 Cl 0 0 0 0 0 0 3.5899 5.8024 -1.2371 O 0 0 0 0 0 0 0.7455 6.7241 0.2224 H 0 0 0 0 0 0 1.8984 7.7222 -0.6530 H 0 0 0 0 0 0 1.0324 6.4447 -1.4929 H 0 0 0 0 0 0 4.1931 5.4771 1.3237 H 0 0 0 0 0 0 3.7646 7.1518 1.0064 H 0 0 0 0 0 0 2.6832 6.1329 1.9462 H 0 0 0 0 0 0 1.6253 -1.2855 0.3808 H 0 0 0 0 0 0 0.0906 -2.3015 -1.0715 H 0 0 0 0 0 0 -1.7101 -3.9926 -1.2180 H 0 0 0 0 0 0 -3.9256 -3.5282 -0.1869 H 0 0 0 0 0 0 -1.1880 3.2398 -0.1534 H 0 0 0 0 0 0 -1.8455 1.9354 -1.0908 H 0 0 0 0 0 0 -3.9319 2.8297 1.9930 H 0 0 0 0 0 0 -2.3025 3.4013 2.3571 H 0 0 0 0 0 0 -3.0969 3.8475 0.8417 H 0 0 0 0 0 0 3.8299 4.9210 -1.4858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00009466 > -1.96595 > 0.000115729 > 1 > ZINC00009466-6 $$$$ ZINC00009466 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2689 6.4651 -1.3404 C 0 0 0 0 0 0 2.6948 5.6484 -0.1113 C 0 0 0 0 0 0 2.4188 6.4130 1.1919 C 0 0 0 0 0 0 2.0405 4.3300 -0.0986 C 0 0 0 0 0 0 1.5903 3.1958 -0.0921 C 0 0 0 0 0 0 1.1458 1.8162 -0.0846 C 0 0 0 0 0 0 -0.1466 1.3577 -0.0453 C 0 0 0 0 0 0 -0.0342 -0.0165 -0.0410 N 0 0 0 0 0 0 1.2661 -0.3758 -0.0569 C 0 0 0 0 0 0 -1.1331 -0.9096 -0.0211 C 0 0 0 0 0 0 -1.0822 -2.0423 -0.8651 C 0 0 0 0 0 0 -2.1500 -2.9534 -0.9002 C 0 0 0 0 0 0 -3.2823 -2.7313 -0.1009 C 0 0 0 0 0 0 -3.3553 -1.6043 0.7390 C 0 0 0 0 0 0 -2.2773 -0.6773 0.7971 C 0 0 0 0 0 0 -2.3588 0.4990 1.7437 C 0 0 0 0 0 0 -2.5941 0.3128 2.9358 O 0 0 0 0 0 0 -2.2477 1.7432 1.2175 N 0 0 0 0 0 0 -1.4722 2.0641 0.0119 C 0 0 0 0 0 0 -2.6634 2.9058 2.0101 C 0 0 0 0 0 0 -4.8180 -1.3818 1.6365 Cl 0 0 0 0 0 0 4.0862 5.4549 -0.1977 O 0 0 0 0 0 0 1.1948 6.6565 -1.3410 H 0 0 0 0 0 0 2.7662 7.4357 -1.3690 H 0 0 0 0 0 0 2.5113 5.9503 -2.2718 H 0 0 0 0 0 0 2.7685 5.8615 2.0665 H 0 0 0 0 0 0 2.9172 7.3834 1.2012 H 0 0 0 0 0 0 1.3526 6.6006 1.3274 H 0 0 0 0 0 0 1.6504 -1.3858 -0.0402 H 0 0 0 0 0 0 -0.2341 -2.2242 -1.5096 H 0 0 0 0 0 0 -2.1103 -3.8186 -1.5478 H 0 0 0 0 0 0 -4.1109 -3.4257 -0.1368 H 0 0 0 0 0 0 -1.3047 3.1388 -0.0721 H 0 0 0 0 0 0 -2.0603 1.7859 -0.8647 H 0 0 0 0 0 0 -3.5538 2.6871 2.6044 H 0 0 0 0 0 0 -1.8713 3.2008 2.6997 H 0 0 0 0 0 0 -2.9135 3.7627 1.3838 H 0 0 0 0 0 0 4.5216 6.2964 -0.1822 H 0 0 0 0 0 0 1.9904 0.7487 -0.0875 N 0 3 0 0 0 0 3.0032 0.8089 -0.0993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 29 1 0 0 0 9 39 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00009466 > 37.1495 > 9.04303e-05 > 1 > ZINC00009466-7 $$$$ ZINC00010323 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.1965 0.3785 1.1835 C 0 0 0 0 0 0 -0.6729 1.2278 2.0561 C 0 0 0 0 0 0 -2.0355 1.3756 2.0152 C 0 0 0 0 0 0 -2.3507 2.2720 3.0320 N 0 0 0 0 0 0 -3.5482 2.7798 3.4478 C 0 0 0 0 0 0 -3.5895 3.6635 4.5018 C 0 0 0 0 0 0 -2.3968 4.0417 5.1609 C 0 0 0 0 0 0 -1.1837 3.5244 4.7582 C 0 0 0 0 0 0 -1.1258 2.6233 3.6556 C 0 0 0 0 0 0 -0.1112 1.9896 3.0681 N 0 0 0 0 0 0 -0.0136 3.8732 5.3910 O 0 0 0 0 0 0 0.0714 3.5849 6.7850 C 0 0 1 0 0 0 -0.7480 4.0479 7.3365 H 0 0 0 0 0 0 0.1205 2.1028 7.0913 C 0 0 0 0 0 0 -0.9208 1.1652 6.9493 C 0 0 0 0 0 0 -0.6699 -0.1797 7.3008 C 0 0 0 0 0 0 0.5972 -0.5685 7.7930 C 0 0 0 0 0 0 1.6278 0.3843 7.9432 C 0 0 0 0 0 0 1.3617 1.7193 7.5865 C 0 0 0 0 0 0 2.3091 2.8833 7.6758 C 0 0 0 0 0 0 1.4465 4.1128 7.2869 C 0 0 2 0 0 0 1.9417 4.7014 6.5127 H 0 0 0 0 0 0 1.2602 4.9509 8.4161 O 0 0 0 0 0 0 0.8215 -1.8608 8.1273 F 0 0 0 0 0 0 -3.0410 0.7271 1.1191 C 0 0 0 0 0 0 -3.8780 1.6639 0.4775 O 0 0 0 0 0 0 -0.0628 -0.6758 1.2767 H 0 0 0 0 0 0 1.2496 0.4819 1.4472 H 0 0 0 0 0 0 0.0925 0.6584 0.1355 H 0 0 0 0 0 0 -4.4239 2.4660 2.8904 H 0 0 0 0 0 0 -4.5415 4.0804 4.8188 H 0 0 0 0 0 0 -2.4356 4.7522 5.9811 H 0 0 0 0 0 0 -1.8882 1.4655 6.5761 H 0 0 0 0 0 0 -1.4483 -0.9202 7.1950 H 0 0 0 0 0 0 2.5938 0.0882 8.3239 H 0 0 0 0 0 0 2.7392 2.9587 8.6750 H 0 0 0 0 0 0 3.1185 2.7344 6.9603 H 0 0 0 0 0 0 2.0841 5.3635 8.6249 H 0 0 0 0 0 0 -2.5353 0.1358 0.3548 H 0 0 0 0 0 0 -3.6567 0.0337 1.6936 H 0 0 0 0 0 0 -4.3974 1.2133 -0.1728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 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 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 24 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 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00010323 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > 45.5538 > 6.47138e-05 > 1 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > ZINC00010323-8 $$$$ ZINC00013204 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.2219 8.8443 1.6862 C 0 0 0 0 0 0 4.1698 7.9620 2.4345 C 0 0 0 0 0 0 5.0852 7.0476 1.9532 C 0 0 0 0 0 0 5.6823 6.5027 3.0805 N 0 0 0 0 0 0 5.1325 7.0842 4.1484 C 0 0 0 0 0 0 4.2096 7.9798 3.8294 N 0 0 0 0 0 0 6.4002 5.7952 3.1068 H 0 0 0 0 0 0 5.4435 6.6358 0.5561 C 0 0 0 0 0 0 4.8196 5.3659 0.1588 N 0 0 0 0 0 0 5.6753 4.1842 0.3252 C 0 0 0 0 0 0 3.5050 5.3101 -0.1775 C 0 0 0 0 0 0 2.7932 6.3116 -0.2339 O 0 0 0 0 0 0 2.9276 3.9682 -0.4886 C 0 0 0 0 0 0 3.3432 2.9875 -1.3885 C 0 0 0 0 0 0 2.4334 1.9228 -1.3353 N 0 0 0 0 0 0 1.4589 2.2261 -0.4721 C 0 0 0 0 0 0 1.7155 3.4581 0.0487 C 0 0 0 0 0 0 0.8623 4.0538 0.9740 C 0 0 0 0 0 0 -0.2910 3.3389 1.3646 C 0 0 0 0 0 0 -0.5544 2.0572 0.8357 C 0 0 0 0 0 0 0.3297 1.4728 -0.0943 C 0 0 0 0 0 0 0.0830 -0.1406 -0.7481 S 0 0 0 0 0 0 1.7536 -0.5048 -1.3531 C 0 0 0 0 0 0 2.3420 0.6944 -2.1248 C 0 0 0 0 0 0 2.2525 8.3603 1.5682 H 0 0 0 0 0 0 3.0597 9.7855 2.2113 H 0 0 0 0 0 0 3.5942 9.0815 0.6905 H 0 0 0 0 0 0 5.4078 6.8521 5.1672 H 0 0 0 0 0 0 6.5275 6.5864 0.4501 H 0 0 0 0 0 0 5.1386 7.4171 -0.1427 H 0 0 0 0 0 0 5.9931 3.8044 -0.6456 H 0 0 0 0 0 0 6.5740 4.4038 0.9014 H 0 0 0 0 0 0 5.1552 3.3871 0.8589 H 0 0 0 0 0 0 4.1876 2.9763 -2.0623 H 0 0 0 0 0 0 1.0568 5.0367 1.3817 H 0 0 0 0 0 0 -0.9771 3.7754 2.0771 H 0 0 0 0 0 0 -1.4342 1.5134 1.1492 H 0 0 0 0 0 0 2.3887 -0.7514 -0.5014 H 0 0 0 0 0 0 1.7145 -1.3897 -1.9889 H 0 0 0 0 0 0 3.3394 0.4438 -2.4865 H 0 0 0 0 0 0 1.7319 0.9034 -3.0047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 28 1 0 0 0 5 6 2 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 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 34 1 0 0 0 15 24 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 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00013204 > 43.603 > 7.44399e-05 > 1 > ZINC00013204-9 $$$$ ZINC00013204 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.7727 9.2554 0.7124 C 0 0 0 0 0 0 4.7149 8.6654 1.5874 C 0 0 0 0 0 0 4.5199 7.3744 2.0280 C 0 0 0 0 0 0 2.8944 8.6566 2.8731 C 0 0 0 0 0 0 3.7003 9.4194 2.1277 N 0 0 0 0 0 0 3.5763 10.4175 1.9838 H 0 0 0 0 0 0 5.3314 6.1180 1.7986 C 0 0 0 0 0 0 4.6659 4.9934 1.1054 N 0 0 0 0 0 0 5.4351 4.4387 -0.0188 C 0 0 0 0 0 0 3.4796 4.4743 1.5156 C 0 0 0 0 0 0 2.9785 4.7829 2.5993 O 0 0 0 0 0 0 2.7831 3.5133 0.6101 C 0 0 0 0 0 0 2.5186 3.5880 -0.7579 C 0 0 0 0 0 0 1.7893 2.4521 -1.1323 N 0 0 0 0 0 0 1.5610 1.7032 -0.0492 C 0 0 0 0 0 0 2.1353 2.3161 1.0238 C 0 0 0 0 0 0 2.0522 1.7751 2.3050 C 0 0 0 0 0 0 1.3488 0.5616 2.4653 C 0 0 0 0 0 0 0.7612 -0.0800 1.3545 C 0 0 0 0 0 0 0.8660 0.4838 0.0670 C 0 0 0 0 0 0 0.1972 -0.2918 -1.3602 S 0 0 0 0 0 0 1.1361 0.5527 -2.6609 C 0 0 0 0 0 0 1.1860 2.0745 -2.4121 C 0 0 0 0 0 0 5.4692 10.2302 0.3284 H 0 0 0 0 0 0 6.7012 9.3790 1.2716 H 0 0 0 0 0 0 5.9691 8.6030 -0.1395 H 0 0 0 0 0 0 2.0109 8.9701 3.4083 H 0 0 0 0 0 0 5.6687 5.7522 2.7701 H 0 0 0 0 0 0 6.2419 6.4097 1.2741 H 0 0 0 0 0 0 5.1401 4.9114 -0.9559 H 0 0 0 0 0 0 6.5091 4.5840 0.1033 H 0 0 0 0 0 0 5.2978 3.3604 -0.1215 H 0 0 0 0 0 0 2.7707 4.3491 -1.4825 H 0 0 0 0 0 0 2.4961 2.2523 3.1664 H 0 0 0 0 0 0 1.2601 0.1124 3.4452 H 0 0 0 0 0 0 0.2338 -1.0150 1.4850 H 0 0 0 0 0 0 2.1458 0.1411 -2.6883 H 0 0 0 0 0 0 0.6773 0.3346 -3.6260 H 0 0 0 0 0 0 1.7468 2.5565 -3.2134 H 0 0 0 0 0 0 0.1759 2.4856 -2.4446 H 0 0 0 0 0 0 3.3966 7.4210 2.8155 N 0 3 0 0 0 0 2.9770 6.5828 3.2288 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 5 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 41 2 0 0 0 5 6 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 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00013204 > 74.0865 > 9.04621e-05 > 1 > ZINC00013204-10 $$$$ ZINC00019876 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.4692 4.7192 -2.2902 C 0 0 0 0 0 0 -1.6506 3.7411 -2.4693 C 0 0 0 0 0 0 -2.6653 3.7350 -1.2928 C 0 0 2 0 0 0 -3.4893 5.0099 -1.5478 C 0 0 1 0 0 0 -2.9817 5.8237 -1.0275 H 0 0 0 0 0 0 -3.3335 5.2493 -3.0568 C 0 0 0 0 0 0 -2.4536 4.2339 -3.5312 O 0 0 0 0 0 0 -4.9640 4.9944 -1.0813 C 0 0 0 0 0 0 -5.5745 6.3834 -1.0603 C 0 0 0 0 0 0 -5.2847 7.2595 0.0068 C 0 0 0 0 0 0 -5.8424 8.5526 0.0311 C 0 0 0 0 0 0 -6.6917 8.9735 -1.0100 C 0 0 0 0 0 0 -6.9838 8.1005 -2.0756 C 0 0 0 0 0 0 -6.4271 6.8067 -2.1018 C 0 0 0 0 0 0 -7.3729 10.5575 -0.9810 Cl 0 0 0 0 0 0 -1.9999 3.6468 0.1064 C 0 0 0 0 0 0 -2.9419 3.6567 1.2104 N 0 0 0 0 0 0 -3.7958 2.7210 1.6284 C 0 0 0 0 0 0 -4.5017 3.0834 2.6918 N 0 0 0 0 0 0 -3.9954 4.3359 2.8939 C 0 0 0 0 0 0 -3.0573 4.7297 2.0309 N 0 0 0 0 0 0 -3.4958 2.6009 -1.4757 O 0 0 0 0 0 0 -1.1065 2.3572 -2.8782 C 0 0 0 0 0 0 0.2353 4.3608 -1.5395 H 0 0 0 0 0 0 0.0848 4.8294 -3.2229 H 0 0 0 0 0 0 -0.7901 5.7163 -1.9898 H 0 0 0 0 0 0 -2.9105 6.2357 -3.2512 H 0 0 0 0 0 0 -4.2788 5.1841 -3.5960 H 0 0 0 0 0 0 -5.5607 4.3331 -1.7107 H 0 0 0 0 0 0 -5.0488 4.5899 -0.0751 H 0 0 0 0 0 0 -4.6327 6.9418 0.8089 H 0 0 0 0 0 0 -5.6201 9.2232 0.8480 H 0 0 0 0 0 0 -7.6369 8.4259 -2.8719 H 0 0 0 0 0 0 -6.6585 6.1442 -2.9233 H 0 0 0 0 0 0 -1.3061 4.4746 0.2546 H 0 0 0 0 0 0 -1.4069 2.7351 0.1818 H 0 0 0 0 0 0 -3.9068 1.7643 1.1372 H 0 0 0 0 0 0 -4.3292 4.9770 3.6971 H 0 0 0 0 0 0 -3.6577 2.5517 -2.4098 H 0 0 0 0 0 0 -1.8940 1.6733 -3.1938 H 0 0 0 0 0 0 -0.4166 2.4434 -3.7179 H 0 0 0 0 0 0 -0.5680 1.8862 -2.0559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00019876 > 3_S_22_2_16_4 > 4_R_3_6_8_5 > 14.4956 > 6.93784e-05 > 1 > 3_S_22_2_16_4 > 4_R_3_6_8_5 > 3_S_22_2_16_4 > 4_R_3_6_8_5 > ZINC00019876-11 $$$$ ZINC00024317 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.7890 -1.0861 -2.0990 C 0 0 0 0 0 0 5.2362 -1.2097 -0.6753 C 0 0 0 0 0 0 4.2151 -0.1701 -0.3573 C 0 0 0 0 0 0 2.8586 -0.2544 -0.1332 C 0 0 0 0 0 0 2.5088 1.0999 0.1093 C 0 0 0 0 0 0 1.2560 1.6987 0.3961 C 0 0 0 0 0 0 1.2528 3.0987 0.6075 C 0 0 0 0 0 0 2.3461 3.8924 0.5145 N 0 0 0 0 0 0 3.5421 3.3212 0.2254 C 0 0 0 0 0 0 3.6278 1.9347 0.0250 C 0 0 0 0 0 0 4.7065 1.1248 -0.2732 O 0 0 0 0 0 0 4.6664 4.1125 0.1296 O 0 0 0 0 0 0 4.5143 5.5082 0.3550 C 0 0 0 0 0 0 -0.0033 0.8907 0.5285 C 0 0 0 0 0 0 0.0206 -0.2000 1.0938 O 0 0 0 0 0 0 -1.0871 1.4233 -0.0615 N 0 0 0 0 0 0 -2.4299 0.9533 -0.1191 C 0 0 0 0 0 0 -2.9243 -0.1776 0.5692 C 0 0 0 0 0 0 -4.2786 -0.5251 0.4253 C 0 0 0 0 0 0 -5.1409 0.1730 -0.3373 N 0 0 0 0 0 0 -4.6733 1.2554 -0.9895 C 0 0 0 0 0 0 -3.3348 1.6881 -0.9132 C 0 0 0 0 0 0 -2.8211 3.0953 -1.7782 Cl 0 0 0 0 0 0 4.9939 -1.1845 -2.8384 H 0 0 0 0 0 0 6.2675 -0.1178 -2.2501 H 0 0 0 0 0 0 6.5307 -1.8594 -2.2989 H 0 0 0 0 0 0 6.0561 -1.1367 0.0401 H 0 0 0 0 0 0 4.8017 -2.2004 -0.5385 H 0 0 0 0 0 0 2.1859 -1.0999 -0.1254 H 0 0 0 0 0 0 0.3346 3.6126 0.8531 H 0 0 0 0 0 0 4.1460 5.7103 1.3619 H 0 0 0 0 0 0 5.4812 5.9997 0.2502 H 0 0 0 0 0 0 3.8331 5.9561 -0.3699 H 0 0 0 0 0 0 -0.9379 2.2794 -0.5732 H 0 0 0 0 0 0 -2.2984 -0.7875 1.2034 H 0 0 0 0 0 0 -4.6803 -1.3861 0.9391 H 0 0 0 0 0 0 -5.3898 1.7961 -1.5902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 M END > ZINC00024317 > -24.7279 > 0.000121985 > 1 > ZINC00024317-12 $$$$ ZINC00027336 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.3266 2.2625 6.2561 C 0 0 0 0 0 0 2.0018 1.4830 6.2229 C 0 0 0 0 0 0 1.2982 1.5466 7.5859 C 0 0 0 0 0 0 1.0739 1.9874 5.1053 C 0 0 0 0 0 0 1.6692 1.7454 3.8414 O 0 0 0 0 0 0 1.0389 2.1474 2.7352 C 0 0 0 0 0 0 -0.0432 2.7356 2.7064 O 0 0 0 0 0 0 1.8320 1.8022 1.4673 C 0 0 0 0 0 0 1.1326 2.0858 0.0981 C 0 0 2 0 0 0 0.8615 3.6001 -0.0318 C 0 0 0 0 0 0 1.7647 4.4059 0.1953 O 0 0 0 0 0 0 -0.3389 4.0374 -0.4135 N 0 0 0 0 0 0 -1.4543 3.3035 -0.6316 C 0 0 0 0 0 0 -2.7997 4.1347 -1.1678 S 0 0 0 0 0 0 -1.3660 1.9500 -0.3810 N 0 0 0 0 0 0 -0.2243 1.3280 0.0340 C 0 0 0 0 0 0 -0.2045 0.1343 0.3527 O 0 0 0 0 0 0 -2.5869 1.1217 -0.5374 C 0 0 0 0 0 0 1.9990 1.6549 -1.1155 C 0 0 0 0 0 0 3.3203 1.1631 -0.9483 C 0 0 0 0 0 0 4.0981 0.7809 -2.0580 C 0 0 0 0 0 0 3.5751 0.8824 -3.3584 C 0 0 0 0 0 0 2.2705 1.3688 -3.5479 C 0 0 0 0 0 0 1.4919 1.7516 -2.4398 C 0 0 0 0 0 0 3.1588 3.3239 6.4415 H 0 0 0 0 0 0 3.9856 1.8873 7.0396 H 0 0 0 0 0 0 3.8628 2.1729 5.3108 H 0 0 0 0 0 0 2.2307 0.4354 6.0208 H 0 0 0 0 0 0 0.3789 0.9597 7.5819 H 0 0 0 0 0 0 1.9348 1.1504 8.3776 H 0 0 0 0 0 0 1.0362 2.5715 7.8511 H 0 0 0 0 0 0 0.8743 3.0532 5.2291 H 0 0 0 0 0 0 0.1143 1.4699 5.1519 H 0 0 0 0 0 0 2.0876 0.7444 1.5293 H 0 0 0 0 0 0 2.7690 2.3561 1.5218 H 0 0 0 0 0 0 -0.4324 5.0337 -0.5324 H 0 0 0 0 0 0 -3.3671 1.4562 0.1485 H 0 0 0 0 0 0 -2.9759 1.1899 -1.5546 H 0 0 0 0 0 0 -2.4564 0.0557 -0.3470 H 0 0 0 0 0 0 3.7742 1.0660 0.0259 H 0 0 0 0 0 0 5.1016 0.4082 -1.9100 H 0 0 0 0 0 0 4.1737 0.5879 -4.2086 H 0 0 0 0 0 0 1.8659 1.4477 -4.5469 H 0 0 0 0 0 0 0.4947 2.1197 -2.6324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 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 34 1 0 0 0 8 35 1 0 0 0 9 16 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 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00027336 > 9_S_16_10_19_8 > -35.283 > 0.000115817 > 1 > 9_S_16_10_19_8 > 9_S_16_10_19_8 > ZINC00027336-13 $$$$ ZINC00029005 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.3017 -6.5242 1.1975 C 0 0 0 0 0 0 0.0472 -7.7931 1.7535 C 0 0 0 0 0 0 -0.2256 -8.8885 0.9148 C 0 0 0 0 0 0 -0.2408 -8.7156 -0.4807 C 0 0 0 0 0 0 0.0132 -7.4480 -1.0402 C 0 0 0 0 0 0 0.2790 -6.3372 -0.2018 C 0 0 0 0 0 0 0.5596 -5.0307 -0.6852 N 0 0 0 0 0 0 0.3464 -4.4921 -1.8989 C 0 0 0 0 0 0 -0.1644 -5.0867 -2.8441 O 0 0 0 0 0 0 0.7736 -3.0356 -2.0833 C 0 0 0 0 0 0 1.1926 -2.1591 -0.5344 S 0 0 0 0 0 0 1.5670 -0.5686 -1.2042 C 0 0 0 0 0 0 1.6361 -0.3031 -2.5099 N 0 0 0 0 0 0 1.9829 1.0224 -2.6017 N 0 0 0 0 0 0 2.0915 1.4505 -1.3432 C 0 0 0 0 0 0 1.8271 0.4978 -0.4182 N 0 0 0 0 0 0 1.8699 0.5372 1.0429 C 0 0 0 0 0 0 1.6358 1.9294 1.6527 C 0 0 0 0 0 0 2.8317 2.8917 1.5360 C 0 0 0 0 0 0 3.4908 2.9485 0.1478 C 0 0 0 0 0 0 2.4891 2.8568 -1.0116 C 0 0 0 0 0 0 -0.4688 -10.1070 1.4506 F 0 0 0 0 0 0 0.5086 -5.6958 1.8590 H 0 0 0 0 0 0 0.0603 -7.9318 2.8242 H 0 0 0 0 0 0 -0.4457 -9.5592 -1.1228 H 0 0 0 0 0 0 0.0043 -7.3573 -2.1159 H 0 0 0 0 0 0 0.9301 -4.3718 -0.0157 H 0 0 0 0 0 0 -0.0344 -2.5038 -2.5874 H 0 0 0 0 0 0 1.6336 -3.0178 -2.7536 H 0 0 0 0 0 0 1.0953 -0.1312 1.4199 H 0 0 0 0 0 0 2.8243 0.1252 1.3725 H 0 0 0 0 0 0 0.7458 2.3760 1.2066 H 0 0 0 0 0 0 1.3965 1.8147 2.7109 H 0 0 0 0 0 0 2.4928 3.8909 1.8139 H 0 0 0 0 0 0 3.5912 2.6243 2.2722 H 0 0 0 0 0 0 4.0382 3.8890 0.0740 H 0 0 0 0 0 0 4.2413 2.1632 0.0438 H 0 0 0 0 0 0 1.5960 3.4508 -0.8168 H 0 0 0 0 0 0 2.9469 3.2870 -1.9035 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 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 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00029005 > -0.723471 > 0.000104521 > 1 > ZINC00029005-14 $$$$ ZINC00031486 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.1121 -2.1616 -1.2102 C 0 0 0 0 0 0 3.8899 -0.8100 -0.5629 C 0 0 0 0 0 0 4.9888 -0.0170 -0.1821 C 0 0 0 0 0 0 4.7802 1.2368 0.4218 C 0 0 0 0 0 0 3.4664 1.7138 0.6537 C 0 0 0 0 0 0 2.3646 0.9155 0.2722 C 0 0 0 0 0 0 2.5799 -0.3454 -0.3343 C 0 0 0 0 0 0 1.0834 1.4638 0.5402 N 0 0 0 0 0 0 -0.1503 0.9878 0.3035 C 0 0 0 0 0 0 -0.4124 -0.0940 -0.2288 O 0 0 0 0 0 0 -1.3292 1.9118 0.7547 C 0 0 0 0 0 0 -1.0854 3.4017 1.4862 S 0 0 0 0 0 0 -2.5260 1.3476 0.4756 N 0 0 0 0 0 0 -3.8326 1.9262 0.7570 C 0 0 0 0 0 0 -4.9439 1.0280 0.3143 C 0 0 0 0 0 0 -6.3063 1.1344 0.3639 C 0 0 0 0 0 0 -6.8261 -0.0543 -0.2203 C 0 0 0 0 0 0 -5.7422 -0.8011 -0.5846 C 0 0 0 0 0 0 -4.5874 -0.1561 -0.2660 O 0 0 0 0 0 0 3.1820 2.9314 1.2404 O 0 0 0 0 0 0 4.2663 3.7588 1.6349 C 0 0 0 0 0 0 4.0907 -2.9479 -0.4553 H 0 0 0 0 0 0 3.3345 -2.3709 -1.9456 H 0 0 0 0 0 0 5.0751 -2.1999 -1.7201 H 0 0 0 0 0 0 5.9973 -0.3664 -0.3503 H 0 0 0 0 0 0 5.6483 1.8141 0.6986 H 0 0 0 0 0 0 1.7552 -0.9740 -0.6319 H 0 0 0 0 0 0 1.0994 2.3744 0.9850 H 0 0 0 0 0 0 -2.4915 0.4377 0.0290 H 0 0 0 0 0 0 -3.9259 2.1159 1.8275 H 0 0 0 0 0 0 -3.9230 2.8891 0.2516 H 0 0 0 0 0 0 -6.8616 1.9670 0.7713 H 0 0 0 0 0 0 -7.8620 -0.3293 -0.3572 H 0 0 0 0 0 0 -5.6179 -1.7652 -1.0574 H 0 0 0 0 0 0 4.8879 3.2703 2.3864 H 0 0 0 0 0 0 4.8836 4.0413 0.7811 H 0 0 0 0 0 0 3.8759 4.6757 2.0763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00031486 > -13.3647 > 8.25322e-05 > 1 > ZINC00031486-15 $$$$ ZINC00031886 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4219 -2.8143 0.1673 C 0 0 0 0 0 0 -1.1514 -2.1779 -0.4169 C 0 0 0 0 0 0 0.0886 -2.9537 0.0765 C 0 0 0 0 0 0 1.3843 -2.2287 -0.2675 C 0 0 0 0 0 0 2.4075 -2.8681 -0.5104 O 0 0 0 0 0 0 1.2944 -0.7526 -0.2467 C 0 0 0 0 0 0 2.4516 0.0347 -0.4156 C 0 0 0 0 0 0 2.3568 1.4360 -0.3679 C 0 0 0 0 0 0 1.1208 2.0748 -0.1540 C 0 0 0 0 0 0 -0.0397 1.2788 0.0075 C 0 0 0 0 0 0 0.0381 -0.1275 -0.0515 C 0 0 0 0 0 0 -1.1286 -0.8468 0.1006 O 0 0 0 0 0 0 1.1391 3.4542 -0.1228 O 0 0 0 0 0 0 -0.0831 4.1359 0.1264 C 0 0 0 0 0 0 0.1062 5.6414 0.1119 C 0 0 0 0 0 0 -0.5660 6.4534 1.0504 C 0 0 0 0 0 0 -0.4004 7.8526 1.0230 C 0 0 0 0 0 0 0.4322 8.4459 0.0548 C 0 0 0 0 0 0 1.0981 7.6400 -0.8883 C 0 0 0 0 0 0 0.9332 6.2409 -0.8618 C 0 0 0 0 0 0 0.6329 10.1582 0.0221 Cl 0 0 0 0 0 0 3.4673 2.2060 -0.5210 O 0 0 0 0 0 0 -1.2687 -2.1224 -1.9564 C 0 0 0 0 0 0 -3.3136 -2.2616 -0.1307 H 0 0 0 0 0 0 -2.5430 -3.8446 -0.1686 H 0 0 0 0 0 0 -2.3947 -2.8217 1.2575 H 0 0 0 0 0 0 0.0546 -3.0710 1.1593 H 0 0 0 0 0 0 0.1140 -3.9545 -0.3541 H 0 0 0 0 0 0 3.4135 -0.4334 -0.5719 H 0 0 0 0 0 0 -1.0103 1.7208 0.1686 H 0 0 0 0 0 0 -0.8187 3.8846 -0.6392 H 0 0 0 0 0 0 -0.4850 3.8317 1.0945 H 0 0 0 0 0 0 -1.2086 6.0077 1.7958 H 0 0 0 0 0 0 -0.9118 8.4737 1.7437 H 0 0 0 0 0 0 1.7341 8.0971 -1.6322 H 0 0 0 0 0 0 1.4435 5.6269 -1.5901 H 0 0 0 0 0 0 3.2206 3.1165 -0.4308 H 0 0 0 0 0 0 -0.4204 -1.6225 -2.4243 H 0 0 0 0 0 0 -1.3326 -3.1238 -2.3834 H 0 0 0 0 0 0 -2.1640 -1.5788 -2.2597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00031886 > -1.03132 > 0.000149799 > 1 > ZINC00031886-16 $$$$ ZINC00034275 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1264 -4.6334 -2.2337 C 0 0 0 0 0 0 -0.1148 -4.9690 -3.6019 C 0 0 0 0 0 0 1.1059 -5.0521 -4.2972 C 0 0 0 0 0 0 2.3163 -4.7999 -3.6245 C 0 0 0 0 0 0 2.3082 -4.4635 -2.2562 C 0 0 0 0 0 0 1.0852 -4.3779 -1.5556 C 0 0 0 0 0 0 1.0657 -4.0103 -0.0810 C 0 0 0 0 0 0 0.4663 -2.6651 0.1675 C 0 0 0 0 0 0 -0.6413 -2.4943 0.8977 N 0 0 0 0 0 0 -1.0168 -1.1612 0.9818 N 0 0 0 0 0 0 -0.1783 -0.3600 0.3133 C 0 0 0 0 0 0 1.1542 -1.1805 -0.4830 S 0 0 0 0 0 0 -0.3254 1.0448 0.2127 N 0 0 0 0 0 0 -1.2073 1.8524 0.8233 C 0 0 0 0 0 0 -2.0532 1.4862 1.6348 O 0 0 0 0 0 0 -1.1069 3.3432 0.4643 C 0 0 0 0 0 0 -0.7708 4.1886 1.7118 C 0 0 0 0 0 0 -0.6904 5.6873 1.3728 C 0 0 0 0 0 0 -1.9915 6.1785 0.7186 C 0 0 0 0 0 0 -2.3433 5.3413 -0.5215 C 0 0 0 0 0 0 -2.4189 3.8437 -0.1772 C 0 0 0 0 0 0 1.1167 -5.3730 -5.6118 F 0 0 0 0 0 0 -1.0691 -4.5681 -1.7076 H 0 0 0 0 0 0 -1.0411 -5.1629 -4.1225 H 0 0 0 0 0 0 3.2494 -4.8662 -4.1642 H 0 0 0 0 0 0 3.2447 -4.2715 -1.7526 H 0 0 0 0 0 0 2.0757 -4.0218 0.3288 H 0 0 0 0 0 0 0.4981 -4.7639 0.4669 H 0 0 0 0 0 0 0.3270 1.4989 -0.4021 H 0 0 0 0 0 0 -0.3037 3.4772 -0.2615 H 0 0 0 0 0 0 -1.5305 4.0324 2.4805 H 0 0 0 0 0 0 0.1729 3.8582 2.1478 H 0 0 0 0 0 0 0.1499 5.8693 0.7015 H 0 0 0 0 0 0 -0.4911 6.2620 2.2782 H 0 0 0 0 0 0 -1.8984 7.2303 0.4452 H 0 0 0 0 0 0 -2.8073 6.1202 1.4410 H 0 0 0 0 0 0 -1.5958 5.5040 -1.2990 H 0 0 0 0 0 0 -3.2957 5.6750 -0.9357 H 0 0 0 0 0 0 -2.6408 3.2692 -1.0777 H 0 0 0 0 0 0 -3.2539 3.6712 0.5050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 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 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 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 33 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 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00034275 > 7.08717 > 0.000115269 > 1 > ZINC00034275-17 $$$$ ZINC00036045 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3967 1.6402 0.3054 C 0 0 0 0 0 0 -1.1082 2.2340 0.3598 O 0 0 0 0 0 0 -0.0070 1.4326 0.1382 C 0 0 0 0 0 0 -0.0783 0.0265 -0.0059 C 0 0 0 0 0 0 1.0857 -0.7377 -0.2273 C 0 0 0 0 0 0 2.3340 -0.0862 -0.3425 C 0 0 0 0 0 0 2.4280 1.3190 -0.2012 C 0 0 0 0 0 0 1.2555 2.0646 0.0536 C 0 0 0 0 0 0 1.3533 3.4263 0.1818 O 0 0 0 0 0 0 1.3147 3.8698 1.5274 C 0 0 0 0 0 0 3.6143 2.0181 -0.2849 O 0 0 0 0 0 0 4.7679 1.3406 -0.7587 C 0 0 0 0 0 0 0.9742 -2.2266 -0.3798 C 0 0 0 0 0 0 -0.0241 -2.7182 -0.9015 O 0 0 0 0 0 0 1.9759 -2.9128 0.1959 N 0 0 0 0 0 0 2.2314 -4.3041 0.1828 C 0 0 0 0 0 0 3.1709 -4.7544 1.1351 C 0 0 0 0 0 0 3.5029 -6.1216 1.1877 C 0 0 0 0 0 0 2.8954 -7.0034 0.2805 C 0 0 0 0 0 0 1.9801 -6.4729 -0.6439 C 0 0 0 0 0 0 1.6676 -5.1622 -0.6939 N 0 0 0 0 0 0 3.2678 -8.6877 0.3017 Cl 0 0 0 0 0 0 -3.1539 2.4137 0.4319 H 0 0 0 0 0 0 -2.5752 1.1592 -0.6575 H 0 0 0 0 0 0 -2.5337 0.9118 1.1055 H 0 0 0 0 0 0 -1.0224 -0.4951 0.0521 H 0 0 0 0 0 0 3.2134 -0.6746 -0.5518 H 0 0 0 0 0 0 2.1141 3.4141 2.1135 H 0 0 0 0 0 0 1.4515 4.9506 1.5578 H 0 0 0 0 0 0 0.3599 3.6408 2.0016 H 0 0 0 0 0 0 5.0942 0.5722 -0.0571 H 0 0 0 0 0 0 4.5941 0.8900 -1.7370 H 0 0 0 0 0 0 5.5838 2.0553 -0.8661 H 0 0 0 0 0 0 2.6274 -2.3485 0.7112 H 0 0 0 0 0 0 3.6339 -4.0747 1.8349 H 0 0 0 0 0 0 4.2135 -6.4882 1.9137 H 0 0 0 0 0 0 1.4907 -7.1118 -1.3642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC00036045 > -7.43655 > 4.04875e-05 > 1 > ZINC00036045-18 $$$$ ZINC00037914 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2949 1.2582 -2.1198 C 0 0 0 0 0 0 0.4355 2.0251 -1.1310 C 0 0 0 0 0 0 -0.8898 1.6093 -0.8890 C 0 0 0 0 0 0 -1.7125 2.2991 0.0220 C 0 0 0 0 0 0 -1.1876 3.4269 0.6992 C 0 0 0 0 0 0 0.1371 3.8527 0.4655 C 0 0 0 0 0 0 0.9518 3.1510 -0.4515 C 0 0 0 0 0 0 2.5777 3.6693 -0.7418 Cl 0 0 0 0 0 0 0.6768 5.0648 1.2038 C 0 0 0 0 0 0 -2.9917 1.8176 0.1912 O 0 0 0 0 0 0 -3.8501 2.4927 1.1120 C 0 0 0 0 0 0 -5.2148 1.8005 1.1516 C 0 0 0 0 0 0 -6.1017 2.2627 1.8654 O 0 0 0 0 0 0 -5.3407 0.7130 0.3719 N 0 0 0 0 0 0 -6.4498 -0.1532 0.1670 C 0 0 0 0 0 0 -6.3393 -1.0919 -0.8936 C 0 0 0 0 0 0 -7.3816 -2.0041 -1.1739 C 0 0 0 0 0 0 -8.5275 -1.9557 -0.3671 C 0 0 0 0 0 0 -8.6440 -1.0539 0.6689 C 0 0 0 0 0 0 -7.6241 -0.1366 0.9689 C 0 0 0 0 0 0 -9.8412 -1.2246 1.2856 O 0 0 0 0 0 0 -10.4832 -2.2673 0.5981 C 0 0 0 0 0 0 -9.6466 -2.7196 -0.4358 O 0 0 0 0 0 0 1.6158 1.9132 -2.9303 H 0 0 0 0 0 0 2.1831 0.8651 -1.6242 H 0 0 0 0 0 0 0.7537 0.4194 -2.5577 H 0 0 0 0 0 0 -1.2870 0.7489 -1.4069 H 0 0 0 0 0 0 -1.7855 3.9827 1.4048 H 0 0 0 0 0 0 0.9792 5.8361 0.4948 H 0 0 0 0 0 0 -0.0680 5.4956 1.8730 H 0 0 0 0 0 0 1.5465 4.7881 1.8007 H 0 0 0 0 0 0 -3.4262 2.4780 2.1172 H 0 0 0 0 0 0 -3.9977 3.5311 0.8115 H 0 0 0 0 0 0 -4.5060 0.5210 -0.1637 H 0 0 0 0 0 0 -5.4508 -1.1182 -1.5072 H 0 0 0 0 0 0 -7.3032 -2.7173 -1.9808 H 0 0 0 0 0 0 -7.7608 0.5433 1.7955 H 0 0 0 0 0 0 -11.4216 -1.9038 0.1775 H 0 0 0 0 0 0 -10.6901 -3.0867 1.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00037914 > 19.4719 > 0.000151179 > 1 > ZINC00037914-19 $$$$ ZINC00038372 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1920 -4.5752 -1.0875 C 0 0 0 0 0 0 2.3766 -3.0615 -1.0887 C 0 0 0 0 0 0 3.4702 -2.6038 -1.4135 O 0 0 0 0 0 0 1.2118 -2.2190 -0.6920 C 0 0 0 0 0 0 -0.0573 -2.7817 -0.4184 C 0 0 0 0 0 0 -1.1394 -1.9547 -0.0641 C 0 0 0 0 0 0 -0.9651 -0.5618 0.0247 C 0 0 0 0 0 0 0.2949 0.0183 -0.2297 C 0 0 0 0 0 0 1.3763 -0.8176 -0.5994 C 0 0 0 0 0 0 0.3892 1.4332 -0.1366 N 0 0 0 0 0 0 1.4724 2.2047 0.0572 C 0 0 0 0 0 0 2.6299 1.7997 0.1194 O 0 0 0 0 0 0 1.1842 3.6757 0.1304 C 0 0 0 0 0 0 0.0295 4.1683 0.7806 C 0 0 0 0 0 0 -0.2113 5.5549 0.8530 C 0 0 0 0 0 0 0.7035 6.4760 0.2834 C 0 0 0 0 0 0 1.8628 5.9774 -0.3496 C 0 0 0 0 0 0 2.1030 4.5931 -0.4196 C 0 0 0 0 0 0 3.1993 7.2526 -1.1689 Br 0 0 0 0 0 0 0.5353 7.8443 0.3113 O 0 0 0 0 0 0 -0.6067 8.3730 0.9677 C 0 0 0 0 0 0 1.4457 -4.8672 -1.8253 H 0 0 0 0 0 0 3.1325 -5.0659 -1.3376 H 0 0 0 0 0 0 1.8774 -4.9189 -0.1027 H 0 0 0 0 0 0 -0.2240 -3.8470 -0.4816 H 0 0 0 0 0 0 -2.1071 -2.3905 0.1388 H 0 0 0 0 0 0 -1.8096 0.0538 0.2981 H 0 0 0 0 0 0 2.3467 -0.3980 -0.8259 H 0 0 0 0 0 0 -0.4808 1.9370 -0.1644 H 0 0 0 0 0 0 -0.6732 3.4916 1.2452 H 0 0 0 0 0 0 -1.1041 5.8894 1.3584 H 0 0 0 0 0 0 3.0021 4.2355 -0.9018 H 0 0 0 0 0 0 -1.5302 8.0373 0.4943 H 0 0 0 0 0 0 -0.6207 8.1024 2.0244 H 0 0 0 0 0 0 -0.5829 9.4611 0.9074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00038372 > 13.8619 > 8.45646e-05 > 1 > ZINC00038372-20 $$$$ ZINC00041945 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5476 2.3181 -4.8896 C 0 0 0 0 0 0 2.4238 2.6560 -3.6800 C 0 0 0 0 0 0 1.7622 2.3337 -2.4305 N 0 0 0 0 0 0 2.2144 2.4213 -1.1238 C 0 0 0 0 0 0 3.4295 2.8595 -0.7965 N 0 0 0 0 0 0 3.4238 2.7586 0.5896 C 0 0 0 0 0 0 2.2343 2.2863 1.0335 C 0 0 0 0 0 0 1.4324 2.0500 -0.0805 N 0 0 0 0 0 0 0.0773 1.5111 -0.1061 C 0 0 0 0 0 0 0.0791 -0.0065 0.0025 C 0 0 0 0 0 0 0.6849 -0.7969 -0.9994 C 0 0 0 0 0 0 0.6839 -2.2014 -0.8916 C 0 0 0 0 0 0 0.0777 -2.8241 0.2157 C 0 0 0 0 0 0 -0.5273 -2.0411 1.2166 C 0 0 0 0 0 0 -0.5274 -0.6365 1.1104 C 0 0 0 0 0 0 0.0782 -4.5436 0.3462 Cl 0 0 0 0 0 0 1.9509 2.0927 2.4544 C 0 0 0 0 0 0 0.8670 1.7006 2.8800 O 0 0 0 0 0 0 2.9877 2.4030 3.2549 N 0 0 0 0 0 0 2.8477 2.2806 4.2431 H 0 0 0 0 0 0 4.2060 2.8721 2.8778 C 0 0 0 0 0 0 5.0541 3.1110 3.7354 O 0 0 0 0 0 0 4.4341 3.0635 1.5408 N 0 0 0 0 0 0 5.7267 3.5729 1.0810 C 0 0 0 0 0 0 1.3072 1.2550 -4.9241 H 0 0 0 0 0 0 0.6134 2.8805 -4.8765 H 0 0 0 0 0 0 2.0655 2.5664 -5.8167 H 0 0 0 0 0 0 2.6783 3.7170 -3.6796 H 0 0 0 0 0 0 3.3663 2.1085 -3.7298 H 0 0 0 0 0 0 0.8228 1.9874 -2.5393 H 0 0 0 0 0 0 -0.4229 1.8082 -1.0273 H 0 0 0 0 0 0 -0.5004 1.9589 0.7027 H 0 0 0 0 0 0 1.1631 -0.3354 -1.8510 H 0 0 0 0 0 0 1.1515 -2.8043 -1.6562 H 0 0 0 0 0 0 -0.9883 -2.5195 2.0683 H 0 0 0 0 0 0 -0.9866 -0.0460 1.8910 H 0 0 0 0 0 0 5.9467 4.5342 1.5471 H 0 0 0 0 0 0 6.5240 2.8774 1.3457 H 0 0 0 0 0 0 5.7570 3.7162 0.0008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00041945 > -43.4794 > 0.000118592 > 1 > ZINC00041945-21 $$$$ ZINC00041945 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6702 2.3900 -4.8977 C 0 0 0 0 0 0 2.4684 2.6479 -3.6178 C 0 0 0 0 0 0 1.6882 2.3168 -2.4349 N 0 0 0 0 0 0 2.1015 2.3912 -1.1683 C 0 0 0 0 0 0 3.3714 2.7364 0.5904 C 0 0 0 0 0 0 2.1742 2.2831 1.0169 C 0 0 0 0 0 0 1.3796 2.0538 -0.0782 N 0 0 0 0 0 0 0.0119 1.5034 -0.1101 C 0 0 0 0 0 0 0.0446 -0.0102 0.0115 C 0 0 0 0 0 0 0.5677 -0.8001 -1.0361 C 0 0 0 0 0 0 0.6075 -2.2030 -0.9136 C 0 0 0 0 0 0 0.1234 -2.8240 0.2530 C 0 0 0 0 0 0 -0.4055 -2.0416 1.2963 C 0 0 0 0 0 0 -0.4470 -0.6388 1.1757 C 0 0 0 0 0 0 0.1823 -4.5398 0.4039 Cl 0 0 0 0 0 0 1.9290 2.1095 2.4796 C 0 0 0 0 0 0 0.8497 1.7434 2.9291 O 0 0 0 0 0 0 2.9902 2.4089 3.2501 N 0 0 0 0 0 0 2.8669 2.2946 4.2445 H 0 0 0 0 0 0 4.2049 2.8556 2.8490 C 0 0 0 0 0 0 5.0755 3.0862 3.6775 O 0 0 0 0 0 0 4.4118 3.0381 1.5088 N 0 0 0 0 0 0 5.7125 3.5276 1.0397 C 0 0 0 0 0 0 1.3821 1.3417 -4.9900 H 0 0 0 0 0 0 0.7632 2.9951 -4.9373 H 0 0 0 0 0 0 2.2631 2.6402 -5.7789 H 0 0 0 0 0 0 2.7649 3.6978 -3.5814 H 0 0 0 0 0 0 3.3825 2.0517 -3.6361 H 0 0 0 0 0 0 0.7477 1.9982 -2.6404 H 0 0 0 0 0 0 -0.4863 1.7939 -1.0359 H 0 0 0 0 0 0 -0.5655 1.9491 0.7015 H 0 0 0 0 0 0 0.9387 -0.3440 -1.9416 H 0 0 0 0 0 0 1.0051 -2.8098 -1.7145 H 0 0 0 0 0 0 -0.7825 -2.5217 2.1881 H 0 0 0 0 0 0 -0.8607 -0.0539 1.9856 H 0 0 0 0 0 0 5.9550 4.4836 1.5090 H 0 0 0 0 0 0 6.5036 2.8233 1.3056 H 0 0 0 0 0 0 5.7523 3.6758 -0.0386 H 0 0 0 0 0 0 3.3203 2.8067 -0.7761 N 0 3 0 0 0 0 4.0550 3.1061 -1.4025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 7 1 0 0 0 4 39 2 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00041945 > -23.2522 > 7.97433e-05 > 1 > ZINC00041945-22 $$$$ ZINC00043485 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3885 -2.2674 -0.4852 C 0 0 0 0 0 0 3.5241 -0.8299 -0.2611 N 0 0 0 0 0 0 4.9041 -0.3494 -0.2622 C 0 0 0 0 0 0 2.4593 -0.0101 -0.0605 C 0 0 0 0 0 0 1.1453 -0.4374 -0.3626 C 0 0 0 0 0 0 0.0414 0.4113 -0.1560 C 0 0 0 0 0 0 0.2190 1.7083 0.3662 C 0 0 0 0 0 0 1.5301 2.1480 0.6620 C 0 0 0 0 0 0 2.6318 1.2966 0.4528 C 0 0 0 0 0 0 -0.9461 2.5067 0.5309 N 0 0 0 0 0 0 -1.1295 3.6293 1.2522 C 0 0 0 0 0 0 -0.2389 4.2005 1.8792 O 0 0 0 0 0 0 -2.4931 4.2098 1.2190 C 0 0 0 0 0 0 -2.9540 5.5000 1.3796 C 0 0 0 0 0 0 -4.3409 5.6130 1.3019 N 0 0 0 0 0 0 -4.9452 4.4394 1.1074 C 0 0 0 0 0 0 -3.8261 3.0926 1.0021 S 0 0 0 0 0 0 -6.6833 4.1917 0.9601 S 0 0 0 0 0 0 -7.2480 5.9063 1.1572 C 0 0 0 0 0 0 -2.1947 6.6509 1.5926 N 0 0 0 0 0 0 3.0649 -2.4652 -1.5078 H 0 0 0 0 0 0 4.3272 -2.7981 -0.3210 H 0 0 0 0 0 0 2.6563 -2.6992 0.1984 H 0 0 0 0 0 0 5.2454 -0.1677 0.7577 H 0 0 0 0 0 0 5.5871 -1.0640 -0.7232 H 0 0 0 0 0 0 4.9904 0.5809 -0.8254 H 0 0 0 0 0 0 0.9622 -1.4200 -0.7686 H 0 0 0 0 0 0 -0.9451 0.0478 -0.4022 H 0 0 0 0 0 0 1.7252 3.1373 1.0460 H 0 0 0 0 0 0 3.6122 1.6702 0.7041 H 0 0 0 0 0 0 -1.7791 2.1555 0.0884 H 0 0 0 0 0 0 -6.9435 6.3018 2.1266 H 0 0 0 0 0 0 -6.8297 6.5408 0.3754 H 0 0 0 0 0 0 -8.3348 5.9534 1.0930 H 0 0 0 0 0 0 -1.2175 6.5535 1.8409 H 0 0 0 0 0 0 -2.6472 7.5119 1.8597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00043485 > -1.03094 > 9.08111e-05 > 1 > ZINC00043485-23 $$$$ ZINC00046669 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.3002 11.7165 1.2388 C 0 0 0 0 0 0 7.1392 10.8731 -0.0396 C 0 0 0 0 0 0 8.4982 10.2876 -0.4657 C 0 0 0 0 0 0 6.6289 11.7913 -1.1677 C 0 0 0 0 0 0 6.1532 9.7461 0.2129 C 0 0 0 0 0 0 4.9060 9.4879 -0.4354 C 0 0 0 0 0 0 4.4557 8.3591 0.1825 C 0 0 0 0 0 0 5.3707 7.9976 1.1412 N 0 0 0 0 0 0 5.2759 7.2480 1.8109 H 0 0 0 0 0 0 6.4206 8.8425 1.1576 N 0 0 0 0 0 0 3.1897 7.6604 -0.1311 C 0 0 0 0 0 0 2.2594 8.2545 -0.6750 O 0 0 0 0 0 0 3.1706 6.3464 0.1448 N 0 0 0 0 0 0 2.0851 5.5504 -0.0138 N 0 0 0 0 0 0 2.2440 4.2874 0.1569 C 0 0 0 0 0 0 1.1366 3.3276 0.0322 C 0 0 0 0 0 0 1.4030 2.1110 -0.6361 C 0 0 0 0 0 0 0.3916 1.1464 -0.8091 C 0 0 0 0 0 0 -0.8997 1.3869 -0.3067 C 0 0 0 0 0 0 -1.1718 2.5874 0.3753 C 0 0 0 0 0 0 -0.1650 3.5571 0.5545 C 0 0 0 0 0 0 -0.6417 5.2087 1.6256 Br 0 0 0 0 0 0 7.6861 11.1151 2.0628 H 0 0 0 0 0 0 7.9896 12.5471 1.0881 H 0 0 0 0 0 0 6.3436 12.1297 1.5598 H 0 0 0 0 0 0 8.3994 9.6786 -1.3648 H 0 0 0 0 0 0 9.2265 11.0719 -0.6714 H 0 0 0 0 0 0 8.9151 9.6494 0.3143 H 0 0 0 0 0 0 5.6670 12.2374 -0.9122 H 0 0 0 0 0 0 7.3250 12.6073 -1.3629 H 0 0 0 0 0 0 6.5006 11.2413 -2.1007 H 0 0 0 0 0 0 4.4137 10.0339 -1.2266 H 0 0 0 0 0 0 4.0109 5.8993 0.4698 H 0 0 0 0 0 0 3.2343 3.8829 0.3719 H 0 0 0 0 0 0 2.3873 1.9151 -1.0373 H 0 0 0 0 0 0 0.6054 0.2241 -1.3310 H 0 0 0 0 0 0 -1.6799 0.6505 -0.4378 H 0 0 0 0 0 0 -2.1586 2.7686 0.7755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC00046669 > 21.1228 > 7.79182e-05 > 1 > ZINC00046669-24 $$$$ ZINC00046669 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.4111 11.4250 1.4078 C 0 0 0 0 0 0 7.1152 10.9334 -0.0211 C 0 0 0 0 0 0 8.4406 10.5716 -0.7161 C 0 0 0 0 0 0 6.4568 12.0863 -0.8033 C 0 0 0 0 0 0 6.2096 9.7323 0.0227 C 0 0 0 0 0 0 4.9620 9.5108 -0.4925 C 0 0 0 0 0 0 4.6407 8.1757 -0.1099 C 0 0 0 0 0 0 5.6175 7.6032 0.5916 N 0 0 0 0 0 0 7.4385 8.4189 1.1466 H 0 0 0 0 0 0 6.5620 8.5633 0.6631 N 0 0 0 0 0 0 3.3266 7.5539 -0.4947 C 0 0 0 0 0 0 2.4874 8.1563 -1.1668 O 0 0 0 0 0 0 3.1905 6.3038 -0.0363 N 0 0 0 0 0 0 2.1033 5.5138 -0.2175 N 0 0 0 0 0 0 2.1623 4.3224 0.2572 C 0 0 0 0 0 0 1.0579 3.3564 0.1387 C 0 0 0 0 0 0 1.4090 2.0017 -0.0621 C 0 0 0 0 0 0 0.4188 1.0103 -0.2009 C 0 0 0 0 0 0 -0.9404 1.3636 -0.1329 C 0 0 0 0 0 0 -1.3025 2.7059 0.0829 C 0 0 0 0 0 0 -0.3181 3.7047 0.2251 C 0 0 0 0 0 0 -0.9619 5.5854 0.6140 Br 0 0 0 0 0 0 7.9158 10.6635 2.0026 H 0 0 0 0 0 0 8.0488 12.3095 1.4028 H 0 0 0 0 0 0 6.4900 11.6878 1.9302 H 0 0 0 0 0 0 8.2655 10.2162 -1.7326 H 0 0 0 0 0 0 9.1069 11.4325 -0.7802 H 0 0 0 0 0 0 8.9760 9.7848 -0.1846 H 0 0 0 0 0 0 5.5164 12.3926 -0.3431 H 0 0 0 0 0 0 7.1013 12.9648 -0.8439 H 0 0 0 0 0 0 6.2377 11.7947 -1.8314 H 0 0 0 0 0 0 4.3469 10.1912 -1.0632 H 0 0 0 0 0 0 3.9684 5.9401 0.4965 H 0 0 0 0 0 0 3.0741 3.9775 0.7479 H 0 0 0 0 0 0 2.4489 1.7141 -0.1261 H 0 0 0 0 0 0 0.7023 -0.0202 -0.3631 H 0 0 0 0 0 0 -1.7050 0.6072 -0.2395 H 0 0 0 0 0 0 -2.3454 2.9787 0.1505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 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 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC00046669 > 34.4614 > 8.11378e-05 > 1 > ZINC00046669-25 $$$$ ZINC00046670 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5273 -4.0699 1.1247 C 0 0 0 0 0 0 -1.2237 -3.0882 2.0853 C 0 0 0 0 0 0 -1.1299 -3.6037 3.5334 C 0 0 0 0 0 0 -2.7124 -2.9986 1.6957 C 0 0 0 0 0 0 -0.5669 -1.7226 1.9856 C 0 0 0 0 0 0 -1.1512 -0.4754 1.6043 C 0 0 0 0 0 0 -0.1103 0.4011 1.6876 C 0 0 0 0 0 0 1.0017 -0.2885 2.1077 N 0 0 0 0 0 0 1.9071 0.1010 2.3265 H 0 0 0 0 0 0 0.7272 -1.5959 2.2844 N 0 0 0 0 0 0 -0.1845 1.8460 1.3756 C 0 0 0 0 0 0 -1.2636 2.4371 1.3665 O 0 0 0 0 0 0 0.9793 2.4250 1.0423 N 0 0 0 0 0 0 1.1280 3.7401 0.7344 N 0 0 0 0 0 0 2.2658 4.1801 0.3162 C 0 0 0 0 0 0 3.4528 3.3611 0.0054 C 0 0 0 0 0 0 3.3654 2.1980 -0.7957 C 0 0 0 0 0 0 4.5180 1.4379 -1.0756 C 0 0 0 0 0 0 5.7671 1.8412 -0.5661 C 0 0 0 0 0 0 5.8642 3.0076 0.2160 C 0 0 0 0 0 0 4.7119 3.7668 0.4965 C 0 0 0 0 0 0 7.3946 3.5066 0.8332 Cl 0 0 0 0 0 0 0.5270 -4.1886 1.3775 H 0 0 0 0 0 0 -0.9857 -5.0581 1.1590 H 0 0 0 0 0 0 -0.5762 -3.7139 0.0953 H 0 0 0 0 0 0 -1.6096 -2.9134 4.2279 H 0 0 0 0 0 0 -1.6078 -4.5767 3.6454 H 0 0 0 0 0 0 -0.0911 -3.7102 3.8483 H 0 0 0 0 0 0 -2.8350 -2.6405 0.6730 H 0 0 0 0 0 0 -3.2008 -3.9710 1.7617 H 0 0 0 0 0 0 -3.2543 -2.3164 2.3519 H 0 0 0 0 0 0 -2.1666 -0.2503 1.3128 H 0 0 0 0 0 0 1.8114 1.8630 0.9752 H 0 0 0 0 0 0 2.3687 5.2585 0.1875 H 0 0 0 0 0 0 2.4159 1.8924 -1.2147 H 0 0 0 0 0 0 4.4468 0.5505 -1.6889 H 0 0 0 0 0 0 6.6542 1.2623 -0.7809 H 0 0 0 0 0 0 4.8022 4.6592 1.0995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC00046670 > 14.6148 > 8.1224e-05 > 1 > ZINC00046670-26 $$$$ ZINC00048547 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6360 -2.1434 -4.4945 C 0 0 0 0 0 0 1.8832 -1.6398 -3.3995 O 0 0 0 0 0 0 1.3669 -2.5205 -2.4689 C 0 0 0 0 0 0 1.5352 -3.9259 -2.5879 C 0 0 0 0 0 0 1.0200 -4.8159 -1.6172 C 0 0 0 0 0 0 0.3083 -4.2886 -0.5227 C 0 0 0 0 0 0 0.1309 -2.9023 -0.3937 C 0 0 0 0 0 0 0.6513 -1.9992 -1.3530 C 0 0 0 0 0 0 0.4252 -0.5255 -1.1675 C 0 0 0 0 0 0 0.6003 0.3326 -2.0333 O 0 0 0 0 0 0 -0.0062 -0.2178 0.0734 O 0 0 0 0 0 0 -0.2595 1.1367 0.4047 C 0 0 0 0 0 0 -0.3627 -5.3385 0.6770 Cl 0 0 0 0 0 0 1.1482 -6.2324 -1.6805 N 0 0 0 0 0 0 1.9213 -7.0055 -2.4614 C 0 0 0 0 0 0 2.7340 -6.5750 -3.2769 O 0 0 0 0 0 0 1.8092 -8.4670 -2.2535 C 0 0 0 0 0 0 2.6338 -9.4785 -2.6751 C 0 0 0 0 0 0 2.1804 -10.7752 -2.2881 C 0 0 0 0 0 0 1.0070 -10.7393 -1.5801 C 0 0 0 0 0 0 0.4308 -9.1060 -1.3786 S 0 0 0 0 0 0 3.5184 -2.6890 -4.1573 H 0 0 0 0 0 0 2.0306 -2.7883 -5.1327 H 0 0 0 0 0 0 2.9803 -1.3088 -5.1050 H 0 0 0 0 0 0 2.0605 -4.3290 -3.4364 H 0 0 0 0 0 0 -0.4255 -2.5463 0.4606 H 0 0 0 0 0 0 0.6440 1.7383 0.2967 H 0 0 0 0 0 0 -1.0349 1.5553 -0.2383 H 0 0 0 0 0 0 -0.5968 1.2103 1.4383 H 0 0 0 0 0 0 0.5962 -6.7344 -1.0006 H 0 0 0 0 0 0 3.5390 -9.3214 -3.2444 H 0 0 0 0 0 0 2.7240 -11.6740 -2.5431 H 0 0 0 0 0 0 0.4444 -11.5669 -1.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 M END > ZINC00048547 > 12.2967 > 0.000139646 > 1 > ZINC00048547-27 $$$$ ZINC00049673 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.2351 3.2093 0.8908 C 0 0 0 0 0 0 -9.0436 2.2857 1.0890 C 0 0 0 0 0 0 -8.8203 1.7631 2.1805 O 0 0 0 0 0 0 -8.3193 2.1377 -0.0421 O 0 0 0 0 0 0 -7.1949 1.3460 -0.0729 C 0 0 0 0 0 0 -7.1051 0.3410 -1.0567 C 0 0 0 0 0 0 -5.9611 -0.4767 -1.1407 C 0 0 0 0 0 0 -4.8792 -0.2922 -0.2523 C 0 0 0 0 0 0 -4.9709 0.7133 0.7394 C 0 0 0 0 0 0 -6.1146 1.5324 0.8205 C 0 0 0 0 0 0 -3.6751 -1.1873 -0.3475 C 0 0 0 0 0 0 -3.7885 -2.3393 -0.7603 O 0 0 0 0 0 0 -2.5142 -0.5937 -0.0310 N 0 0 0 0 0 0 -1.1922 -1.1110 0.0242 C 0 0 0 0 0 0 -0.8450 -2.4555 -0.2561 C 0 0 0 0 0 0 0.4962 -2.8716 -0.1725 C 0 0 0 0 0 0 1.4959 -1.9530 0.1915 C 0 0 0 0 0 0 1.1579 -0.6164 0.4741 C 0 0 0 0 0 0 -0.1898 -0.1850 0.3934 C 0 0 0 0 0 0 -0.6009 1.1066 0.6588 O 0 0 0 0 0 0 0.3833 2.0645 1.0224 C 0 0 0 0 0 0 0.9183 -4.5083 -0.5147 Cl 0 0 0 0 0 0 -10.9079 2.7987 0.1385 H 0 0 0 0 0 0 -10.7849 3.3222 1.8250 H 0 0 0 0 0 0 -9.8995 4.1925 0.5628 H 0 0 0 0 0 0 -7.9213 0.1910 -1.7482 H 0 0 0 0 0 0 -5.9123 -1.2523 -1.8928 H 0 0 0 0 0 0 -4.1754 0.8599 1.4556 H 0 0 0 0 0 0 -6.1681 2.2971 1.5821 H 0 0 0 0 0 0 -2.5810 0.3821 0.2145 H 0 0 0 0 0 0 -1.5833 -3.1904 -0.5367 H 0 0 0 0 0 0 2.5243 -2.2776 0.2544 H 0 0 0 0 0 0 1.9539 0.0569 0.7515 H 0 0 0 0 0 0 0.8915 1.7838 1.9460 H 0 0 0 0 0 0 1.1206 2.2001 0.2299 H 0 0 0 0 0 0 -0.0974 3.0279 1.1920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00049673 > 2.51986 > 9.12464e-05 > 1 > ZINC00049673-28 $$$$ ZINC00052016 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.2550 -1.9163 5.2163 C 0 0 0 0 0 0 10.2600 -1.1687 4.0090 O 0 0 0 0 0 0 9.0523 -0.7321 3.5112 C 0 0 0 0 0 0 9.0840 -0.0093 2.3033 C 0 0 0 0 0 0 7.8984 0.4754 1.7196 C 0 0 0 0 0 0 6.6519 0.2385 2.3341 C 0 0 0 0 0 0 6.6149 -0.4759 3.5516 C 0 0 0 0 0 0 7.8013 -0.9610 4.1344 C 0 0 0 0 0 0 5.5399 0.7348 1.7550 N 0 0 0 0 0 0 4.2440 0.2995 1.5888 C 0 0 0 0 0 0 3.5216 1.0799 0.8090 N 0 0 0 0 0 0 2.2903 0.6302 0.6689 C 0 0 0 0 0 0 1.7527 -0.4526 1.1920 N 0 0 0 0 0 0 2.6091 -1.1270 1.9454 C 0 0 0 0 0 0 3.8727 -0.8121 2.1921 N 0 0 0 0 0 0 2.0150 -2.5648 2.6890 Cl 0 0 0 0 0 0 1.4919 1.4103 -0.1328 N 0 0 0 0 0 0 0.0909 1.2089 -0.4656 C 0 0 0 0 0 0 -0.8666 1.6483 0.6435 C 0 0 0 0 0 0 -2.2109 1.8552 -0.0635 C 0 0 0 0 0 0 -1.8888 2.0677 -1.5523 C 0 0 0 0 0 0 -0.3616 2.0364 -1.6683 C 0 0 0 0 0 0 9.8569 -1.3307 6.0460 H 0 0 0 0 0 0 9.6786 -2.8367 5.1132 H 0 0 0 0 0 0 11.2774 -2.1951 5.4710 H 0 0 0 0 0 0 10.0320 0.1737 1.8196 H 0 0 0 0 0 0 7.9611 1.0239 0.7913 H 0 0 0 0 0 0 5.6763 -0.6597 4.0533 H 0 0 0 0 0 0 7.7212 -1.5051 5.0622 H 0 0 0 0 0 0 5.7119 1.5331 1.1672 H 0 0 0 0 0 0 1.9540 2.2224 -0.5076 H 0 0 0 0 0 0 -0.0751 0.1513 -0.6806 H 0 0 0 0 0 0 -0.9282 0.9200 1.4535 H 0 0 0 0 0 0 -0.5365 2.5945 1.0753 H 0 0 0 0 0 0 -2.7534 2.7006 0.3611 H 0 0 0 0 0 0 -2.8403 0.9723 0.0569 H 0 0 0 0 0 0 -2.3009 3.0031 -1.9327 H 0 0 0 0 0 0 -2.3237 1.2583 -2.1405 H 0 0 0 0 0 0 0.0231 3.0550 -1.5968 H 0 0 0 0 0 0 -0.0241 1.6187 -2.6179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 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 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00052016 > -186.316 > 5.48403e-05 > 1 > ZINC00052016-29 $$$$ ZINC00052260 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.8779 5.6450 -0.1011 C 0 0 0 0 0 0 3.1209 4.1444 0.0776 C 0 0 0 0 0 0 1.8722 3.4740 0.0742 O 0 0 0 0 0 0 1.8355 2.1429 0.2653 C 0 0 0 0 0 0 2.8349 1.4348 0.3919 O 0 0 0 0 0 0 0.4019 1.5700 0.2495 C 0 0 1 0 0 0 -0.0664 1.9552 -0.6522 H 0 0 0 0 0 0 0.2829 0.0132 0.1326 C 0 0 1 0 0 0 -0.7799 -0.2226 0.2055 H 0 0 0 0 0 0 0.7607 -0.5293 -1.2259 C 0 0 0 0 0 0 0.6533 -2.0569 -1.2291 C 0 0 2 0 0 0 -0.4019 -2.3312 -1.1835 H 0 0 0 0 0 0 1.2875 -2.6119 -0.0359 N 0 0 0 0 0 0 1.3172 -2.0302 1.1882 C 0 0 0 0 0 0 1.8925 -2.8213 2.5176 S 0 0 0 0 0 0 0.9020 -0.7409 1.2344 N 0 0 0 0 0 0 1.2645 -2.6773 -2.4925 C 0 0 0 0 0 0 -0.3738 2.1419 1.4576 C 0 0 0 0 0 0 -0.2656 1.5875 2.5543 O 0 0 0 0 0 0 -1.2802 3.3183 1.2546 C 0 0 0 0 0 0 -1.2501 4.1312 0.0932 C 0 0 0 0 0 0 -2.1196 5.2323 -0.0353 C 0 0 0 0 0 0 -3.0271 5.5411 0.9940 C 0 0 0 0 0 0 -3.0603 4.7508 2.1568 C 0 0 0 0 0 0 -2.1903 3.6509 2.2861 C 0 0 0 0 0 0 2.2594 6.0400 0.7053 H 0 0 0 0 0 0 3.8202 6.1928 -0.0985 H 0 0 0 0 0 0 2.3730 5.8518 -1.0449 H 0 0 0 0 0 0 3.6412 3.9567 1.0183 H 0 0 0 0 0 0 3.7499 3.7629 -0.7281 H 0 0 0 0 0 0 0.1701 -0.1051 -2.0389 H 0 0 0 0 0 0 1.7972 -0.2405 -1.4078 H 0 0 0 0 0 0 1.6478 -3.5542 -0.0821 H 0 0 0 0 0 0 0.9476 -0.2909 2.1419 H 0 0 0 0 0 0 2.3302 -2.4568 -2.5695 H 0 0 0 0 0 0 1.1472 -3.7615 -2.4982 H 0 0 0 0 0 0 0.7811 -2.2926 -3.3911 H 0 0 0 0 0 0 -0.5587 3.9477 -0.7142 H 0 0 0 0 0 0 -2.0868 5.8462 -0.9241 H 0 0 0 0 0 0 -3.6927 6.3868 0.8953 H 0 0 0 0 0 0 -3.7514 4.9885 2.9530 H 0 0 0 0 0 0 -2.2285 3.0578 3.1901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00052260 > 6_S_4_18_8_7 > 8_R_16_6_10_9 > 11_R_13_10_17_12 > 33.3054 > 0.000134594 > 1 > 6_S_4_18_8_7 > 8_R_16_6_10_9 > 11_R_13_10_17_12 > 6_S_4_18_8_7 > 8_R_16_6_10_9 > 11_R_13_10_17_12 > ZINC00052260-30 $$$$ ZINC00052551 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.0963 6.9133 -0.8331 C 0 0 0 0 0 0 2.1067 7.9511 -0.3284 C 0 0 0 0 0 0 2.4423 9.3191 -0.4183 C 0 0 0 0 0 0 1.5484 10.3046 0.0369 C 0 0 0 0 0 0 0.3128 9.9281 0.5897 C 0 0 0 0 0 0 -0.0315 8.5668 0.6850 C 0 0 0 0 0 0 0.8567 7.5661 0.2187 C 0 0 0 0 0 0 0.5660 6.1774 0.3127 N 0 0 0 0 0 0 -0.6181 5.5583 0.4507 C 0 0 0 0 0 0 -1.7138 6.1148 0.4258 O 0 0 0 0 0 0 -0.5272 4.0630 0.5305 C 0 0 0 0 0 0 0.5203 3.4306 1.2409 C 0 0 0 0 0 0 0.5781 2.0254 1.3162 C 0 0 0 0 0 0 -0.4098 1.2445 0.6870 C 0 0 0 0 0 0 -1.4618 1.8646 -0.0235 C 0 0 0 0 0 0 -1.5235 3.2711 -0.0803 C 0 0 0 0 0 0 -2.4579 1.1293 -0.6184 O 0 0 0 0 0 0 -2.1732 0.2919 -1.6375 C 0 0 0 0 0 0 -1.0657 0.0952 -2.1376 O 0 0 0 0 0 0 -3.4079 -0.4320 -2.1507 C 0 0 0 0 0 0 2.0444 12.2568 -0.0974 Br 0 0 0 0 0 0 2.6376 6.2873 -1.5994 H 0 0 0 0 0 0 3.9757 7.3837 -1.2742 H 0 0 0 0 0 0 3.4346 6.2765 -0.0153 H 0 0 0 0 0 0 3.3886 9.6273 -0.8379 H 0 0 0 0 0 0 -0.3706 10.6858 0.9436 H 0 0 0 0 0 0 -0.9838 8.3146 1.1275 H 0 0 0 0 0 0 1.3489 5.5544 0.2077 H 0 0 0 0 0 0 1.2756 4.0141 1.7481 H 0 0 0 0 0 0 1.3763 1.5431 1.8620 H 0 0 0 0 0 0 -0.3608 0.1669 0.7489 H 0 0 0 0 0 0 -2.3399 3.7488 -0.6045 H 0 0 0 0 0 0 -3.8618 -1.0160 -1.3507 H 0 0 0 0 0 0 -4.1392 0.2868 -2.5188 H 0 0 0 0 0 0 -3.1403 -1.1049 -2.9651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00052551 > -0.289113 > 7.41963e-05 > 1 > ZINC00052551-31 $$$$ ZINC00055670 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.2432 1.8722 -0.4975 C 0 0 0 0 0 0 -5.4560 0.7152 -0.2543 O 0 0 0 0 0 0 -4.5229 0.7549 0.7619 C 0 0 0 0 0 0 -4.2754 1.8976 1.5620 C 0 0 0 0 0 0 -3.3033 1.8650 2.5912 C 0 0 0 0 0 0 -2.5574 0.6892 2.8234 C 0 0 0 0 0 0 -2.8043 -0.4508 2.0228 C 0 0 0 0 0 0 -3.7760 -0.4169 1.0064 C 0 0 0 0 0 0 -4.0400 -1.8356 0.0568 Cl 0 0 0 0 0 0 -1.6180 0.7312 3.8356 O 0 0 0 0 0 0 -0.8671 -0.4441 4.1058 C 0 0 0 0 0 0 -2.9936 2.9662 3.4334 N 0 0 0 0 0 0 -3.5881 4.1610 3.5844 C 0 0 0 0 0 0 -4.5730 4.5348 2.9492 O 0 0 0 0 0 0 -2.9521 5.0916 4.6284 C 0 0 1 0 0 0 -2.4207 5.8779 4.0899 H 0 0 0 0 0 0 -4.0053 5.7224 5.5615 C 0 0 0 0 0 0 -3.3709 6.6284 6.4598 O 0 0 0 0 0 0 -2.2267 6.1425 7.0484 C 0 0 0 0 0 0 -1.7127 6.8009 8.1820 C 0 0 0 0 0 0 -0.5516 6.3195 8.8175 C 0 0 0 0 0 0 0.1015 5.1760 8.3182 C 0 0 0 0 0 0 -0.4011 4.5197 7.1778 C 0 0 0 0 0 0 -1.5549 5.0036 6.5315 C 0 0 0 0 0 0 -2.0116 4.3494 5.4112 O 0 0 0 0 0 0 -5.6252 2.7200 -0.7965 H 0 0 0 0 0 0 -6.9380 1.6689 -1.3123 H 0 0 0 0 0 0 -6.8341 2.1454 0.3779 H 0 0 0 0 0 0 -4.8300 2.8021 1.3808 H 0 0 0 0 0 0 -2.2611 -1.3715 2.1640 H 0 0 0 0 0 0 -1.5134 -1.2717 4.4014 H 0 0 0 0 0 0 -0.1820 -0.2513 4.9314 H 0 0 0 0 0 0 -0.2681 -0.7420 3.2442 H 0 0 0 0 0 0 -2.2214 2.8070 4.0687 H 0 0 0 0 0 0 -4.7527 6.2737 4.9897 H 0 0 0 0 0 0 -4.5352 4.9547 6.1277 H 0 0 0 0 0 0 -2.2185 7.6736 8.5682 H 0 0 0 0 0 0 -0.1654 6.8263 9.6901 H 0 0 0 0 0 0 0.9902 4.8041 8.8075 H 0 0 0 0 0 0 0.1046 3.6471 6.7916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00055670 > 15_R_25_13_17_16 > 17.7471 > 9.52467e-05 > 1 > 15_R_25_13_17_16 > 15_R_25_13_17_16 > ZINC00055670-32 $$$$ ZINC00057774 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0757 0.9706 0.0958 C 0 0 0 0 0 0 -0.7036 1.5665 1.2692 C 0 0 0 0 0 0 0.0715 1.8595 2.4897 C 0 0 0 0 0 0 1.4641 1.6311 2.6015 C 0 0 0 0 0 0 2.1435 1.9331 3.7964 C 0 0 0 0 0 0 1.4380 2.4675 4.8919 C 0 0 0 0 0 0 0.0545 2.6984 4.7865 C 0 0 0 0 0 0 -0.6284 2.3967 3.5905 C 0 0 0 0 0 0 -1.9776 2.6401 3.5279 O 0 0 0 0 0 0 -2.7365 2.3948 2.4221 C 0 0 0 0 0 0 -3.9412 2.6414 2.4275 O 0 0 0 0 0 0 -2.0400 1.8142 1.2299 C 0 0 0 0 0 0 -2.8276 1.5800 0.0028 C 0 0 0 0 0 0 -2.6711 2.4303 -1.1090 C 0 0 0 0 0 0 -3.4257 2.2078 -2.2747 C 0 0 0 0 0 0 -4.3537 1.1380 -2.3405 C 0 0 0 0 0 0 -4.5242 0.2929 -1.2187 C 0 0 0 0 0 0 -3.7570 0.5217 -0.0490 C 0 0 0 0 0 0 -5.4456 -0.7274 -1.3372 O 0 0 0 0 0 0 -5.7398 -1.5094 -0.1898 C 0 0 0 0 0 0 -5.1219 0.8632 -3.4531 O 0 0 0 0 0 0 -5.0107 1.7164 -4.5817 C 0 0 0 0 0 0 2.0929 2.7618 6.0524 O 0 0 0 0 0 0 3.8423 1.6485 3.9180 Cl 0 0 0 0 0 0 0.5544 0.0383 0.3965 H 0 0 0 0 0 0 0.8474 1.6641 -0.2396 H 0 0 0 0 0 0 -0.5423 0.7339 -0.7689 H 0 0 0 0 0 0 2.0339 1.2238 1.7808 H 0 0 0 0 0 0 -0.4866 3.1096 5.6265 H 0 0 0 0 0 0 -1.9706 3.2521 -1.0720 H 0 0 0 0 0 0 -3.2751 2.8759 -3.1079 H 0 0 0 0 0 0 -3.8659 -0.1038 0.8231 H 0 0 0 0 0 0 -6.5277 -2.2217 -0.4340 H 0 0 0 0 0 0 -4.8697 -2.0803 0.1365 H 0 0 0 0 0 0 -6.0987 -0.8910 0.6342 H 0 0 0 0 0 0 -5.2843 2.7429 -4.3344 H 0 0 0 0 0 0 -4.0024 1.6986 -4.9972 H 0 0 0 0 0 0 -5.6928 1.3725 -5.3592 H 0 0 0 0 0 0 3.0173 2.5604 5.9931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 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 24 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 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 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 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00057774 > 32.171 > 5.78259e-05 > 1 > ZINC00057774-33 $$$$ ZINC00060691 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.3866 5.1933 -1.1674 C 0 0 0 0 0 0 -6.0757 3.7055 -1.1565 C 0 0 0 0 0 0 -5.6047 3.1417 -2.1450 O 0 0 0 0 0 0 -6.3643 3.1288 0.0278 O 0 0 0 0 0 0 -6.1135 1.7892 0.2118 C 0 0 0 0 0 0 -7.1959 0.8925 0.0794 C 0 0 0 0 0 0 -7.0133 -0.4888 0.2737 C 0 0 0 0 0 0 -5.7446 -0.9859 0.6198 C 0 0 0 0 0 0 -4.6620 -0.0995 0.7745 C 0 0 0 0 0 0 -4.8298 1.2921 0.5752 C 0 0 0 0 0 0 -3.6552 2.2103 0.7777 C 0 0 0 0 0 0 -3.7741 3.2616 1.4042 O 0 0 0 0 0 0 -2.5260 1.7902 0.1864 N 0 0 0 0 0 0 -1.2280 2.3664 0.1518 C 0 0 0 0 0 0 -0.8516 3.5362 0.8567 C 0 0 0 0 0 0 0.4618 4.0299 0.7574 C 0 0 0 0 0 0 1.4059 3.3610 -0.0406 C 0 0 0 0 0 0 1.0405 2.1956 -0.7398 C 0 0 0 0 0 0 -0.2798 1.6885 -0.6480 C 0 0 0 0 0 0 -0.7124 0.5493 -1.2979 O 0 0 0 0 0 0 0.1951 -0.1166 -2.1646 C 0 0 0 0 0 0 0.9185 5.4546 1.6153 Cl 0 0 0 0 0 0 -5.8071 5.6999 -0.3958 H 0 0 0 0 0 0 -6.1331 5.6262 -2.1347 H 0 0 0 0 0 0 -7.4462 5.3588 -0.9760 H 0 0 0 0 0 0 -8.1740 1.2699 -0.1810 H 0 0 0 0 0 0 -7.8487 -1.1648 0.1620 H 0 0 0 0 0 0 -5.6046 -2.0459 0.7779 H 0 0 0 0 0 0 -3.7000 -0.4962 1.0668 H 0 0 0 0 0 0 -2.6125 0.9440 -0.3567 H 0 0 0 0 0 0 -1.5462 4.0759 1.4812 H 0 0 0 0 0 0 2.4134 3.7439 -0.1134 H 0 0 0 0 0 0 1.7946 1.7094 -1.3388 H 0 0 0 0 0 0 -0.3051 -0.9700 -2.6223 H 0 0 0 0 0 0 0.5316 0.5378 -2.9700 H 0 0 0 0 0 0 1.0608 -0.4962 -1.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00060691 > 8.68859 > 0.000112971 > 1 > ZINC00060691-34 $$$$ ZINC00060692 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9551 -1.9948 1.6981 C 0 0 0 0 0 0 -2.6958 -0.4986 1.6312 C 0 0 0 0 0 0 -2.2268 0.1142 2.5910 O 0 0 0 0 0 0 -3.0245 0.0272 0.4336 O 0 0 0 0 0 0 -2.8305 1.3690 0.2027 C 0 0 0 0 0 0 -3.9481 2.2242 0.3157 C 0 0 0 0 0 0 -3.8245 3.6048 0.0750 C 0 0 0 0 0 0 -2.5802 4.1421 -0.2983 C 0 0 0 0 0 0 -1.4629 3.2967 -0.4339 C 0 0 0 0 0 0 -1.5713 1.9066 -0.1882 C 0 0 0 0 0 0 -0.3611 1.0319 -0.3715 C 0 0 0 0 0 0 -0.4407 -0.0423 -0.9655 O 0 0 0 0 0 0 0.7533 1.5160 0.1993 N 0 0 0 0 0 0 2.0736 0.9942 0.2481 C 0 0 0 0 0 0 2.5106 -0.1449 -0.4714 C 0 0 0 0 0 0 3.8484 -0.5994 -0.3660 C 0 0 0 0 0 0 4.7407 0.1101 0.4654 C 0 0 0 0 0 0 4.3123 1.2464 1.1751 C 0 0 0 0 0 0 2.9762 1.7000 1.0720 C 0 0 0 0 0 0 2.4858 2.8102 1.7319 O 0 0 0 0 0 0 3.3508 3.4972 2.6256 C 0 0 0 0 0 0 6.3825 -0.4031 0.6242 Cl 0 0 0 0 0 0 4.3405 -1.7019 -1.0347 O 0 0 0 0 0 0 3.4503 -2.4580 -1.8429 C 0 0 0 0 0 0 -2.3748 -2.5078 0.9315 H 0 0 0 0 0 0 -2.6672 -2.3858 2.6736 H 0 0 0 0 0 0 -4.0122 -2.2020 1.5356 H 0 0 0 0 0 0 -4.9077 1.8157 0.5972 H 0 0 0 0 0 0 -4.6863 4.2491 0.1723 H 0 0 0 0 0 0 -2.4856 5.2014 -0.4917 H 0 0 0 0 0 0 -0.5205 3.7232 -0.7472 H 0 0 0 0 0 0 0.6299 2.3666 0.7285 H 0 0 0 0 0 0 1.8214 -0.6706 -1.1093 H 0 0 0 0 0 0 5.0371 1.7528 1.7924 H 0 0 0 0 0 0 3.7008 2.8429 3.4253 H 0 0 0 0 0 0 4.2092 3.9214 2.1030 H 0 0 0 0 0 0 2.8085 4.3212 3.0893 H 0 0 0 0 0 0 3.0553 -1.8623 -2.6669 H 0 0 0 0 0 0 3.9875 -3.3018 -2.2760 H 0 0 0 0 0 0 2.6225 -2.8609 -1.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 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 23 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00060692 > 14.5484 > 0.00013816 > 1 > ZINC00060692-35 $$$$ ZINC00063018 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 10.2433 5.5953 2.2094 C 0 0 0 0 0 0 10.3948 5.7910 0.7810 N 0 0 0 0 0 0 11.4699 6.3974 0.1429 C 0 0 0 0 0 0 11.1945 6.3664 -1.2023 C 0 0 0 0 0 0 9.9648 5.7494 -1.4020 N 0 0 0 0 0 0 9.5344 5.4276 -0.1878 C 0 0 0 0 0 0 8.0099 4.6138 0.1590 S 0 0 0 0 0 0 7.3892 4.4351 -1.5517 C 0 0 0 0 0 0 6.0302 3.7453 -1.6758 C 0 0 0 0 0 0 5.5481 3.5892 -2.7948 O 0 0 0 0 0 0 5.4566 3.3550 -0.5242 N 0 0 0 0 0 0 4.2236 2.7002 -0.2860 C 0 0 0 0 0 0 3.3732 2.3422 -1.2567 N 0 0 0 0 0 0 2.2595 1.7230 -0.7044 C 0 0 0 0 0 0 1.1486 1.2083 -1.4021 C 0 0 0 0 0 0 0.0747 0.5992 -0.7236 C 0 0 0 0 0 0 0.0887 0.4900 0.6892 C 0 0 0 0 0 0 1.1911 0.9992 1.4009 C 0 0 0 0 0 0 2.2594 1.6060 0.7154 C 0 0 0 0 0 0 3.7361 2.3129 1.3671 S 0 0 0 0 0 0 -0.9139 -0.0878 1.4341 O 0 0 0 0 0 0 -2.0424 -0.6127 0.7494 C 0 0 0 0 0 0 10.1556 4.5303 2.4266 H 0 0 0 0 0 0 11.1063 5.9960 2.7410 H 0 0 0 0 0 0 9.3443 6.1055 2.5564 H 0 0 0 0 0 0 12.3214 6.7919 0.6775 H 0 0 0 0 0 0 11.7786 6.7357 -2.0334 H 0 0 0 0 0 0 8.1133 3.8682 -2.1380 H 0 0 0 0 0 0 7.3130 5.4218 -2.0100 H 0 0 0 0 0 0 6.0065 3.5708 0.2942 H 0 0 0 0 0 0 1.1371 1.2910 -2.4778 H 0 0 0 0 0 0 -0.7492 0.2232 -1.3110 H 0 0 0 0 0 0 1.2135 0.9221 2.4771 H 0 0 0 0 0 0 -2.5707 0.1650 0.1962 H 0 0 0 0 0 0 -1.7575 -1.4138 0.0661 H 0 0 0 0 0 0 -2.7399 -1.0317 1.4746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00063018 > -28.2327 > 8.13234e-05 > 1 > ZINC00063018-36 $$$$ ZINC00063018 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.0392 5.4421 1.5248 C 0 0 0 0 0 0 7.8814 5.6252 0.3396 N 0 0 0 0 0 0 7.6382 6.4462 -0.7341 C 0 0 0 0 0 0 8.6790 6.2666 -1.6130 C 0 0 0 0 0 0 9.0292 4.9595 0.1400 C 0 0 0 0 0 0 9.7528 3.7427 1.2010 S 0 0 0 0 0 0 9.3709 2.1330 0.4357 C 0 0 0 0 0 0 7.9516 2.1019 -0.1251 C 0 0 0 0 0 0 7.7255 2.7327 -1.1576 O 0 0 0 0 0 0 7.0326 1.4200 0.5751 N 0 0 0 0 0 0 5.6318 1.4142 0.3788 C 0 0 0 0 0 0 4.9682 2.5017 -0.0399 N 0 0 0 0 0 0 3.6074 2.2110 -0.1121 C 0 0 0 0 0 0 2.5837 3.0786 -0.5438 C 0 0 0 0 0 0 1.2356 2.6675 -0.5599 C 0 0 0 0 0 0 0.8783 1.3646 -0.1342 C 0 0 0 0 0 0 1.8883 0.4880 0.3027 C 0 0 0 0 0 0 3.2318 0.9038 0.3129 C 0 0 0 0 0 0 4.6629 0.0060 0.8127 S 0 0 0 0 0 0 -0.4084 0.8789 -0.1136 O 0 0 0 0 0 0 -1.4579 1.7252 -0.5621 C 0 0 0 0 0 0 7.6417 5.5678 2.4255 H 0 0 0 0 0 0 6.2344 6.1776 1.5246 H 0 0 0 0 0 0 6.6085 4.4400 1.5078 H 0 0 0 0 0 0 6.7557 7.0707 -0.8017 H 0 0 0 0 0 0 8.8696 6.7078 -2.5839 H 0 0 0 0 0 0 9.5263 1.3366 1.1644 H 0 0 0 0 0 0 10.0696 1.9532 -0.3820 H 0 0 0 0 0 0 7.3654 0.8167 1.3118 H 0 0 0 0 0 0 2.8425 4.0717 -0.8727 H 0 0 0 0 0 0 0.4903 3.3694 -0.9032 H 0 0 0 0 0 0 1.6237 -0.5071 0.6287 H 0 0 0 0 0 0 -1.5380 2.6223 0.0531 H 0 0 0 0 0 0 -1.3215 2.0118 -1.6057 H 0 0 0 0 0 0 -2.4057 1.1915 -0.4894 H 0 0 0 0 0 0 9.5196 5.3469 -1.0395 N 0 3 0 0 0 0 10.3642 4.9749 -1.4561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 36 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00063018 > -5.59109 > 0.000102495 > 1 > ZINC00063018-37 $$$$ ZINC00063382 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.0443 -2.0452 -4.2124 C 0 0 0 0 0 0 2.1559 -1.5680 -3.2112 O 0 0 0 0 0 0 1.4841 -2.4716 -2.4112 C 0 0 0 0 0 0 1.6478 -3.8749 -2.5585 C 0 0 0 0 0 0 0.9691 -4.7886 -1.7188 C 0 0 0 0 0 0 0.1036 -4.2867 -0.7285 C 0 0 0 0 0 0 -0.0704 -2.9028 -0.5732 C 0 0 0 0 0 0 0.6089 -1.9766 -1.4022 C 0 0 0 0 0 0 0.3786 -0.5061 -1.1965 C 0 0 0 0 0 0 0.6976 0.3784 -1.9917 O 0 0 0 0 0 0 -0.2337 -0.2347 -0.0254 O 0 0 0 0 0 0 -0.5155 1.1119 0.3153 C 0 0 0 0 0 0 -0.7576 -5.3671 0.3122 Cl 0 0 0 0 0 0 1.0818 -6.2044 -1.8151 N 0 0 0 0 0 0 1.9688 -6.9655 -2.4743 C 0 0 0 0 0 0 2.8262 -6.5445 -3.2473 O 0 0 0 0 0 0 1.7897 -8.4442 -2.2730 C 0 0 0 0 0 0 1.3800 -8.9708 -1.0236 C 0 0 0 0 0 0 1.2326 -10.3623 -0.8521 C 0 0 0 0 0 0 1.5019 -11.2388 -1.9194 C 0 0 0 0 0 0 1.9250 -10.7253 -3.1589 C 0 0 0 0 0 0 2.0734 -9.3346 -3.3330 C 0 0 0 0 0 0 1.3591 -12.5738 -1.7514 F 0 0 0 0 0 0 3.8614 -2.6244 -3.7801 H 0 0 0 0 0 0 2.5222 -2.6496 -4.9553 H 0 0 0 0 0 0 3.4850 -1.1952 -4.7331 H 0 0 0 0 0 0 2.2976 -4.2551 -3.3276 H 0 0 0 0 0 0 -0.7483 -2.5661 0.1972 H 0 0 0 0 0 0 0.4024 1.6988 0.3702 H 0 0 0 0 0 0 -1.1767 1.5690 -0.4221 H 0 0 0 0 0 0 -1.0066 1.1552 1.2872 H 0 0 0 0 0 0 0.4277 -6.7182 -1.2448 H 0 0 0 0 0 0 1.1882 -8.3204 -0.1823 H 0 0 0 0 0 0 0.9195 -10.7645 0.1002 H 0 0 0 0 0 0 2.1390 -11.4015 -3.9734 H 0 0 0 0 0 0 2.4070 -8.9480 -4.2863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00063382 > 9.02651 > 8.52027e-05 > 1 > ZINC00063382-38 $$$$ ZINC00065392 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9839 9.0976 -0.8625 C 0 0 0 0 0 0 2.9107 7.9043 -0.9712 C 0 0 0 0 0 0 3.9085 7.6931 0.0047 C 0 0 0 0 0 0 4.7716 6.5837 -0.0973 C 0 0 0 0 0 0 4.6345 5.6913 -1.1775 C 0 0 0 0 0 0 3.6446 5.8981 -2.1576 C 0 0 0 0 0 0 2.7816 7.0071 -2.0533 C 0 0 0 0 0 0 5.7142 4.2650 -1.2813 S 0 0 0 0 0 0 7.0241 4.6031 -0.7072 O 0 0 0 0 0 0 5.5905 3.6300 -2.6014 O 0 0 0 0 0 0 5.0258 3.1596 -0.1532 N 0 0 0 0 0 0 3.7304 2.8489 0.0398 C 0 0 0 0 0 0 2.8682 2.7021 -1.0682 C 0 0 0 0 0 0 1.5121 2.3716 -0.8879 C 0 0 0 0 0 0 1.0156 2.1708 0.4145 C 0 0 0 0 0 0 1.8685 2.3015 1.5308 C 0 0 0 0 0 0 3.2309 2.6498 1.3528 C 0 0 0 0 0 0 4.1469 2.8052 2.5635 C 0 0 0 0 0 0 1.2105 2.0204 3.1085 Cl 0 0 0 0 0 0 -0.2959 1.8422 0.6033 O 0 0 0 0 0 0 0.5976 2.2224 -2.0894 C 0 0 0 0 0 0 2.4018 9.9491 -1.4001 H 0 0 0 0 0 0 1.0051 8.8707 -1.2865 H 0 0 0 0 0 0 1.8387 9.3866 0.1788 H 0 0 0 0 0 0 4.0166 8.3793 0.8327 H 0 0 0 0 0 0 5.5389 6.4107 0.6431 H 0 0 0 0 0 0 3.5525 5.2044 -2.9806 H 0 0 0 0 0 0 2.0225 7.1647 -2.8064 H 0 0 0 0 0 0 5.6439 2.9858 0.6211 H 0 0 0 0 0 0 3.2480 2.8292 -2.0716 H 0 0 0 0 0 0 3.6013 3.1425 3.4441 H 0 0 0 0 0 0 4.6176 1.8509 2.8004 H 0 0 0 0 0 0 4.9290 3.5445 2.3934 H 0 0 0 0 0 0 -0.4840 1.7225 1.5240 H 0 0 0 0 0 0 -0.2337 2.9242 -2.0179 H 0 0 0 0 0 0 1.1247 2.4101 -3.0249 H 0 0 0 0 0 0 0.1874 1.2128 -2.1250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00065392 > -14.9601 > 9.9384e-05 > 1 > ZINC00065392-39 $$$$ ZINC00065406 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9876 9.0369 -0.4645 C 0 0 0 0 0 0 2.9039 7.8557 -0.7086 C 0 0 0 0 0 0 4.0161 7.6392 0.1334 C 0 0 0 0 0 0 4.8701 6.5415 -0.0937 C 0 0 0 0 0 0 4.6092 5.6667 -1.1654 C 0 0 0 0 0 0 3.5026 5.8766 -2.0106 C 0 0 0 0 0 0 2.6496 6.9746 -1.7818 C 0 0 0 0 0 0 5.6715 4.2478 -1.4229 S 0 0 0 0 0 0 7.0246 4.5539 -0.9389 O 0 0 0 0 0 0 5.4369 3.6786 -2.7583 O 0 0 0 0 0 0 5.0559 3.1014 -0.3035 N 0 0 0 0 0 0 3.7655 2.7960 -0.0913 C 0 0 0 0 0 0 2.9247 2.4385 -1.1639 C 0 0 0 0 0 0 1.5686 2.1344 -0.9361 C 0 0 0 0 0 0 1.0514 2.1841 0.3769 C 0 0 0 0 0 0 1.8896 2.5350 1.4622 C 0 0 0 0 0 0 3.2499 2.8395 1.2220 C 0 0 0 0 0 0 4.2947 3.2906 2.5298 Cl 0 0 0 0 0 0 1.3458 2.5930 2.8834 C 0 0 0 0 0 0 -0.2645 1.8899 0.5885 O 0 0 0 0 0 0 0.6805 1.7549 -2.1075 C 0 0 0 0 0 0 2.3388 9.9069 -1.0200 H 0 0 0 0 0 0 0.9691 8.8136 -0.7838 H 0 0 0 0 0 0 1.9573 9.2952 0.5945 H 0 0 0 0 0 0 4.2188 8.3113 0.9552 H 0 0 0 0 0 0 5.7221 6.3633 0.5465 H 0 0 0 0 0 0 3.3149 5.1924 -2.8253 H 0 0 0 0 0 0 1.8016 7.1361 -2.4321 H 0 0 0 0 0 0 5.5988 3.1182 0.5469 H 0 0 0 0 0 0 3.3246 2.3913 -2.1667 H 0 0 0 0 0 0 1.9090 1.9192 3.5291 H 0 0 0 0 0 0 1.4386 3.6044 3.2788 H 0 0 0 0 0 0 0.2965 2.3081 2.9493 H 0 0 0 0 0 0 -0.7216 1.6444 -0.2001 H 0 0 0 0 0 0 -0.1516 2.4538 -2.1977 H 0 0 0 0 0 0 1.2335 1.7718 -3.0474 H 0 0 0 0 0 0 0.2824 0.7487 -1.9735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00065406 > -25.8932 > 6.16288e-05 > 1 > ZINC00065406-40 $$$$ ZINC00065416 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4683 -1.4612 -4.3654 C 0 0 0 0 0 0 4.0576 -0.1589 -3.8303 C 0 0 0 0 0 0 4.4806 -0.0565 -2.4813 C 0 0 0 0 0 0 5.0227 1.1573 -2.0098 C 0 0 0 0 0 0 5.1389 2.2839 -2.8487 C 0 0 0 0 0 0 4.7202 2.1773 -4.1949 C 0 0 0 0 0 0 4.1909 0.9637 -4.6838 C 0 0 0 0 0 0 3.7158 0.8829 -6.3482 Cl 0 0 0 0 0 0 4.8217 3.2369 -5.0508 O 0 0 0 0 0 0 5.7206 3.5804 -2.2857 C 0 0 0 0 0 0 4.8652 4.1279 -1.1315 C 0 0 0 0 0 0 7.1868 3.3998 -1.8620 C 0 0 0 0 0 0 4.3802 -1.1161 -1.6566 N 0 0 0 0 0 0 4.0321 -1.1528 0.0309 S 0 0 0 0 0 0 5.2459 -0.6707 0.7059 O 0 0 0 0 0 0 3.5036 -2.5038 0.2648 O 0 0 0 0 0 0 2.7080 0.0409 0.2139 C 0 0 0 0 0 0 1.4173 -0.2843 -0.2462 C 0 0 0 0 0 0 0.3776 0.6607 -0.1307 C 0 0 0 0 0 0 0.6346 1.9233 0.4425 C 0 0 0 0 0 0 1.9280 2.2432 0.9043 C 0 0 0 0 0 0 2.9684 1.2990 0.7918 C 0 0 0 0 0 0 2.7245 -1.2787 -5.1402 H 0 0 0 0 0 0 4.2579 -2.0805 -4.7914 H 0 0 0 0 0 0 2.9599 -2.0338 -3.5904 H 0 0 0 0 0 0 5.3700 1.2319 -0.9902 H 0 0 0 0 0 0 4.5169 3.0008 -5.9164 H 0 0 0 0 0 0 5.7120 4.3412 -3.0663 H 0 0 0 0 0 0 4.8533 3.4517 -0.2773 H 0 0 0 0 0 0 5.2468 5.0882 -0.7842 H 0 0 0 0 0 0 3.8338 4.2809 -1.4509 H 0 0 0 0 0 0 7.2922 2.6706 -1.0583 H 0 0 0 0 0 0 7.7933 3.0585 -2.7015 H 0 0 0 0 0 0 7.6126 4.3403 -1.5119 H 0 0 0 0 0 0 4.2273 -2.0094 -2.0927 H 0 0 0 0 0 0 1.2370 -1.2554 -0.6838 H 0 0 0 0 0 0 -0.6154 0.4179 -0.4811 H 0 0 0 0 0 0 -0.1629 2.6479 0.5301 H 0 0 0 0 0 0 2.1223 3.2110 1.3441 H 0 0 0 0 0 0 3.9638 1.5321 1.1414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00065416 > -12.1212 > 5.95338e-05 > 1 > ZINC00065416-41 $$$$ ZINC00067979 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.3831 11.0420 0.1092 C 0 0 0 0 0 0 -6.7198 9.6931 0.0918 C 0 0 0 0 0 0 -7.4089 8.4967 0.0702 C 0 0 0 0 0 0 -6.3321 7.1163 0.0542 S 0 0 0 0 0 0 -4.9581 8.1700 0.0770 C 0 0 0 0 0 0 -5.2989 9.4877 0.0955 C 0 0 0 0 0 0 -4.1678 10.4874 0.1163 C 0 0 0 0 0 0 -4.4135 11.6925 0.1335 O 0 0 0 0 0 0 -2.8507 9.9928 0.1151 N 0 0 0 0 0 0 -3.4821 6.7712 0.0628 H 0 0 0 0 0 0 -2.6239 8.7094 0.0966 C 0 0 0 0 0 0 -3.6409 7.7624 0.0772 N 0 0 0 0 0 0 -0.9539 7.9776 0.0935 S 0 0 0 0 0 0 -1.2467 6.1800 0.0645 C 0 0 0 0 0 0 0.0473 5.3557 0.0582 C 0 0 0 0 0 0 1.1435 5.9163 0.0721 O 0 0 0 0 0 0 -0.0955 3.8689 0.0347 C 0 0 0 0 0 0 1.0714 3.0694 0.0282 C 0 0 0 0 0 0 0.9810 1.6640 0.0062 C 0 0 0 0 0 0 -0.2796 1.0400 -0.0094 C 0 0 0 0 0 0 -1.4490 1.8224 -0.0031 C 0 0 0 0 0 0 -1.3601 3.2286 0.0188 C 0 0 0 0 0 0 -8.8885 8.2890 0.0598 C 0 0 0 0 0 0 -7.1005 11.6059 0.9985 H 0 0 0 0 0 0 -7.0920 11.6328 -0.7597 H 0 0 0 0 0 0 -8.4703 10.9738 0.1029 H 0 0 0 0 0 0 -1.8199 5.9307 -0.8279 H 0 0 0 0 0 0 -1.8284 5.9036 0.9433 H 0 0 0 0 0 0 2.0487 3.5336 0.0400 H 0 0 0 0 0 0 1.8811 1.0657 0.0014 H 0 0 0 0 0 0 -0.3485 -0.0384 -0.0263 H 0 0 0 0 0 0 -2.4163 1.3404 -0.0152 H 0 0 0 0 0 0 -2.2808 3.7913 0.0230 H 0 0 0 0 0 0 -9.1399 7.2283 0.0424 H 0 0 0 0 0 0 -9.3475 8.7250 0.9474 H 0 0 0 0 0 0 -9.3389 8.7520 -0.8184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00067979 > 7.10641 > 9.86335e-05 > 1 > ZINC00067979-42 $$$$ ZINC00068604 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.6006 2.3785 -2.1812 C 0 0 0 0 0 0 -0.4215 1.9245 -1.3398 C 0 0 0 0 0 0 0.8816 2.0688 -1.8623 C 0 0 0 0 0 0 2.0002 1.6586 -1.1148 C 0 0 0 0 0 0 1.8211 1.1054 0.1651 C 0 0 0 0 0 0 0.5254 0.9602 0.6945 C 0 0 0 0 0 0 -0.6101 1.3566 -0.0539 C 0 0 0 0 0 0 -1.9314 1.2511 0.4676 N 0 0 0 0 0 0 -2.4052 0.3632 1.3603 C 0 0 0 0 0 0 -1.7534 -0.5633 1.8361 O 0 0 0 0 0 0 -3.8650 0.5327 1.7878 C 0 0 0 0 0 0 -4.8710 0.0620 0.7070 C 0 0 0 0 0 0 -5.8338 1.1051 0.3149 N 0 0 0 0 0 0 -5.4955 2.2366 -0.3134 C 0 0 0 0 0 0 -4.3491 2.5723 -0.6123 O 0 0 0 0 0 0 -6.7159 3.1004 -0.6148 C 0 0 1 0 0 0 -6.6324 4.0077 -0.0148 H 0 0 0 0 0 0 -6.8143 3.5063 -2.1091 C 0 0 0 0 0 0 -8.2494 3.7498 -2.5299 C 0 0 0 0 0 0 -9.2432 2.9961 -2.0415 C 0 0 0 0 0 0 -8.9965 1.8742 -1.0564 C 0 0 0 0 0 0 -7.8787 2.2478 -0.0524 C 0 0 1 0 0 0 -8.3282 2.7777 0.7885 H 0 0 0 0 0 0 -7.1587 1.0205 0.4983 C 0 0 0 0 0 0 -7.7591 0.0869 1.0258 O 0 0 0 0 0 0 -10.9020 3.2022 -2.4668 Cl 0 0 0 0 0 0 -2.0495 3.2726 -1.7487 H 0 0 0 0 0 0 -1.2945 2.6162 -3.1999 H 0 0 0 0 0 0 -2.3578 1.5962 -2.2390 H 0 0 0 0 0 0 1.0318 2.4960 -2.8430 H 0 0 0 0 0 0 2.9949 1.7706 -1.5214 H 0 0 0 0 0 0 2.6766 0.7932 0.7457 H 0 0 0 0 0 0 0.4219 0.5449 1.6861 H 0 0 0 0 0 0 -2.6207 1.8712 0.0567 H 0 0 0 0 0 0 -4.0209 -0.0435 2.7013 H 0 0 0 0 0 0 -4.0225 1.5733 2.0725 H 0 0 0 0 0 0 -4.3521 -0.2733 -0.1937 H 0 0 0 0 0 0 -5.3896 -0.8258 1.0742 H 0 0 0 0 0 0 -6.2353 4.4153 -2.2773 H 0 0 0 0 0 0 -6.3907 2.7426 -2.7639 H 0 0 0 0 0 0 -8.4468 4.5252 -3.2569 H 0 0 0 0 0 0 -9.9152 1.6324 -0.5198 H 0 0 0 0 0 0 -8.7284 0.9838 -1.6279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00068604 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 11.6541 > 0.00016896 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC00068604-43 $$$$ ZINC00071930 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.6614 0.5818 4.3584 C 0 0 0 0 0 0 2.4420 0.3429 2.9329 N 0 0 0 0 0 0 3.5050 -0.4212 2.2835 C 0 0 0 0 0 0 1.3442 0.7897 2.2718 C 0 0 0 0 0 0 0.2020 1.2310 2.9798 C 0 0 0 0 0 0 -0.9227 1.7314 2.2975 C 0 0 0 0 0 0 -0.9291 1.8134 0.8914 C 0 0 0 0 0 0 0.1856 1.3285 0.1729 C 0 0 0 0 0 0 1.3115 0.8306 0.8574 C 0 0 0 0 0 0 -2.1109 2.3937 0.2241 C 0 0 0 0 0 0 -2.1297 3.3225 -0.6741 N 0 0 0 0 0 0 -0.8840 3.8626 -1.0305 N 0 0 1 0 0 0 -0.3959 5.4237 -0.4844 S 0 0 0 0 0 0 0.9137 5.6859 -1.0980 O 0 0 0 0 0 0 -1.5240 6.3454 -0.6815 O 0 0 0 0 0 0 -0.1415 5.1752 1.2719 C 0 0 0 0 0 0 -1.1978 5.4072 2.1748 C 0 0 0 0 0 0 -0.9993 5.1777 3.5522 C 0 0 0 0 0 0 0.2510 4.7213 4.0180 C 0 0 0 0 0 0 1.3093 4.5066 3.1123 C 0 0 0 0 0 0 1.1146 4.7343 1.7352 C 0 0 0 0 0 0 0.4821 4.4065 5.6966 Cl 0 0 0 0 0 0 2.0631 -0.1063 4.9571 H 0 0 0 0 0 0 3.7071 0.4486 4.6390 H 0 0 0 0 0 0 2.3876 1.6021 4.6310 H 0 0 0 0 0 0 4.1504 0.2387 1.7023 H 0 0 0 0 0 0 4.1285 -0.9497 3.0058 H 0 0 0 0 0 0 3.0884 -1.1745 1.6133 H 0 0 0 0 0 0 0.1699 1.2000 4.0584 H 0 0 0 0 0 0 -1.7725 2.0779 2.8681 H 0 0 0 0 0 0 0.1859 1.3300 -0.9078 H 0 0 0 0 0 0 2.1538 0.4914 0.2739 H 0 0 0 0 0 0 -3.0781 2.0104 0.5521 H 0 0 0 0 0 0 -0.1194 3.1965 -0.9544 H 0 0 0 0 0 0 -2.1528 5.7488 1.8007 H 0 0 0 0 0 0 -1.8062 5.3454 4.2508 H 0 0 0 0 0 0 2.2650 4.1536 3.4724 H 0 0 0 0 0 0 1.9182 4.5646 1.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00071930 > 21.2267 > 0.000135645 > 1 > 12_S_13_11_34 > 12_S_13_11_34 > ZINC00071930-44 $$$$ ZINC00073132 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.8387 -2.7246 0.8571 C 0 0 0 0 0 0 -4.3833 -2.5206 1.1121 C 0 0 0 0 0 0 -3.6090 -1.3928 1.0817 C 0 0 0 0 0 0 -2.3006 -1.8614 1.4071 C 0 0 0 0 0 0 -2.2713 -3.1645 1.6294 N 0 0 0 0 0 0 -3.5434 -3.5581 1.4431 N 0 0 0 0 0 0 -3.8164 -4.5271 1.5393 H 0 0 0 0 0 0 -1.0298 -1.0735 1.5155 C 0 0 0 0 0 0 -4.0270 0.0219 0.7742 C 0 0 0 0 0 0 -4.5239 0.7448 2.0387 C 0 0 0 0 0 0 -4.9085 2.2042 1.7864 C 0 0 0 0 0 0 -5.3036 2.5616 0.6779 O 0 0 0 0 0 0 -4.7819 3.0365 2.8304 N 0 0 0 0 0 0 -5.0982 4.3568 2.7971 N 0 0 0 0 0 0 -4.8636 5.1086 3.8191 C 0 0 0 0 0 0 -4.1216 4.7247 5.0371 C 0 0 0 0 0 0 -2.8807 4.0492 4.9470 C 0 0 0 0 0 0 -2.1698 3.6953 6.1101 C 0 0 0 0 0 0 -2.6878 4.0237 7.3764 C 0 0 0 0 0 0 -3.9114 4.7127 7.4754 C 0 0 0 0 0 0 -4.6258 5.0688 6.3145 C 0 0 0 0 0 0 -6.3785 6.0578 6.5261 Br 0 0 0 0 0 0 -6.0012 -3.1311 -0.1411 H 0 0 0 0 0 0 -6.2716 -3.4138 1.5820 H 0 0 0 0 0 0 -6.3832 -1.7829 0.9272 H 0 0 0 0 0 0 -1.2006 -0.1225 2.0184 H 0 0 0 0 0 0 -0.2711 -1.6159 2.0803 H 0 0 0 0 0 0 -0.6216 -0.8625 0.5276 H 0 0 0 0 0 0 -3.1993 0.5821 0.3371 H 0 0 0 0 0 0 -4.8113 0.0325 0.0158 H 0 0 0 0 0 0 -5.3947 0.2288 2.4433 H 0 0 0 0 0 0 -3.7482 0.7059 2.8040 H 0 0 0 0 0 0 -4.4528 2.6850 3.7163 H 0 0 0 0 0 0 -5.2524 6.1272 3.7874 H 0 0 0 0 0 0 -2.4588 3.8148 3.9794 H 0 0 0 0 0 0 -1.2223 3.1803 6.0307 H 0 0 0 0 0 0 -2.1436 3.7563 8.2714 H 0 0 0 0 0 0 -4.3080 4.9736 8.4459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 26 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 1 0 0 0 10 31 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 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC00073132 > 7.18593 > 9.88197e-05 > 1 > ZINC00073132-45 $$$$ ZINC00073869 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2131 8.9225 1.5108 C 0 0 0 0 0 0 0.7562 7.8248 0.6240 C 0 0 0 0 0 0 1.5211 8.1093 -0.5148 C 0 0 0 0 0 0 1.9679 7.0033 -1.2489 C 0 0 0 0 0 0 1.6757 5.7448 -0.8806 N 0 0 0 0 0 0 0.9437 5.5836 0.2170 C 0 0 0 0 0 0 0.4755 6.5646 0.9814 N 0 0 0 0 0 0 0.6983 4.2772 0.5155 N 0 0 0 0 0 0 0.0184 3.6631 1.4986 C 0 0 0 0 0 0 -0.5833 4.2099 2.4227 O 0 0 0 0 0 0 0.0148 2.1351 1.4263 C 0 0 0 0 0 0 0.7605 1.7002 0.2884 O 0 0 0 0 0 0 0.8676 0.3470 0.0590 C 0 0 0 0 0 0 0.2851 -0.6511 0.8804 C 0 0 0 0 0 0 0.4484 -2.0149 0.5662 C 0 0 0 0 0 0 1.1915 -2.3966 -0.5658 C 0 0 0 0 0 0 1.7726 -1.4125 -1.3858 C 0 0 0 0 0 0 1.6096 -0.0492 -1.0722 C 0 0 0 0 0 0 1.3893 -4.0665 -0.9471 Cl 0 0 0 0 0 0 2.7982 7.1692 -2.5019 C 0 0 0 0 0 0 0.9989 9.2971 2.1661 H 0 0 0 0 0 0 -0.1654 9.7490 0.9103 H 0 0 0 0 0 0 -0.6030 8.5518 2.1323 H 0 0 0 0 0 0 1.7512 9.1232 -0.8074 H 0 0 0 0 0 0 1.1135 3.6360 -0.1396 H 0 0 0 0 0 0 -1.0198 1.7947 1.3623 H 0 0 0 0 0 0 0.4526 1.7448 2.3463 H 0 0 0 0 0 0 -0.2921 -0.4009 1.7573 H 0 0 0 0 0 0 0.0029 -2.7720 1.1947 H 0 0 0 0 0 0 2.3432 -1.7044 -2.2550 H 0 0 0 0 0 0 2.0590 0.7006 -1.7069 H 0 0 0 0 0 0 2.1485 7.2360 -3.3741 H 0 0 0 0 0 0 3.4029 8.0742 -2.4488 H 0 0 0 0 0 0 3.4691 6.3203 -2.6363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00073869 > -103.747 > 0.000113156 > 1 > ZINC00073869-46 $$$$ ZINC00076463 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3469 0.1400 -0.1096 C 0 0 0 0 0 0 1.2790 -0.4115 -0.8580 C 0 0 0 0 0 0 0.1101 0.2963 -1.0260 C 0 0 0 0 0 0 -0.0101 1.5326 -0.4651 N 0 0 0 0 0 0 -1.0531 2.4405 -0.4776 C 0 0 0 0 0 0 -0.6363 3.5267 0.2441 C 0 0 0 0 0 0 0.6536 3.3316 0.7217 N 0 0 0 0 0 0 1.0287 2.1296 0.2922 C 0 0 0 0 0 0 2.2260 1.3887 0.4566 C 0 0 0 0 0 0 -1.3821 4.7956 0.5251 C 0 0 0 0 0 0 -1.6384 5.6811 -1.0460 S 0 0 0 0 0 0 -2.5426 7.1164 -0.5733 C 0 0 0 0 0 0 -3.0704 7.4673 0.9725 S 0 0 0 0 0 0 -2.7539 7.9020 -1.6537 N 0 0 0 0 0 0 -3.4415 9.1874 -1.6548 C 0 0 0 0 0 0 -3.8289 9.5417 -3.0938 C 0 0 1 0 0 0 -4.5626 8.8276 -3.4742 H 0 0 0 0 0 0 -4.3474 10.9667 -3.2780 C 0 0 0 0 0 0 -3.9242 11.3296 -4.6964 C 0 0 0 0 0 0 -3.0360 10.1646 -5.1396 C 0 0 0 0 0 0 -2.6850 9.5056 -3.9321 O 0 0 0 0 0 0 3.2684 -0.4209 0.0215 H 0 0 0 0 0 0 1.3804 -1.3980 -1.3028 H 0 0 0 0 0 0 -0.7391 -0.0744 -1.5875 H 0 0 0 0 0 0 -1.9716 2.2269 -0.9992 H 0 0 0 0 0 0 3.0285 1.8328 1.0333 H 0 0 0 0 0 0 -2.3424 4.5681 0.9880 H 0 0 0 0 0 0 -0.8227 5.4274 1.2164 H 0 0 0 0 0 0 -2.3517 7.6170 -2.5361 H 0 0 0 0 0 0 -4.3371 9.1576 -1.0326 H 0 0 0 0 0 0 -2.7748 9.9427 -1.2368 H 0 0 0 0 0 0 -5.4248 11.0362 -3.1249 H 0 0 0 0 0 0 -3.8653 11.6430 -2.5707 H 0 0 0 0 0 0 -4.7778 11.4492 -5.3644 H 0 0 0 0 0 0 -3.3656 12.2664 -4.6969 H 0 0 0 0 0 0 -3.5936 9.4757 -5.7763 H 0 0 0 0 0 0 -2.1519 10.4930 -5.6870 H 0 0 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 3 24 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 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 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00076463 > 16_R_21_15_18_17 > -5.6888 > 0.000108901 > 1 > 16_R_21_15_18_17 > 16_R_21_15_18_17 > ZINC00076463-47 $$$$ ZINC00077823 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5314 7.7398 1.4584 C 0 0 0 0 0 0 -0.6615 6.2441 1.2232 C 0 0 0 0 0 0 -1.9395 5.6835 1.0289 C 0 0 0 0 0 0 -2.0950 4.3037 0.8021 C 0 0 0 0 0 0 -0.9611 3.4557 0.7727 C 0 0 0 0 0 0 0.3155 4.0225 0.9761 C 0 0 0 0 0 0 0.4774 5.4081 1.1867 C 0 0 0 0 0 0 1.7005 5.9404 1.3549 N 0 0 0 0 0 0 3.1919 5.4755 0.6308 S 0 0 0 0 0 0 4.0245 6.6847 0.6901 O 0 0 0 0 0 0 3.5942 4.2255 1.2918 O 0 0 0 0 0 0 2.7460 5.1508 -1.0747 C 0 0 0 0 0 0 2.7106 3.8260 -1.5533 C 0 0 0 0 0 0 2.3272 3.5770 -2.8869 C 0 0 0 0 0 0 1.9846 4.6507 -3.7336 C 0 0 0 0 0 0 2.0273 5.9749 -3.2515 C 0 0 0 0 0 0 2.4092 6.2276 -1.9179 C 0 0 0 0 0 0 1.5115 4.3431 -5.3623 Cl 0 0 0 0 0 0 -1.0747 1.9502 0.5318 C 0 0 0 0 0 0 -0.3083 1.5200 -0.7296 C 0 0 0 0 0 0 -0.6234 1.1509 1.7640 C 0 0 0 0 0 0 -3.3587 3.8250 0.6196 O 0 0 0 0 0 0 -0.0978 7.9342 2.4397 H 0 0 0 0 0 0 0.1051 8.1927 0.6977 H 0 0 0 0 0 0 -1.5024 8.2344 1.4185 H 0 0 0 0 0 0 -2.8175 6.3126 1.0513 H 0 0 0 0 0 0 1.1802 3.3763 0.9779 H 0 0 0 0 0 0 1.7244 6.8813 1.7089 H 0 0 0 0 0 0 2.9725 3.0109 -0.8944 H 0 0 0 0 0 0 2.2938 2.5642 -3.2614 H 0 0 0 0 0 0 1.7648 6.7940 -3.9053 H 0 0 0 0 0 0 2.4431 7.2364 -1.5331 H 0 0 0 0 0 0 -2.1182 1.6931 0.3584 H 0 0 0 0 0 0 -0.4554 0.4593 -0.9350 H 0 0 0 0 0 0 0.7639 1.6866 -0.6306 H 0 0 0 0 0 0 -0.6515 2.0745 -1.6039 H 0 0 0 0 0 0 0.4281 1.3227 1.9966 H 0 0 0 0 0 0 -1.2046 1.4289 2.6439 H 0 0 0 0 0 0 -0.7544 0.0796 1.6091 H 0 0 0 0 0 0 -3.3963 2.8877 0.5198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 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 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00077823 > -23.8672 > 0.000105646 > 1 > ZINC00077823-48 $$$$ ZINC00079211 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0897 8.9513 -1.0642 C 0 0 0 0 0 0 -0.6457 7.6189 -0.5630 C 0 0 0 0 0 0 -1.2852 6.4597 -0.2363 C 0 0 0 0 0 0 -0.2662 5.5344 0.1253 C 0 0 0 0 0 0 0.9168 6.1338 0.0885 N 0 0 0 0 0 0 0.6870 7.4479 -0.3507 O 0 0 0 0 0 0 -0.3564 4.1187 0.4942 C 0 0 0 0 0 0 -0.1722 3.1119 -0.4844 C 0 0 0 0 0 0 -0.2608 1.7518 -0.1274 C 0 0 0 0 0 0 -0.5361 1.3826 1.2020 C 0 0 0 0 0 0 -0.7278 2.3778 2.1776 C 0 0 0 0 0 0 -0.6402 3.7398 1.8289 C 0 0 0 0 0 0 -0.9210 4.9242 3.0568 Cl 0 0 0 0 0 0 0.1430 3.5096 -2.1370 Cl 0 0 0 0 0 0 -2.7513 6.1963 -0.3480 C 0 0 0 0 0 0 -3.4008 6.6651 -1.2788 O 0 0 0 0 0 0 -3.2802 5.4720 0.6508 N 0 0 0 0 0 0 -4.6521 4.9930 0.8198 C 0 0 0 0 0 0 -5.6281 6.1793 0.9637 C 0 0 0 0 0 0 -5.0635 4.0902 -0.3627 C 0 0 0 0 0 0 -4.6805 4.1943 2.0588 C 0 0 0 0 0 0 -4.6755 3.5396 3.0892 C 0 0 0 0 0 0 -1.7882 9.4121 -0.3664 H 0 0 0 0 0 0 -0.2421 9.6243 -1.1927 H 0 0 0 0 0 0 -1.5913 8.8499 -2.0266 H 0 0 0 0 0 0 -0.1182 0.9908 -0.8815 H 0 0 0 0 0 0 -0.6029 0.3380 1.4712 H 0 0 0 0 0 0 -0.9457 2.0979 3.1984 H 0 0 0 0 0 0 -2.6619 5.2514 1.4163 H 0 0 0 0 0 0 -5.6704 6.7794 0.0541 H 0 0 0 0 0 0 -6.6450 5.8383 1.1636 H 0 0 0 0 0 0 -5.3388 6.8445 1.7786 H 0 0 0 0 0 0 -4.3669 3.2621 -0.5016 H 0 0 0 0 0 0 -6.0561 3.6628 -0.2126 H 0 0 0 0 0 0 -5.0996 4.6451 -1.3009 H 0 0 0 0 0 0 -4.6804 2.9747 3.9942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 3 0 0 0 22 36 1 0 0 0 M END > ZINC00079211 > -0.41485 > 5.22516e-05 > 1 > ZINC00079211-49 $$$$ ZINC00079509 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.3560 -7.2937 1.9342 C 0 0 0 0 0 0 1.3374 -7.5419 0.4919 N 0 0 0 0 0 0 1.2801 -6.4434 -0.4068 C 0 0 0 0 0 0 1.2636 -6.6907 -1.7364 C 0 0 0 0 0 0 1.3040 -8.0491 -2.2805 C 0 0 0 0 0 0 1.2836 -8.2998 -3.4825 O 0 0 0 0 0 0 1.3611 -9.0032 -1.3324 N 0 0 0 0 0 0 1.3922 -9.9556 -1.6541 H 0 0 0 0 0 0 1.3807 -8.8253 0.0144 C 0 0 0 0 0 0 1.4356 -9.8049 0.7548 O 0 0 0 0 0 0 1.2117 -5.4595 -2.3860 N 0 0 0 0 0 0 1.2100 -4.5432 -1.3848 C 0 0 0 0 0 0 1.2441 -5.0777 -0.1585 N 0 0 0 0 0 0 1.1802 -2.8069 -1.6989 S 0 0 0 0 0 0 1.2039 -2.1911 0.0087 C 0 0 0 0 0 0 1.1864 -0.6746 -0.0049 C 0 0 0 0 0 0 -0.0418 0.0203 -0.0071 C 0 0 0 0 0 0 -0.0570 1.4292 -0.0270 C 0 0 0 0 0 0 1.1534 2.1473 -0.0481 C 0 0 0 0 0 0 2.3803 1.4573 -0.0511 C 0 0 0 0 0 0 2.3980 0.0484 -0.0312 C 0 0 0 0 0 0 1.1377 3.5005 -0.0672 F 0 0 0 0 0 0 1.1901 -5.2073 -3.8207 C 0 0 0 0 0 0 2.5871 -5.1239 -4.4014 C 0 0 0 0 0 0 3.0924 -5.9954 -5.2875 C 0 0 0 0 0 0 0.5187 -7.7977 2.4188 H 0 0 0 0 0 0 2.2791 -7.6750 2.3727 H 0 0 0 0 0 0 1.2872 -6.2334 2.1770 H 0 0 0 0 0 0 2.0964 -2.5521 0.5216 H 0 0 0 0 0 0 0.3388 -2.5721 0.5531 H 0 0 0 0 0 0 -0.9747 -0.5246 0.0016 H 0 0 0 0 0 0 -0.9952 1.9638 -0.0291 H 0 0 0 0 0 0 3.3056 2.0134 -0.0715 H 0 0 0 0 0 0 3.3433 -0.4746 -0.0410 H 0 0 0 0 0 0 0.6124 -5.9869 -4.3172 H 0 0 0 0 0 0 0.6628 -4.2745 -4.0220 H 0 0 0 0 0 0 3.1969 -4.2978 -4.0623 H 0 0 0 0 0 0 4.0967 -5.8845 -5.6697 H 0 0 0 0 0 0 2.5107 -6.8350 -5.6424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 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 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00079509 > -32.6026 > 0.000107961 > 1 > ZINC00079509-50 $$$$ ZINC00079509 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.5034 -8.1925 1.7851 C 0 0 0 0 0 0 1.8981 -8.0388 0.4576 N 0 0 0 0 0 0 1.8025 -6.7627 -0.1575 C 0 0 0 0 0 0 1.2486 -6.6170 -1.3794 C 0 0 0 0 0 0 0.7251 -7.8171 -2.1014 C 0 0 0 0 0 0 0.1989 -7.7480 -3.2056 O 0 0 0 0 0 0 0.8775 -8.9695 -1.4244 N 0 0 0 0 0 0 0.5397 -9.8030 -1.8812 H 0 0 0 0 0 0 1.4301 -9.1442 -0.1998 C 0 0 0 0 0 0 1.4975 -10.2650 0.2864 O 0 0 0 0 0 0 1.3191 -5.2917 -1.7308 N 0 0 0 0 0 0 1.9052 -4.6359 -0.7041 C 0 0 0 0 0 0 2.2949 -2.9234 -0.6139 S 0 0 0 0 0 0 0.7274 -2.0541 -0.3180 C 0 0 0 0 0 0 0.9707 -0.5602 -0.3780 C 0 0 0 0 0 0 0.9784 0.1050 -1.6232 C 0 0 0 0 0 0 1.2132 1.4931 -1.6819 C 0 0 0 0 0 0 1.4431 2.2206 -0.4993 C 0 0 0 0 0 0 1.4392 1.5603 0.7435 C 0 0 0 0 0 0 1.2051 0.1721 0.8060 C 0 0 0 0 0 0 1.6696 3.5527 -0.5571 F 0 0 0 0 0 0 0.9073 -4.6635 -2.9964 C 0 0 0 0 0 0 1.9901 -4.7629 -4.0494 C 0 0 0 0 0 0 1.9009 -5.5184 -5.1538 C 0 0 0 0 0 0 1.8040 -8.6730 2.4729 H 0 0 0 0 0 0 3.3917 -8.8253 1.7284 H 0 0 0 0 0 0 2.8016 -7.2461 2.2342 H 0 0 0 0 0 0 0.3253 -2.3338 0.6563 H 0 0 0 0 0 0 -0.0153 -2.3346 -1.0648 H 0 0 0 0 0 0 0.8089 -0.4418 -2.5394 H 0 0 0 0 0 0 1.2200 2.0071 -2.6321 H 0 0 0 0 0 0 1.6182 2.1264 1.6460 H 0 0 0 0 0 0 1.2091 -0.3203 1.7674 H 0 0 0 0 0 0 -0.0107 -5.1414 -3.3427 H 0 0 0 0 0 0 0.6643 -3.6142 -2.8341 H 0 0 0 0 0 0 2.8845 -4.1766 -3.8853 H 0 0 0 0 0 0 2.7045 -5.5476 -5.8765 H 0 0 0 0 0 0 1.0254 -6.1191 -5.3602 H 0 0 0 0 0 0 2.2141 -5.5245 0.2575 N 0 3 0 0 0 0 2.6958 -5.2884 1.1159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 39 2 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 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 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00079509 > -15.5689 > 0.000155756 > 1 > ZINC00079509-51 $$$$ ZINC00080366 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.1403 10.1391 -1.2320 C 0 0 0 0 0 0 3.9259 9.4697 0.1336 C 0 0 0 0 0 0 3.1650 10.3613 1.1261 C 0 0 0 0 0 0 3.3010 8.1158 0.0027 C 0 0 0 0 0 0 2.0680 7.9301 -0.4898 N 0 0 0 0 0 0 1.7031 6.5918 -0.5147 N 0 0 0 0 0 0 2.6711 5.8044 -0.0401 C 0 0 0 0 0 0 4.1309 6.6410 0.4849 S 0 0 0 0 0 0 2.4244 4.4174 -0.0114 N 0 0 0 0 0 0 3.2267 3.4327 0.4151 C 0 0 0 0 0 0 4.3560 3.6045 0.8669 O 0 0 0 0 0 0 2.6772 2.0067 0.3232 C 0 0 0 0 0 0 0.9926 1.8744 -0.3674 S 0 0 0 0 0 0 0.4683 0.1918 -0.2256 C 0 0 0 0 0 0 1.3734 -0.8400 0.1054 C 0 0 0 0 0 0 0.9183 -2.1696 0.2087 C 0 0 0 0 0 0 -0.4383 -2.4723 -0.0191 C 0 0 0 0 0 0 -1.3412 -1.4443 -0.3524 C 0 0 0 0 0 0 -0.8871 -0.1149 -0.4561 C 0 0 0 0 0 0 4.7499 9.5124 -1.8836 H 0 0 0 0 0 0 3.1896 10.3140 -1.7373 H 0 0 0 0 0 0 4.6447 11.0998 -1.1278 H 0 0 0 0 0 0 4.9175 9.3096 0.5588 H 0 0 0 0 0 0 3.0998 9.8883 2.1065 H 0 0 0 0 0 0 3.6597 11.3241 1.2539 H 0 0 0 0 0 0 2.1473 10.5514 0.7829 H 0 0 0 0 0 0 1.5220 4.1266 -0.3588 H 0 0 0 0 0 0 2.6847 1.5765 1.3250 H 0 0 0 0 0 0 3.3617 1.4186 -0.2883 H 0 0 0 0 0 0 2.4178 -0.6354 0.2791 H 0 0 0 0 0 0 1.6115 -2.9588 0.4617 H 0 0 0 0 0 0 -0.7860 -3.4927 0.0601 H 0 0 0 0 0 0 -2.3820 -1.6740 -0.5292 H 0 0 0 0 0 0 -1.5816 0.6720 -0.7124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00080366 > -25.5799 > 0.000129782 > 1 > ZINC00080366-52 $$$$ ZINC00080410 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3295 1.5998 11.2341 C 0 0 0 0 0 0 -2.2620 1.2118 9.7715 C 0 0 0 0 0 0 -2.8146 -0.0109 9.3369 C 0 0 0 0 0 0 -2.7552 -0.3711 7.9763 C 0 0 0 0 0 0 -2.1453 0.4940 7.0444 C 0 0 0 0 0 0 -1.5901 1.7128 7.4778 C 0 0 0 0 0 0 -1.6500 2.0735 8.8380 C 0 0 0 0 0 0 -2.0537 0.0737 5.3328 S 0 0 0 0 0 0 -3.4883 -0.9915 4.9658 C 0 0 0 0 0 0 -3.7692 -1.1949 3.4755 C 0 0 0 0 0 0 -4.4273 -2.1727 3.1263 O 0 0 0 0 0 0 -3.2640 -0.2687 2.6425 N 0 0 0 0 0 0 -3.3599 -0.1532 1.2886 C 0 0 0 0 0 0 -2.6432 0.7293 0.4974 C 0 0 0 0 0 0 -3.0025 0.6637 -0.8989 C 0 0 0 0 0 0 -3.9450 -0.2989 -1.1464 C 0 0 0 0 0 0 -4.4434 -1.1132 0.2995 S 0 0 0 0 0 0 -2.4627 1.5307 -2.0021 C 0 0 0 0 0 0 -1.6292 1.6719 1.0770 C 0 0 0 0 0 0 -1.7613 2.2261 2.1631 O 0 0 0 0 0 0 -0.5098 1.8100 0.3779 N 0 0 0 0 0 0 -2.3190 0.7161 11.8729 H 0 0 0 0 0 0 -1.4796 2.2240 11.5114 H 0 0 0 0 0 0 -3.2450 2.1573 11.4334 H 0 0 0 0 0 0 -3.2845 -0.6788 10.0443 H 0 0 0 0 0 0 -3.1737 -1.3151 7.6638 H 0 0 0 0 0 0 -1.1211 2.3742 6.7638 H 0 0 0 0 0 0 -1.2245 3.0135 9.1583 H 0 0 0 0 0 0 -4.3792 -0.5560 5.4185 H 0 0 0 0 0 0 -3.3355 -1.9677 5.4262 H 0 0 0 0 0 0 -2.7130 0.4481 3.1036 H 0 0 0 0 0 0 -4.4003 -0.5770 -2.0861 H 0 0 0 0 0 0 -1.4885 1.1812 -2.3433 H 0 0 0 0 0 0 -3.1258 1.5349 -2.8679 H 0 0 0 0 0 0 -2.3578 2.5681 -1.6824 H 0 0 0 0 0 0 -0.3925 1.2831 -0.4708 H 0 0 0 0 0 0 0.2169 2.3946 0.7565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 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 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 33 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 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00080410 > -10.1376 > 0.000140166 > 1 > ZINC00080410-53 $$$$ ZINC00082028 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.5830 2.4185 0.4383 C 0 0 0 0 0 0 8.2052 1.0906 0.1203 C 0 0 0 0 0 0 9.5224 0.9710 -0.2450 C 0 0 0 0 0 0 9.9633 -0.6728 -0.6240 S 0 0 0 0 0 0 8.3416 -1.2369 -0.2906 C 0 0 0 0 0 0 7.5499 -0.1891 0.1268 C 0 0 0 0 0 0 6.1810 -0.3830 0.4474 N 0 0 0 0 0 0 5.5230 0.0275 1.5421 C 0 0 0 0 0 0 6.0070 0.7572 2.4045 O 0 0 0 0 0 0 4.0838 -0.4669 1.7051 C 0 0 0 0 0 0 3.4012 -1.3453 0.2588 S 0 0 0 0 0 0 1.8737 -2.0127 0.8438 C 0 0 0 0 0 0 1.7782 -3.3973 1.0803 C 0 0 0 0 0 0 0.5739 -3.9502 1.5575 C 0 0 0 0 0 0 -0.5358 -3.1162 1.7972 C 0 0 0 0 0 0 -0.4448 -1.7310 1.5563 C 0 0 0 0 0 0 0.7576 -1.1745 1.0764 C 0 0 0 0 0 0 0.8323 0.1430 0.8341 N 0 0 0 0 0 0 8.0326 -2.6631 -0.4749 C 0 0 0 0 0 0 6.8924 -3.1150 -0.3455 O 0 0 0 0 0 0 9.1013 -3.4126 -0.7991 O 0 0 0 0 0 0 8.9350 -4.8043 -1.0016 C 0 0 0 0 0 0 7.6353 2.6302 1.5064 H 0 0 0 0 0 0 8.0862 3.2327 -0.0825 H 0 0 0 0 0 0 6.5338 2.4504 0.1452 H 0 0 0 0 0 0 10.2645 1.7519 -0.3271 H 0 0 0 0 0 0 5.6862 -1.0858 -0.0876 H 0 0 0 0 0 0 3.4453 0.3837 1.9442 H 0 0 0 0 0 0 4.0517 -1.1349 2.5660 H 0 0 0 0 0 0 2.6313 -4.0341 0.8980 H 0 0 0 0 0 0 0.5030 -5.0127 1.7409 H 0 0 0 0 0 0 -1.4595 -3.5385 2.1656 H 0 0 0 0 0 0 -1.3038 -1.1039 1.7447 H 0 0 0 0 0 0 1.6084 0.4349 0.2544 H 0 0 0 0 0 0 -0.0224 0.6566 0.6822 H 0 0 0 0 0 0 8.2382 -4.9973 -1.8183 H 0 0 0 0 0 0 9.8921 -5.2598 -1.2547 H 0 0 0 0 0 0 8.5558 -5.2853 -0.0991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00082028 > -1.3713 > 0.000121959 > 1 > ZINC00082028-54 $$$$ ZINC00082108 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.0843 3.6456 -0.2718 C 0 0 0 0 0 0 1.1783 2.1364 -0.1781 C 0 0 0 0 0 0 0.0478 1.3401 -0.4616 C 0 0 0 0 0 0 0.1321 -0.0634 -0.3683 C 0 0 0 0 0 0 1.3470 -0.6648 0.0117 C 0 0 0 0 0 0 2.4794 0.1230 0.2970 C 0 0 0 0 0 0 2.3929 1.5265 0.2032 C 0 0 0 0 0 0 1.4520 -2.4505 0.0921 S 0 0 0 0 0 0 2.8340 -2.8288 0.4217 O 0 0 0 0 0 0 0.3151 -2.9565 0.8718 O 0 0 0 0 0 0 1.1860 -2.9091 -1.5339 N 0 0 1 0 0 0 2.2045 -2.6042 -2.4506 N 0 0 0 0 0 0 2.8433 -3.6164 -3.0452 C 0 0 0 0 0 0 2.4404 -4.7737 -2.9323 O 0 0 0 0 0 0 4.0165 -3.2768 -3.8782 C 0 0 0 0 0 0 4.5419 -3.8577 -5.0066 C 0 0 0 0 0 0 5.7343 -3.2234 -5.4837 C 0 0 0 0 0 0 6.1042 -2.1639 -4.6931 C 0 0 0 0 0 0 5.0088 -1.9332 -3.3570 S 0 0 0 0 0 0 6.4984 -3.6585 -6.6985 C 0 0 0 0 0 0 3.9098 -5.1942 -5.8533 Cl 0 0 0 0 0 0 0.7671 4.0627 0.6844 H 0 0 0 0 0 0 2.0486 4.0824 -0.5335 H 0 0 0 0 0 0 0.3630 3.9454 -1.0328 H 0 0 0 0 0 0 -0.8874 1.8005 -0.7481 H 0 0 0 0 0 0 -0.7252 -0.6856 -0.5822 H 0 0 0 0 0 0 3.4053 -0.3514 0.5894 H 0 0 0 0 0 0 3.2604 2.1308 0.4287 H 0 0 0 0 0 0 1.0633 -3.9260 -1.5659 H 0 0 0 0 0 0 2.5341 -1.6514 -2.4839 H 0 0 0 0 0 0 6.9574 -1.5094 -4.8045 H 0 0 0 0 0 0 5.8761 -3.6079 -7.5924 H 0 0 0 0 0 0 7.3759 -3.0360 -6.8731 H 0 0 0 0 0 0 6.8417 -4.6885 -6.5967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00082108 > -4.70149 > 0.000190629 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC00082108-55 $$$$ ZINC00088513 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2100 1.1925 0.4130 C 0 0 0 0 0 0 -1.0420 1.5520 -0.1124 C 0 0 0 0 0 0 -1.2429 2.8549 -0.6011 C 0 0 0 0 0 0 -0.2033 3.8073 -0.5738 C 0 0 0 0 0 0 1.0738 3.4513 -0.0483 C 0 0 0 0 0 0 1.2539 2.1362 0.4437 C 0 0 0 0 0 0 2.2500 4.3581 0.0319 C 0 0 0 0 0 0 2.3678 5.5023 -0.5085 N 0 0 0 0 0 0 3.5336 6.2263 -0.3535 C 0 0 0 0 0 0 3.6990 7.5805 -0.0925 C 0 0 0 0 0 0 5.0863 7.9644 -0.0124 C 0 0 0 0 0 0 5.9408 6.9210 -0.2614 C 0 0 0 0 0 0 5.0912 5.4475 -0.5840 S 0 0 0 0 0 0 7.4313 6.9959 -0.2912 C 0 0 0 0 0 0 7.9183 8.4449 -0.4458 C 0 0 0 0 0 0 7.1476 9.3887 0.4947 C 0 0 0 0 0 0 5.6220 9.3527 0.2577 C 0 0 0 0 0 0 2.5631 8.5515 0.1069 C 0 0 0 0 0 0 2.6596 9.6128 0.7146 O 0 0 0 0 0 0 1.4221 8.2252 -0.4831 N 0 0 0 0 0 0 -0.5827 5.3839 -1.1836 Cl 0 0 0 0 0 0 0.3708 0.1928 0.7918 H 0 0 0 0 0 0 -1.8481 0.8325 -0.1391 H 0 0 0 0 0 0 -2.2077 3.1324 -1.0005 H 0 0 0 0 0 0 2.2091 1.8343 0.8501 H 0 0 0 0 0 0 3.0773 3.9631 0.6293 H 0 0 0 0 0 0 7.8234 6.5761 0.6357 H 0 0 0 0 0 0 7.8251 6.3808 -1.1010 H 0 0 0 0 0 0 8.9918 8.5051 -0.2648 H 0 0 0 0 0 0 7.7577 8.7699 -1.4748 H 0 0 0 0 0 0 7.3468 9.0798 1.5218 H 0 0 0 0 0 0 7.5156 10.4114 0.4083 H 0 0 0 0 0 0 5.1333 9.7960 1.1253 H 0 0 0 0 0 0 5.3775 9.9975 -0.5870 H 0 0 0 0 0 0 1.3792 7.3066 -0.9100 H 0 0 0 0 0 0 0.6242 8.8294 -0.4034 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00088513 > 10.4464 > 5.96394e-05 > 1 > ZINC00088513-56 $$$$ ZINC00088986 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4446 2.0452 0.7253 C 0 0 0 0 0 0 -1.7408 0.9254 1.0855 C 0 0 0 0 0 0 -0.0266 1.2093 1.0616 S 0 0 0 0 0 0 -0.2809 2.8560 0.5595 C 0 0 0 0 0 0 -1.6125 3.1715 0.4130 C 0 0 0 0 0 0 -2.0993 4.5490 -0.0189 C 0 0 0 0 0 0 -1.6959 5.6628 0.9399 C 0 0 0 0 0 0 -1.4468 5.4554 2.3364 C 0 0 0 0 0 0 -1.1430 6.6027 3.0213 C 0 0 0 0 0 0 -1.1644 7.9932 1.9814 S 0 0 0 0 0 0 -1.5982 6.9997 0.6192 C 0 0 0 0 0 0 -1.6915 4.7840 -1.5014 C 0 0 0 0 0 0 -0.7004 5.4510 -1.8076 O 0 0 0 0 0 0 -2.4940 4.2074 -2.4113 N 0 0 0 0 0 0 -2.2905 4.3167 -3.7910 N 0 0 0 0 0 0 -3.5518 4.5747 -4.5044 C 0 0 0 0 0 0 -3.3392 4.7407 -6.0173 C 0 0 0 0 0 0 -2.6075 3.5234 -6.6035 C 0 0 0 0 0 0 -1.3006 3.2743 -5.8348 C 0 0 0 0 0 0 -1.5673 3.1501 -4.3265 C 0 0 0 0 0 0 -3.5136 4.5481 0.0749 O 0 0 0 0 0 0 -3.5233 2.0965 0.6790 H 0 0 0 0 0 0 -2.1225 -0.0458 1.3681 H 0 0 0 0 0 0 0.5684 3.5078 0.3962 H 0 0 0 0 0 0 -1.5014 4.4735 2.7864 H 0 0 0 0 0 0 -0.9099 6.7159 4.0709 H 0 0 0 0 0 0 -1.7129 7.4622 -0.3527 H 0 0 0 0 0 0 -3.2854 3.6855 -2.0592 H 0 0 0 0 0 0 -4.2429 3.7502 -4.3220 H 0 0 0 0 0 0 -4.0130 5.4772 -4.1005 H 0 0 0 0 0 0 -2.7556 5.6436 -6.2036 H 0 0 0 0 0 0 -4.2975 4.8818 -6.5181 H 0 0 0 0 0 0 -2.3985 3.6814 -7.6621 H 0 0 0 0 0 0 -3.2467 2.6420 -6.5385 H 0 0 0 0 0 0 -0.6077 4.0984 -6.0112 H 0 0 0 0 0 0 -0.8106 2.3730 -6.2041 H 0 0 0 0 0 0 -0.6185 3.0443 -3.7974 H 0 0 0 0 0 0 -2.1460 2.2465 -4.1289 H 0 0 0 0 0 0 -3.7580 5.4618 0.0783 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 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 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 21 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00088986 > 48.4429 > 8.72838e-05 > 1 > ZINC00088986-57 $$$$ ZINC00090765 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.5165 2.9160 2.4951 C 0 0 0 0 0 0 -3.1939 2.4607 2.2488 O 0 0 0 0 0 0 -2.1920 3.3966 2.0947 C 0 0 0 0 0 0 -2.4045 4.7925 2.2135 C 0 0 0 0 0 0 -1.3314 5.6903 2.0477 C 0 0 0 0 0 0 -0.0580 5.1985 1.7516 C 0 0 0 0 0 0 0.1870 3.8205 1.6074 C 0 0 0 0 0 0 -0.8903 2.9128 1.8068 C 0 0 0 0 0 0 -0.6900 1.5582 1.7277 O 0 0 0 0 0 0 -0.5718 0.9306 2.9947 C 0 0 0 0 0 0 1.4845 3.4554 1.3122 O 0 0 0 0 0 0 1.6784 2.3337 0.4615 C 0 0 0 0 0 0 0.9846 6.1241 1.5894 N 0 0 0 0 0 0 1.9007 5.7510 1.3779 H 0 0 0 0 0 0 0.8678 7.4717 1.6940 C 0 0 0 0 0 0 2.2601 8.3623 1.4547 S 0 0 0 0 0 0 -0.3980 7.9549 1.9882 N 0 0 0 0 0 0 -1.5065 7.1744 2.1744 C 0 0 0 0 0 0 -2.6283 7.6180 2.4378 O 0 0 0 0 0 0 -0.6051 9.3646 2.1156 C 0 0 0 0 0 0 -0.9671 10.1353 0.9865 C 0 0 0 0 0 0 -1.1782 11.5215 1.1157 C 0 0 0 0 0 0 -1.0323 12.1440 2.3706 C 0 0 0 0 0 0 -0.6756 11.3802 3.4987 C 0 0 0 0 0 0 -0.4635 9.9936 3.3741 C 0 0 0 0 0 0 -4.5813 3.4637 3.4362 H 0 0 0 0 0 0 -4.8802 3.5463 1.6824 H 0 0 0 0 0 0 -5.1836 2.0572 2.5683 H 0 0 0 0 0 0 -3.3803 5.1978 2.4366 H 0 0 0 0 0 0 -0.3531 -0.1281 2.8571 H 0 0 0 0 0 0 -1.4927 1.0078 3.5737 H 0 0 0 0 0 0 0.2420 1.3679 3.5750 H 0 0 0 0 0 0 2.6409 2.4279 -0.0410 H 0 0 0 0 0 0 1.7019 1.4061 1.0335 H 0 0 0 0 0 0 0.9106 2.2614 -0.3107 H 0 0 0 0 0 0 -1.0804 9.6680 0.0192 H 0 0 0 0 0 0 -1.4513 12.1080 0.2507 H 0 0 0 0 0 0 -1.1934 13.2081 2.4677 H 0 0 0 0 0 0 -0.5633 11.8583 4.4608 H 0 0 0 0 0 0 -0.1889 9.4173 4.2455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00090765 > 27.5179 > 9.1209e-05 > 1 > ZINC00090765-58 $$$$ ZINC00090974 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.3230 -4.2380 -2.1753 C 0 0 0 0 0 0 -0.0377 -2.8477 -2.1886 O 0 0 0 0 0 0 -0.1620 -2.1387 -1.0113 C 0 0 0 0 0 0 -0.5442 -2.7209 0.2197 C 0 0 0 0 0 0 -0.6700 -1.9252 1.3718 C 0 0 0 0 0 0 -0.4039 -0.5396 1.3251 C 0 0 0 0 0 0 0.0043 0.0553 0.1048 C 0 0 0 0 0 0 0.1004 -0.7508 -1.0621 C 0 0 0 0 0 0 0.4379 -0.1999 -2.2708 O 0 0 0 0 0 0 -0.6805 0.3285 -2.9639 C 0 0 0 0 0 0 0.2848 1.4050 0.0870 O 0 0 0 0 0 0 1.4915 1.8028 -0.5499 C 0 0 0 0 0 0 -0.5692 0.2772 2.5750 C 0 0 0 0 0 0 -1.2919 1.2715 2.5899 O 0 0 0 0 0 0 0.1603 -0.1811 3.6064 N 0 0 0 0 0 0 0.2141 0.2829 4.9412 C 0 0 0 0 0 0 1.3384 -0.1401 5.6826 C 0 0 0 0 0 0 1.4710 0.2566 7.0269 C 0 0 0 0 0 0 0.4711 1.0567 7.6009 C 0 0 0 0 0 0 -0.6228 1.4229 6.7988 C 0 0 0 0 0 0 -0.7490 1.0367 5.5134 N 0 0 0 0 0 0 0.5844 1.5691 9.2443 Cl 0 0 0 0 0 0 0.3504 -4.7771 -1.5078 H 0 0 0 0 0 0 -1.3561 -4.4305 -1.8827 H 0 0 0 0 0 0 -0.1847 -4.6419 -3.1782 H 0 0 0 0 0 0 -0.7646 -3.7740 0.3024 H 0 0 0 0 0 0 -0.9961 -2.3840 2.2945 H 0 0 0 0 0 0 -0.3553 0.7528 -3.9134 H 0 0 0 0 0 0 -1.4156 -0.4490 -3.1771 H 0 0 0 0 0 0 -1.1657 1.1200 -2.3906 H 0 0 0 0 0 0 1.8785 2.6939 -0.0562 H 0 0 0 0 0 0 2.2643 1.0341 -0.4977 H 0 0 0 0 0 0 1.3168 2.0604 -1.5943 H 0 0 0 0 0 0 0.7747 -0.9410 3.3750 H 0 0 0 0 0 0 2.1084 -0.7519 5.2368 H 0 0 0 0 0 0 2.3278 -0.0490 7.6091 H 0 0 0 0 0 0 -1.4194 2.0334 7.1978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC00090974 > 8.51821 > 0.000135914 > 1 > ZINC00090974-59 $$$$ ZINC00092980 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.6236 2.0982 -0.1475 C 0 0 0 0 0 0 2.3536 1.3790 -0.0401 N 0 0 0 0 0 0 1.1320 2.0996 -0.1216 C 0 0 0 0 0 0 -0.0322 1.4173 -0.0206 C 0 0 0 0 0 0 -0.0768 -0.0321 0.1737 C 0 0 0 0 0 0 -1.1235 -0.6680 0.2710 O 0 0 0 0 0 0 1.1413 -0.6015 0.2358 N 0 0 0 0 0 0 1.1673 -1.5980 0.3691 H 0 0 0 0 0 0 2.3457 0.0208 0.1402 C 0 0 0 0 0 0 3.3777 -0.6427 0.2170 O 0 0 0 0 0 0 -1.0668 2.3429 -0.1290 N 0 0 0 0 0 0 -0.4389 3.5356 -0.2803 C 0 0 0 0 0 0 0.8947 3.4582 -0.2900 N 0 0 0 0 0 0 -1.3229 5.1063 -0.4437 S 0 0 0 0 0 0 -2.5006 2.0894 -0.0777 C 0 0 0 0 0 0 -3.0074 2.0124 1.3701 C 0 0 0 0 0 0 -4.5092 1.7105 1.4529 C 0 0 0 0 0 0 -4.9889 1.6306 2.8886 C 0 0 0 0 0 0 -4.9120 0.4105 3.5921 C 0 0 0 0 0 0 -5.3511 0.3360 4.9283 C 0 0 0 0 0 0 -5.8671 1.4811 5.5656 C 0 0 0 0 0 0 -5.9426 2.7013 4.8664 C 0 0 0 0 0 0 -5.5036 2.7767 3.5301 C 0 0 0 0 0 0 4.2088 1.7156 -0.9848 H 0 0 0 0 0 0 3.4854 3.1681 -0.3034 H 0 0 0 0 0 0 4.2111 1.9696 0.7625 H 0 0 0 0 0 0 -0.2171 5.8510 -0.5276 H 0 0 0 0 0 0 -3.0269 2.8723 -0.6240 H 0 0 0 0 0 0 -2.7146 1.1624 -0.6100 H 0 0 0 0 0 0 -2.4581 1.2394 1.9095 H 0 0 0 0 0 0 -2.7975 2.9528 1.8818 H 0 0 0 0 0 0 -5.0785 2.4776 0.9261 H 0 0 0 0 0 0 -4.7303 0.7666 0.9523 H 0 0 0 0 0 0 -4.5137 -0.4711 3.1102 H 0 0 0 0 0 0 -5.2912 -0.5999 5.4646 H 0 0 0 0 0 0 -6.2036 1.4236 6.5906 H 0 0 0 0 0 0 -6.3368 3.5802 5.3555 H 0 0 0 0 0 0 -5.5621 3.7173 3.0016 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 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00092980 > -29.3445 > 9.22147e-05 > 1 > ZINC00092980-60 $$$$ ZINC00092980 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7406 2.0484 -0.0369 C 0 0 0 0 0 0 2.4509 1.3505 -0.0027 N 0 0 0 0 0 0 1.2295 2.0721 -0.0548 C 0 0 0 0 0 0 0.0409 1.4336 -0.0257 C 0 0 0 0 0 0 0.0045 -0.0575 0.0724 C 0 0 0 0 0 0 -1.0450 -0.6888 0.1116 O 0 0 0 0 0 0 1.2206 -0.6308 0.1152 N 0 0 0 0 0 0 1.2382 -1.6371 0.1812 H 0 0 0 0 0 0 2.4275 -0.0153 0.0832 C 0 0 0 0 0 0 3.4536 -0.6801 0.1312 O 0 0 0 0 0 0 -0.9574 2.3739 -0.0844 N 0 0 0 0 0 0 -0.3628 3.5868 -0.1386 C 0 0 0 0 0 0 -1.1764 5.2030 -0.1987 S 0 0 0 0 0 0 -2.4147 2.1626 -0.0728 C 0 0 0 0 0 0 -2.9558 2.0640 1.3600 C 0 0 0 0 0 0 -4.4683 1.8097 1.4075 C 0 0 0 0 0 0 -4.9678 1.7126 2.8345 C 0 0 0 0 0 0 -4.9596 0.4704 3.5033 C 0 0 0 0 0 0 -5.4159 0.3804 4.8327 C 0 0 0 0 0 0 -5.8806 1.5312 5.4979 C 0 0 0 0 0 0 -5.8896 2.7726 4.8332 C 0 0 0 0 0 0 -5.4337 2.8640 3.5037 C 0 0 0 0 0 0 4.3388 1.7069 -0.8845 H 0 0 0 0 0 0 3.6423 3.1298 -0.1221 H 0 0 0 0 0 0 4.3118 1.8409 0.8705 H 0 0 0 0 0 0 -2.4246 4.7666 0.0001 H 0 0 0 0 0 0 -2.9020 2.9705 -0.6202 H 0 0 0 0 0 0 -2.6358 1.2496 -0.6283 H 0 0 0 0 0 0 -2.4489 1.2560 1.8899 H 0 0 0 0 0 0 -2.7314 2.9804 1.9078 H 0 0 0 0 0 0 -5.0073 2.6068 0.8934 H 0 0 0 0 0 0 -4.7146 0.8855 0.8820 H 0 0 0 0 0 0 -4.6081 -0.4194 3.0009 H 0 0 0 0 0 0 -5.4144 -0.5725 5.3425 H 0 0 0 0 0 0 -6.2348 1.4608 6.5166 H 0 0 0 0 0 0 -6.2514 3.6537 5.3438 H 0 0 0 0 0 0 -5.4490 3.8212 3.0030 H 0 0 0 0 0 0 0.9724 3.4155 -0.1270 N 0 3 0 0 0 0 1.6451 4.1718 -0.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00092980 > -10.828 > 0.000128882 > 1 > ZINC00092980-61 $$$$ ZINC00094639 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.7155 0.2883 -6.5266 C 0 0 0 0 0 0 -0.8384 -0.0567 -5.0567 C 0 0 0 0 0 0 0.1197 -0.8935 -4.4446 C 0 0 0 0 0 0 0.0044 -1.2161 -3.0776 C 0 0 0 0 0 0 -1.0722 -0.7029 -2.3296 C 0 0 0 0 0 0 -2.0336 0.1300 -2.9339 C 0 0 0 0 0 0 -1.9159 0.4527 -4.3004 C 0 0 0 0 0 0 -1.1914 -1.0815 -0.5828 S 0 0 0 0 0 0 -0.5813 -2.3928 -0.3229 O 0 0 0 0 0 0 -2.5322 -0.7390 -0.0851 O 0 0 0 0 0 0 -0.1165 0.0530 0.1312 N 0 0 0 0 0 0 -0.0187 1.3643 -0.1351 C 0 0 0 0 0 0 -1.1622 2.1868 -0.2094 C 0 0 0 0 0 0 -1.0418 3.5648 -0.5121 C 0 0 0 0 0 0 0.2478 4.0980 -0.7269 C 0 0 0 0 0 0 1.3900 3.2795 -0.6391 C 0 0 0 0 0 0 1.2678 1.9018 -0.3411 C 0 0 0 0 0 0 2.3343 1.0292 -0.2484 O 0 0 0 0 0 0 3.6424 1.5468 -0.4448 C 0 0 0 0 0 0 0.4480 5.7718 -1.1027 Cl 0 0 0 0 0 0 -2.1165 4.4244 -0.6127 O 0 0 0 0 0 0 -3.4191 3.9078 -0.3800 C 0 0 0 0 0 0 -1.2659 -0.4339 -7.1301 H 0 0 0 0 0 0 -1.1175 1.2817 -6.7288 H 0 0 0 0 0 0 0.3273 0.2779 -6.8453 H 0 0 0 0 0 0 0.9446 -1.2910 -5.0187 H 0 0 0 0 0 0 0.7328 -1.8528 -2.5967 H 0 0 0 0 0 0 -2.8525 0.5171 -2.3451 H 0 0 0 0 0 0 -2.6550 1.0911 -4.7636 H 0 0 0 0 0 0 0.7868 -0.3622 0.3063 H 0 0 0 0 0 0 -2.1277 1.7424 -0.0256 H 0 0 0 0 0 0 2.3505 3.7389 -0.8102 H 0 0 0 0 0 0 4.3687 0.7419 -0.3316 H 0 0 0 0 0 0 3.7620 1.9590 -1.4476 H 0 0 0 0 0 0 3.8836 2.3134 0.2929 H 0 0 0 0 0 0 -3.6744 3.1287 -1.0997 H 0 0 0 0 0 0 -3.5172 3.5121 0.6319 H 0 0 0 0 0 0 -4.1487 4.7098 -0.4912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 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 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00094639 > -11.3459 > 0.000123871 > 1 > ZINC00094639-62 $$$$ ZINC00095110 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1535 3.0948 1.7722 C 0 0 0 0 0 0 -2.8070 2.4400 2.0943 C 0 0 0 0 0 0 -2.3626 2.2903 3.4416 C 0 0 0 0 0 0 -1.1074 1.6655 3.6627 C 0 0 0 0 0 0 -0.3459 1.1820 2.6627 N 0 0 0 0 0 0 -0.7641 1.3262 1.3907 C 0 0 0 0 0 0 -1.9820 1.9527 1.0451 C 0 0 0 0 0 0 -2.3653 2.0971 -0.3693 N 0 3 0 0 0 0 -2.5142 1.0735 -1.0265 O 0 0 0 0 0 0 -2.5148 3.2320 -0.8064 O 0 5 0 0 0 0 0.1914 0.7795 0.3441 C 0 0 0 0 0 0 -0.4451 1.4755 5.2507 Cl 0 0 0 0 0 0 -3.1684 2.8429 4.5867 C 0 0 0 0 0 0 -3.5376 4.0146 4.5841 O 0 0 0 0 0 0 -3.5114 1.9822 5.5513 N 0 0 0 0 0 0 -4.2927 2.3468 6.7219 C 0 0 0 0 0 0 -4.2965 1.2322 7.7517 C 0 0 0 0 0 0 -5.5152 0.7640 8.2868 C 0 0 0 0 0 0 -5.5182 -0.2744 9.2386 C 0 0 0 0 0 0 -4.3033 -0.8475 9.6612 C 0 0 0 0 0 0 -3.0842 -0.3802 9.1337 C 0 0 0 0 0 0 -3.0802 0.6578 8.1819 C 0 0 0 0 0 0 -4.0441 4.1797 1.7495 H 0 0 0 0 0 0 -4.5583 2.7766 0.8122 H 0 0 0 0 0 0 -4.9148 2.8461 2.5114 H 0 0 0 0 0 0 -0.2339 -0.1036 -0.1330 H 0 0 0 0 0 0 1.1461 0.4941 0.7878 H 0 0 0 0 0 0 0.3921 1.5263 -0.4243 H 0 0 0 0 0 0 -3.2078 1.0225 5.4969 H 0 0 0 0 0 0 -3.8779 3.2457 7.1824 H 0 0 0 0 0 0 -5.3111 2.5889 6.4134 H 0 0 0 0 0 0 -6.4534 1.1965 7.9700 H 0 0 0 0 0 0 -6.4533 -0.6313 9.6460 H 0 0 0 0 0 0 -4.3061 -1.6429 10.3925 H 0 0 0 0 0 0 -2.1513 -0.8159 9.4617 H 0 0 0 0 0 0 -2.1387 1.0160 7.7898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00095110 > -0.774096 > 0.000100626 > 1 > ZINC00095110-63 $$$$ ZINC00097662 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.6785 0.0741 -2.1950 C 0 0 0 0 0 0 9.3136 0.5089 -1.7030 C 0 0 0 0 0 0 9.1106 0.7991 -0.3403 C 0 0 0 0 0 0 7.8427 1.2059 0.1164 C 0 0 0 0 0 0 6.7580 1.3297 -0.7872 C 0 0 0 0 0 0 6.9697 1.0392 -2.1536 C 0 0 0 0 0 0 8.2413 0.6316 -2.6076 C 0 0 0 0 0 0 5.8244 1.1671 -3.1396 C 0 0 0 0 0 0 5.4899 1.7206 -0.4160 O 0 0 0 0 0 0 5.2529 2.0486 0.9531 C 0 0 0 0 0 0 3.7930 2.4701 1.1265 C 0 0 0 0 0 0 3.4344 3.0275 2.1626 O 0 0 0 0 0 0 2.9803 2.1950 0.0955 N 0 0 0 0 0 0 1.6187 2.5646 -0.0409 C 0 0 0 0 0 0 1.2322 3.3571 -1.1518 C 0 0 0 0 0 0 -0.1236 3.7196 -1.3240 C 0 0 0 0 0 0 -1.1035 3.2898 -0.4076 C 0 0 0 0 0 0 -0.7181 2.4821 0.6763 C 0 0 0 0 0 0 0.6207 2.1126 0.8586 C 0 0 0 0 0 0 0.8626 1.3083 1.9008 N 0 0 0 0 0 0 -0.6455 1.1130 2.6209 S 0 0 0 0 0 0 -1.5965 2.0228 1.5705 N 0 0 0 0 0 0 2.2637 3.8427 -2.1562 C 0 0 0 0 0 0 10.5876 -0.6128 -3.0369 H 0 0 0 0 0 0 11.2549 0.9409 -2.5189 H 0 0 0 0 0 0 11.2347 -0.4337 -1.4065 H 0 0 0 0 0 0 9.9265 0.7117 0.3625 H 0 0 0 0 0 0 7.7317 1.4169 1.1686 H 0 0 0 0 0 0 8.3963 0.4126 -3.6542 H 0 0 0 0 0 0 5.0156 0.4894 -2.8656 H 0 0 0 0 0 0 5.4368 2.1860 -3.1351 H 0 0 0 0 0 0 6.1397 0.9277 -4.1552 H 0 0 0 0 0 0 5.8944 2.8725 1.2695 H 0 0 0 0 0 0 5.4440 1.1892 1.5971 H 0 0 0 0 0 0 3.4548 1.8397 -0.7204 H 0 0 0 0 0 0 -0.4214 4.3341 -2.1610 H 0 0 0 0 0 0 -2.1381 3.5707 -0.5419 H 0 0 0 0 0 0 2.7232 2.9982 -2.6698 H 0 0 0 0 0 0 1.8143 4.4912 -2.9085 H 0 0 0 0 0 0 3.0466 4.4098 -1.6513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00097662 > 1.61052 > 7.93794e-05 > 1 > ZINC00097662-64 $$$$ ZINC00100217 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1509 1.6406 0.0338 C 0 0 0 0 0 0 -0.6908 2.0446 1.1037 O 0 0 0 0 0 0 -1.9108 1.4175 1.2565 C 0 0 0 0 0 0 -2.3475 0.3343 0.4546 C 0 0 0 0 0 0 -3.6134 -0.2584 0.6679 C 0 0 0 0 0 0 -4.4638 0.2255 1.6863 C 0 0 0 0 0 0 -4.0247 1.3042 2.4895 C 0 0 0 0 0 0 -2.7637 1.8903 2.2765 C 0 0 0 0 0 0 -2.2739 3.2053 3.2837 Cl 0 0 0 0 0 0 -5.6908 -0.3944 1.8316 O 0 0 0 0 0 0 -6.5700 0.0816 2.8405 C 0 0 0 0 0 0 -4.0672 -1.2886 -0.0731 N 0 0 0 0 0 0 -3.5158 -1.6974 -1.3504 C 0 0 1 0 0 0 -2.4641 -1.9517 -1.2103 H 0 0 0 0 0 0 -4.2729 -2.8616 -1.9048 C 0 0 0 0 0 0 -4.5440 -4.1178 -1.3329 C 0 0 0 0 0 0 -5.2899 -5.0474 -2.0936 C 0 0 0 0 0 0 -5.7474 -4.7133 -3.3924 C 0 0 0 0 0 0 -5.4668 -3.4433 -3.9460 C 0 0 0 0 0 0 -4.7239 -2.5395 -3.1665 C 0 0 0 0 0 0 -4.2990 -1.1734 -3.4541 C 0 0 0 0 0 0 -4.5067 -0.5417 -4.4883 O 0 0 0 0 0 0 -3.6278 -0.7117 -2.3545 O 0 0 0 0 0 0 0.4664 0.6024 0.1450 H 0 0 0 0 0 0 1.0490 2.2582 0.0312 H 0 0 0 0 0 0 -0.3398 1.7697 -0.9320 H 0 0 0 0 0 0 -1.7150 -0.0469 -0.3294 H 0 0 0 0 0 0 -4.6369 1.7074 3.2801 H 0 0 0 0 0 0 -6.8417 1.1249 2.6736 H 0 0 0 0 0 0 -7.4890 -0.5041 2.8223 H 0 0 0 0 0 0 -6.1322 -0.0244 3.8340 H 0 0 0 0 0 0 -5.0423 -1.5126 0.0866 H 0 0 0 0 0 0 -4.1904 -4.3619 -0.3413 H 0 0 0 0 0 0 -5.5129 -6.0209 -1.6811 H 0 0 0 0 0 0 -6.3169 -5.4328 -3.9631 H 0 0 0 0 0 0 -5.8120 -3.1682 -4.9327 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 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > ZINC00100217 > 13_R_23_12_15_14 > 21.0251 > 0.000107706 > 1 > 13_R_23_12_15_14 > 13_R_23_12_15_14 > ZINC00100217-65 $$$$ ZINC00100218 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.6199 1.3677 -2.2650 C 0 0 0 0 0 0 4.4612 -0.0413 -2.3406 O 0 0 0 0 0 0 3.3815 -0.6189 -1.7039 C 0 0 0 0 0 0 2.4566 0.1011 -0.9081 C 0 0 0 0 0 0 1.3711 -0.5582 -0.2867 C 0 0 0 0 0 0 1.1925 -1.9492 -0.4539 C 0 0 0 0 0 0 2.1194 -2.6679 -1.2449 C 0 0 0 0 0 0 3.1999 -2.0096 -1.8601 C 0 0 0 0 0 0 4.3038 -2.9318 -2.8164 Cl 0 0 0 0 0 0 0.1042 -2.5258 0.1737 O 0 0 0 0 0 0 -0.1049 -3.9212 0.0111 C 0 0 0 0 0 0 0.4685 0.0894 0.4763 N 0 0 0 0 0 0 0.2762 1.5265 0.4935 C 0 0 2 0 0 0 1.2152 2.0000 0.7843 H 0 0 0 0 0 0 -0.8209 1.9019 1.4377 C 0 0 0 0 0 0 -0.9752 1.6098 2.8050 C 0 0 0 0 0 0 -2.1248 2.1025 3.4643 C 0 0 0 0 0 0 -3.0881 2.8659 2.7592 C 0 0 0 0 0 0 -2.9148 3.1440 1.3841 C 0 0 0 0 0 0 -1.7627 2.6408 0.7550 C 0 0 0 0 0 0 -1.3232 2.7462 -0.6325 C 0 0 0 0 0 0 -1.8987 3.3400 -1.5424 O 0 0 0 0 0 0 -0.1483 2.0537 -0.7452 O 0 0 0 0 0 0 4.7879 1.6954 -1.2383 H 0 0 0 0 0 0 5.4908 1.6624 -2.8504 H 0 0 0 0 0 0 3.7551 1.8903 -2.6763 H 0 0 0 0 0 0 2.5735 1.1630 -0.7713 H 0 0 0 0 0 0 2.0266 -3.7307 -1.4008 H 0 0 0 0 0 0 0.7308 -4.4991 0.4081 H 0 0 0 0 0 0 -0.9990 -4.2172 0.5597 H 0 0 0 0 0 0 -0.2607 -4.1823 -1.0366 H 0 0 0 0 0 0 -0.3345 -0.4734 0.7315 H 0 0 0 0 0 0 -0.2343 1.0265 3.3329 H 0 0 0 0 0 0 -2.2703 1.8952 4.5147 H 0 0 0 0 0 0 -3.9627 3.2361 3.2748 H 0 0 0 0 0 0 -3.6413 3.7197 0.8281 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 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 23 1 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > ZINC00100218 > 13_S_23_12_15_14 > 21.0251 > 0.000119282 > 1 > 13_S_23_12_15_14 > 13_S_23_12_15_14 > ZINC00100218-66 $$$$ ZINC00101206 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.9312 -0.5618 -7.4109 C 0 0 0 0 0 0 4.8439 -0.6891 -6.3340 C 0 0 0 0 0 0 5.3695 -1.1733 -4.9671 C 0 0 1 0 0 0 5.9587 -2.0747 -5.1437 H 0 0 0 0 0 0 6.2944 -0.1492 -4.2882 C 0 0 0 0 0 0 4.2196 -1.5591 -4.0454 C 0 0 0 0 0 0 4.0870 -2.8900 -3.5973 C 0 0 0 0 0 0 3.0268 -3.2521 -2.7448 C 0 0 0 0 0 0 2.0879 -2.2862 -2.3232 C 0 0 0 0 0 0 2.2114 -0.9591 -2.7829 C 0 0 0 0 0 0 3.2724 -0.5967 -3.6347 C 0 0 0 0 0 0 1.0718 -2.6001 -1.5007 N 0 0 0 0 0 0 1.0046 -3.7896 -0.2561 S 0 0 0 0 0 0 1.0399 -5.0943 -0.9326 O 0 0 0 0 0 0 -0.1332 -3.3847 0.5809 O 0 0 0 0 0 0 2.5264 -3.5294 0.6547 C 0 0 0 0 0 0 2.6343 -2.4190 1.5146 C 0 0 0 0 0 0 3.8353 -2.1970 2.2194 C 0 0 0 0 0 0 4.9195 -3.0840 2.0611 C 0 0 0 0 0 0 4.8056 -4.1956 1.2015 C 0 0 0 0 0 0 3.6060 -4.4211 0.4957 C 0 0 0 0 0 0 6.3881 -2.8087 2.9207 Cl 0 0 0 0 0 0 6.6592 0.2095 -7.1606 H 0 0 0 0 0 0 6.4675 -1.5016 -7.5455 H 0 0 0 0 0 0 5.4914 -0.2932 -8.3717 H 0 0 0 0 0 0 4.1007 -1.4026 -6.6937 H 0 0 0 0 0 0 4.3196 0.2609 -6.2258 H 0 0 0 0 0 0 6.6487 -0.5253 -3.3279 H 0 0 0 0 0 0 7.1746 0.0615 -4.8948 H 0 0 0 0 0 0 5.7843 0.7964 -4.1050 H 0 0 0 0 0 0 4.7939 -3.6450 -3.9093 H 0 0 0 0 0 0 2.9383 -4.2823 -2.4332 H 0 0 0 0 0 0 1.5009 -0.2033 -2.4817 H 0 0 0 0 0 0 3.3557 0.4257 -3.9728 H 0 0 0 0 0 0 0.3308 -1.9236 -1.4244 H 0 0 0 0 0 0 1.7953 -1.7476 1.6262 H 0 0 0 0 0 0 3.9272 -1.3478 2.8809 H 0 0 0 0 0 0 5.6389 -4.8732 1.0847 H 0 0 0 0 0 0 3.5081 -5.2696 -0.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00101206 > 3_R_6_2_5_4 > -13.1177 > 7.02649e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00101206-67 $$$$ ZINC00101922 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.5100 -3.3190 3.1943 C 0 0 0 0 0 0 9.3380 -2.7804 1.8926 O 0 0 0 0 0 0 8.2112 -2.0274 1.6352 C 0 0 0 0 0 0 7.2255 -1.7249 2.6193 C 0 0 0 0 0 0 6.0830 -0.9610 2.2948 C 0 0 0 0 0 0 5.9440 -0.5038 0.9745 C 0 0 0 0 0 0 6.8916 -0.7882 0.0152 C 0 0 0 0 0 0 8.0427 -1.5452 0.3108 C 0 0 0 0 0 0 8.9580 -1.8364 -0.6673 O 0 0 0 0 0 0 10.1352 -1.0494 -0.5973 C 0 0 0 0 0 0 6.4398 -0.1765 -1.2356 C 0 0 0 0 0 0 7.0207 -0.1752 -2.3193 O 0 0 0 0 0 0 5.2323 0.4193 -0.9904 O 0 0 0 0 0 0 4.8523 0.3113 0.3618 C 0 0 1 0 0 0 4.8136 1.3072 0.8067 H 0 0 0 0 0 0 3.5655 -0.3338 0.5503 N 0 0 0 0 0 0 2.3829 0.2068 0.1950 C 0 0 0 0 0 0 1.2261 -0.5947 0.2953 C 0 0 0 0 0 0 -0.0345 -0.0776 -0.0612 C 0 0 0 0 0 0 -0.1484 1.2466 -0.5221 C 0 0 0 0 0 0 0.9995 2.0532 -0.6266 C 0 0 0 0 0 0 2.2608 1.5379 -0.2696 C 0 0 0 0 0 0 -1.6917 1.8796 -0.9578 Cl 0 0 0 0 0 0 10.4315 -3.9004 3.2226 H 0 0 0 0 0 0 9.5949 -2.5312 3.9438 H 0 0 0 0 0 0 8.6908 -3.9881 3.4610 H 0 0 0 0 0 0 7.3223 -2.0732 3.6357 H 0 0 0 0 0 0 5.3343 -0.7331 3.0399 H 0 0 0 0 0 0 10.7820 -1.2882 -1.4413 H 0 0 0 0 0 0 9.8989 0.0145 -0.6477 H 0 0 0 0 0 0 10.6967 -1.2394 0.3178 H 0 0 0 0 0 0 3.6022 -1.3368 0.6655 H 0 0 0 0 0 0 1.2909 -1.6136 0.6481 H 0 0 0 0 0 0 -0.9161 -0.6963 0.0182 H 0 0 0 0 0 0 0.9117 3.0685 -0.9838 H 0 0 0 0 0 0 3.1215 2.1814 -0.3690 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00101922 > 14_R_13_16_6_15 > 19.7707 > 0.00010535 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC00101922-68 $$$$ ZINC00101926 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.8304 3.4002 2.4508 C 0 0 0 0 0 0 1.6160 2.8177 2.0034 O 0 0 0 0 0 0 0.5551 3.6498 1.7119 C 0 0 0 0 0 0 0.6317 5.0719 1.7703 C 0 0 0 0 0 0 -0.4922 5.8744 1.4754 C 0 0 0 0 0 0 -1.6904 5.2333 1.1216 C 0 0 0 0 0 0 -1.7737 3.8595 1.0534 C 0 0 0 0 0 0 -0.6684 3.0338 1.3396 C 0 0 0 0 0 0 -0.7834 1.6688 1.2877 O 0 0 0 0 0 0 -0.2109 1.0933 0.1253 C 0 0 0 0 0 0 -3.1370 3.5278 0.6361 C 0 0 0 0 0 0 -3.6093 2.4082 0.4472 O 0 0 0 0 0 0 -3.8111 4.7052 0.4567 O 0 0 0 0 0 0 -3.0182 5.8246 0.7770 C 0 0 2 0 0 0 -3.4502 6.3380 1.6379 H 0 0 0 0 0 0 -2.8891 6.7729 -0.3149 N 0 0 0 0 0 0 -3.8946 7.5409 -0.7797 C 0 0 0 0 0 0 -3.6649 8.3106 -1.9397 C 0 0 0 0 0 0 -4.6815 9.1314 -2.4655 C 0 0 0 0 0 0 -5.9378 9.1886 -1.8351 C 0 0 0 0 0 0 -6.1768 8.4241 -0.6787 C 0 0 0 0 0 0 -5.1609 7.6034 -0.1510 C 0 0 0 0 0 0 -7.1818 10.1938 -2.4788 Cl 0 0 0 0 0 0 3.5481 2.6094 2.6685 H 0 0 0 0 0 0 3.2700 4.0420 1.6864 H 0 0 0 0 0 0 2.6845 3.9735 3.3673 H 0 0 0 0 0 0 1.5460 5.5734 2.0465 H 0 0 0 0 0 0 -0.4366 6.9524 1.5260 H 0 0 0 0 0 0 -0.3996 0.0199 0.1213 H 0 0 0 0 0 0 0.8684 1.2427 0.0879 H 0 0 0 0 0 0 -0.6535 1.5138 -0.7788 H 0 0 0 0 0 0 -2.0994 6.6197 -0.9256 H 0 0 0 0 0 0 -2.7072 8.2828 -2.4384 H 0 0 0 0 0 0 -4.4990 9.7184 -3.3534 H 0 0 0 0 0 0 -7.1425 8.4659 -0.1972 H 0 0 0 0 0 0 -5.3805 7.0246 0.7332 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00101926 > 14_S_13_16_6_15 > 19.7937 > 6.8133e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC00101926-69 $$$$ ZINC00102783 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.3776 5.6416 -0.4553 C 0 0 0 0 0 0 3.0786 5.1083 -0.6656 O 0 0 0 0 0 0 2.8366 3.8069 -0.2835 C 0 0 0 0 0 0 3.8059 2.9551 0.2967 C 0 0 0 0 0 0 3.4733 1.6352 0.6543 C 0 0 0 0 0 0 2.1647 1.1386 0.4418 C 0 0 0 0 0 0 1.1926 1.9862 -0.1323 C 0 0 0 0 0 0 1.5353 3.3116 -0.4937 C 0 0 0 0 0 0 -0.0925 1.4091 -0.3126 N 0 0 0 0 0 0 -1.2319 1.9389 -0.7822 C 0 0 0 0 0 0 -1.4007 3.1202 -1.0725 O 0 0 0 0 0 0 -2.3859 0.9790 -0.8484 C 0 0 0 0 0 0 -2.1944 -0.3775 -1.1956 C 0 0 0 0 0 0 -3.2961 -1.2513 -1.2656 C 0 0 0 0 0 0 -4.6010 -0.7858 -1.0070 C 0 0 0 0 0 0 -4.8111 0.5794 -0.6858 C 0 0 0 0 0 0 -3.6967 1.4447 -0.6062 C 0 0 0 0 0 0 -6.1537 1.1241 -0.4241 N 0 3 0 0 0 0 -6.2798 1.8688 0.5428 O 0 0 0 0 0 0 -7.0604 0.8503 -1.2026 O 0 5 0 0 0 0 -5.8930 -1.9341 -1.0651 Cl 0 0 0 0 0 0 1.7656 -0.1450 0.7613 O 0 0 0 0 0 0 2.7140 -1.0110 1.3687 C 0 0 0 0 0 0 4.4022 6.6745 -0.8027 H 0 0 0 0 0 0 4.6413 5.6439 0.6031 H 0 0 0 0 0 0 5.1317 5.0876 -1.0160 H 0 0 0 0 0 0 4.8157 3.2901 0.4767 H 0 0 0 0 0 0 4.2467 1.0229 1.0907 H 0 0 0 0 0 0 0.8154 3.9800 -0.9401 H 0 0 0 0 0 0 -0.1415 0.4424 -0.0309 H 0 0 0 0 0 0 -1.2076 -0.7585 -1.4191 H 0 0 0 0 0 0 -3.1430 -2.2903 -1.5200 H 0 0 0 0 0 0 -3.8563 2.4862 -0.3604 H 0 0 0 0 0 0 2.2449 -1.9739 1.5707 H 0 0 0 0 0 0 3.5666 -1.1920 0.7127 H 0 0 0 0 0 0 3.0674 -0.6116 2.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00102783 > 15.6724 > 9.05679e-05 > 1 > ZINC00102783-70 $$$$ ZINC00102798 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.9363 5.3835 0.0806 C 0 0 0 0 0 0 -4.8238 3.9710 0.1797 O 0 0 0 0 0 0 -3.5616 3.4202 0.2192 C 0 0 0 0 0 0 -2.3634 4.1701 0.1603 C 0 0 0 0 0 0 -1.1154 3.5227 0.2069 C 0 0 0 0 0 0 -1.0455 2.1141 0.3147 C 0 0 0 0 0 0 -2.2328 1.3528 0.3721 C 0 0 0 0 0 0 -3.4828 2.0181 0.3239 C 0 0 0 0 0 0 -2.0914 -0.0187 0.4707 O 0 0 0 0 0 0 -3.2694 -0.8088 0.5541 C 0 0 0 0 0 0 0.1625 1.3712 0.3680 N 0 0 0 0 0 0 1.4413 1.7754 0.3349 C 0 0 0 0 0 0 1.8170 2.9448 0.3504 O 0 0 0 0 0 0 2.4502 0.6625 0.3783 C 0 0 0 0 0 0 2.2096 -0.5732 -0.2642 C 0 0 0 0 0 0 3.1832 -1.5896 -0.2289 C 0 0 0 0 0 0 4.4073 -1.3905 0.4405 C 0 0 0 0 0 0 4.6637 -0.1545 1.0869 C 0 0 0 0 0 0 3.6844 0.8631 1.0346 C 0 0 0 0 0 0 5.9219 0.1056 1.8061 N 0 3 0 0 0 0 6.4654 1.1892 1.6181 O 0 0 0 0 0 0 6.3322 -0.7405 2.5929 O 0 5 0 0 0 0 5.5670 -2.6728 0.3987 Cl 0 0 0 0 0 0 -5.9904 5.6601 0.0640 H 0 0 0 0 0 0 -4.4788 5.8812 0.9367 H 0 0 0 0 0 0 -4.4837 5.7560 -0.8394 H 0 0 0 0 0 0 -2.3707 5.2461 0.0788 H 0 0 0 0 0 0 -0.2286 4.1352 0.1578 H 0 0 0 0 0 0 -4.4124 1.4727 0.3651 H 0 0 0 0 0 0 -2.9934 -1.8598 0.6384 H 0 0 0 0 0 0 -3.8605 -0.5526 1.4345 H 0 0 0 0 0 0 -3.8859 -0.7015 -0.3395 H 0 0 0 0 0 0 0.0176 0.3757 0.4348 H 0 0 0 0 0 0 1.2897 -0.7478 -0.8046 H 0 0 0 0 0 0 2.9983 -2.5288 -0.7305 H 0 0 0 0 0 0 3.8863 1.8118 1.5140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00102798 > 14.002 > 0.000131031 > 1 > ZINC00102798-71 $$$$ ZINC00102994 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.8378 -1.2808 0.1925 C 0 0 0 0 0 0 7.6866 -0.4719 0.3832 O 0 0 0 0 0 0 6.4547 -1.0034 0.0701 C 0 0 0 0 0 0 6.2571 -2.3128 -0.4281 C 0 0 0 0 0 0 4.9616 -2.7752 -0.7247 C 0 0 0 0 0 0 3.8353 -1.9401 -0.5288 C 0 0 0 0 0 0 4.0268 -0.6339 -0.0285 C 0 0 0 0 0 0 5.3334 -0.1740 0.2649 C 0 0 0 0 0 0 2.8454 0.1374 0.1348 N 0 0 0 0 0 0 2.6643 1.3656 0.6457 C 0 0 0 0 0 0 3.5521 2.0883 1.0900 O 0 0 0 0 0 0 1.2295 1.8131 0.6558 C 0 0 0 0 0 0 0.2502 0.9716 1.2321 C 0 0 0 0 0 0 -1.0993 1.3706 1.2850 C 0 0 0 0 0 0 -1.4987 2.6220 0.7647 C 0 0 0 0 0 0 -0.5195 3.4618 0.1900 C 0 0 0 0 0 0 0.8326 3.0711 0.1320 C 0 0 0 0 0 0 1.9478 4.1521 -0.6304 Cl 0 0 0 0 0 0 -2.9123 3.0442 0.8178 N 0 3 0 0 0 0 -3.2074 4.1400 0.3528 O 0 0 0 0 0 0 -3.7257 2.2758 1.3208 O 0 5 0 0 0 0 2.5353 -2.3232 -0.7972 O 0 0 0 0 0 0 2.3134 -3.6266 -1.3171 C 0 0 0 0 0 0 8.9559 -1.5658 -0.8538 H 0 0 0 0 0 0 9.7246 -0.7172 0.4821 H 0 0 0 0 0 0 8.8013 -2.1784 0.8112 H 0 0 0 0 0 0 7.0855 -2.9842 -0.5933 H 0 0 0 0 0 0 4.8615 -3.7803 -1.1034 H 0 0 0 0 0 0 5.5114 0.8214 0.6413 H 0 0 0 0 0 0 2.0127 -0.3323 -0.1856 H 0 0 0 0 0 0 0.5344 0.0185 1.6565 H 0 0 0 0 0 0 -1.8312 0.7142 1.7354 H 0 0 0 0 0 0 -0.8044 4.4209 -0.2180 H 0 0 0 0 0 0 2.8156 -3.7648 -2.2757 H 0 0 0 0 0 0 2.6460 -4.3965 -0.6195 H 0 0 0 0 0 0 1.2458 -3.7717 -1.4819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00102994 > 13.05 > 5.3991e-05 > 1 > ZINC00102994-72 $$$$ ZINC00103002 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.5028 -2.9980 -0.5733 C 0 0 0 0 0 0 7.1894 -3.4132 -0.2264 O 0 0 0 0 0 0 6.1706 -2.4900 -0.3164 C 0 0 0 0 0 0 6.3454 -1.1494 -0.7329 C 0 0 0 0 0 0 5.2459 -0.2744 -0.7956 C 0 0 0 0 0 0 3.9524 -0.7269 -0.4453 C 0 0 0 0 0 0 3.7637 -2.0605 -0.0226 C 0 0 0 0 0 0 4.8802 -2.9309 0.0354 C 0 0 0 0 0 0 2.4755 -2.4340 0.3111 O 0 0 0 0 0 0 2.2579 -3.7672 0.7514 C 0 0 0 0 0 0 2.7855 0.0803 -0.4711 N 0 0 0 0 0 0 2.5980 1.3321 -0.9185 C 0 0 0 0 0 0 3.4667 2.0459 -1.4134 O 0 0 0 0 0 0 1.1827 1.8201 -0.7849 C 0 0 0 0 0 0 0.1298 1.0269 -1.2966 C 0 0 0 0 0 0 -1.2059 1.4656 -1.2145 C 0 0 0 0 0 0 -1.5178 2.7092 -0.6209 C 0 0 0 0 0 0 -0.4651 3.5006 -0.1109 C 0 0 0 0 0 0 0.8738 3.0701 -0.1878 C 0 0 0 0 0 0 2.0862 4.0925 0.5039 Cl 0 0 0 0 0 0 -2.9164 3.1731 -0.5328 N 0 3 0 0 0 0 -3.1341 4.2602 -0.0085 O 0 0 0 0 0 0 -3.7952 2.4463 -0.9849 O 0 5 0 0 0 0 9.1890 -3.8359 -0.4509 H 0 0 0 0 0 0 8.5577 -2.6769 -1.6143 H 0 0 0 0 0 0 8.8498 -2.1910 0.0734 H 0 0 0 0 0 0 7.3140 -0.7624 -1.0097 H 0 0 0 0 0 0 5.4274 0.7410 -1.1124 H 0 0 0 0 0 0 4.7777 -3.9572 0.3508 H 0 0 0 0 0 0 1.2010 -3.9032 0.9807 H 0 0 0 0 0 0 2.5223 -4.4907 -0.0211 H 0 0 0 0 0 0 2.8219 -3.9849 1.6595 H 0 0 0 0 0 0 1.9688 -0.3838 -0.1043 H 0 0 0 0 0 0 0.3445 0.0810 -1.7747 H 0 0 0 0 0 0 -1.9953 0.8460 -1.6172 H 0 0 0 0 0 0 -0.6824 4.4529 0.3514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00103002 > 11.1506 > 7.96603e-05 > 1 > ZINC00103002-73 $$$$ ZINC00103059 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.9862 0.6427 0.7347 C 0 0 0 0 0 0 3.8781 -0.2447 0.7588 O 0 0 0 0 0 0 2.6528 0.2280 0.3426 C 0 0 0 0 0 0 2.4237 1.5462 -0.1179 C 0 0 0 0 0 0 1.1385 1.9448 -0.5304 C 0 0 0 0 0 0 0.0540 1.0359 -0.4888 C 0 0 0 0 0 0 0.2762 -0.2781 -0.0235 C 0 0 0 0 0 0 1.5727 -0.6747 0.3838 C 0 0 0 0 0 0 -0.8626 -1.1261 -0.0197 N 0 0 0 0 0 0 -1.0363 -2.3527 0.4976 C 0 0 0 0 0 0 -0.1765 -3.0022 1.0863 O 0 0 0 0 0 0 -2.4250 -2.8967 0.3196 C 0 0 0 0 0 0 -3.5286 -2.1035 0.7154 C 0 0 0 0 0 0 -4.8559 -2.5768 0.5979 C 0 0 0 0 0 0 -5.0695 -3.8720 0.0761 C 0 0 0 0 0 0 -3.9804 -4.6712 -0.3199 C 0 0 0 0 0 0 -2.6599 -4.1953 -0.2027 C 0 0 0 0 0 0 -1.3820 -5.2232 -0.7526 Cl 0 0 0 0 0 0 -5.9967 -1.7335 1.0132 N 0 3 0 0 0 0 -5.7594 -0.5972 1.4102 O 0 0 0 0 0 0 -7.1256 -2.2061 0.9328 O 0 5 0 0 0 0 -1.2330 1.3517 -0.8794 O 0 0 0 0 0 0 -1.4946 2.6761 -1.3216 C 0 0 0 0 0 0 4.8232 1.5019 1.3866 H 0 0 0 0 0 0 5.8725 0.1201 1.0944 H 0 0 0 0 0 0 5.1969 0.9900 -0.2777 H 0 0 0 0 0 0 3.2201 2.2725 -0.1674 H 0 0 0 0 0 0 1.0136 2.9586 -0.8770 H 0 0 0 0 0 0 1.7733 -1.6765 0.7312 H 0 0 0 0 0 0 -1.6725 -0.7091 -0.4520 H 0 0 0 0 0 0 -3.3556 -1.1215 1.1339 H 0 0 0 0 0 0 -6.0742 -4.2577 -0.0231 H 0 0 0 0 0 0 -4.1565 -5.6587 -0.7220 H 0 0 0 0 0 0 -2.5501 2.7684 -1.5777 H 0 0 0 0 0 0 -1.2808 3.4073 -0.5407 H 0 0 0 0 0 0 -0.9171 2.9200 -2.2143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00103059 > 16.8118 > 6.78507e-05 > 1 > ZINC00103059-74 $$$$ ZINC00103072 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6560 3.6961 -0.4004 C 0 0 0 0 0 0 -2.3812 4.0867 0.0892 O 0 0 0 0 0 0 -1.3484 3.1781 0.0113 C 0 0 0 0 0 0 -1.4747 1.8727 -0.5196 C 0 0 0 0 0 0 -0.3643 1.0102 -0.5597 C 0 0 0 0 0 0 0.8917 1.4409 -0.0728 C 0 0 0 0 0 0 1.0313 2.7381 0.4657 C 0 0 0 0 0 0 -0.0955 3.5963 0.4999 C 0 0 0 0 0 0 2.2843 3.0890 0.9317 O 0 0 0 0 0 0 2.4626 4.3990 1.4518 C 0 0 0 0 0 0 2.0652 0.6434 -0.0649 N 0 0 0 0 0 0 2.3127 -0.5507 -0.6263 C 0 0 0 0 0 0 1.5054 -1.2075 -1.2788 O 0 0 0 0 0 0 3.7141 -1.0465 -0.4109 C 0 0 0 0 0 0 4.7995 -0.1927 -0.7218 C 0 0 0 0 0 0 6.1392 -0.6178 -0.5662 C 0 0 0 0 0 0 6.3840 -1.9259 -0.0926 C 0 0 0 0 0 0 5.3133 -2.7851 0.2190 C 0 0 0 0 0 0 3.9804 -2.3572 0.0638 C 0 0 0 0 0 0 2.7238 -3.4593 0.5097 Cl 0 0 0 0 0 0 7.2606 0.2880 -0.8935 N 0 3 0 0 0 0 6.9933 1.4294 -1.2548 O 0 0 0 0 0 0 8.4038 -0.1419 -0.7807 O 0 5 0 0 0 0 -4.3584 4.5196 -0.2722 H 0 0 0 0 0 0 -3.6189 3.4576 -1.4642 H 0 0 0 0 0 0 -4.0490 2.8397 0.1493 H 0 0 0 0 0 0 -2.4137 1.5039 -0.9026 H 0 0 0 0 0 0 -0.5079 0.0207 -0.9656 H 0 0 0 0 0 0 -0.0296 4.5951 0.9016 H 0 0 0 0 0 0 1.8337 4.5701 2.3266 H 0 0 0 0 0 0 3.4996 4.5252 1.7629 H 0 0 0 0 0 0 2.2504 5.1597 0.6991 H 0 0 0 0 0 0 2.8369 1.0741 0.4210 H 0 0 0 0 0 0 4.6039 0.7999 -1.1038 H 0 0 0 0 0 0 7.3988 -2.2755 0.0343 H 0 0 0 0 0 0 5.5133 -3.7820 0.5848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00103072 > 14.9535 > 6.60223e-05 > 1 > ZINC00103072-75 $$$$ ZINC00103251 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1303 1.1410 0.1498 C 0 0 0 0 0 0 -0.6597 1.5982 1.2365 O 0 0 0 0 0 0 -1.9564 1.1398 1.3473 C 0 0 0 0 0 0 -2.5475 0.2332 0.4328 C 0 0 0 0 0 0 -3.8763 -0.1933 0.6059 C 0 0 0 0 0 0 -4.6374 0.2797 1.6936 C 0 0 0 0 0 0 -4.0527 1.1775 2.6085 C 0 0 0 0 0 0 -2.7142 1.6147 2.4430 C 0 0 0 0 0 0 -2.0873 2.4934 3.3025 O 0 0 0 0 0 0 -2.8178 3.0002 4.4086 C 0 0 0 0 0 0 -6.0737 -0.1803 1.8974 C 0 0 2 0 0 0 -6.5624 0.4887 2.6075 H 0 0 0 0 0 0 -6.1641 -1.6149 2.4052 C 0 0 0 0 0 0 -6.9158 -2.2580 1.2846 C 0 0 0 0 0 0 -7.2375 -1.4407 0.3452 N 0 0 0 0 0 0 -6.8668 -0.1783 0.6717 N 0 0 2 0 0 0 -7.2268 -3.7165 1.2920 C 0 0 0 0 0 0 -6.7514 -4.5033 2.3671 C 0 0 0 0 0 0 -7.0258 -5.8831 2.4035 C 0 0 0 0 0 0 -7.7725 -6.4844 1.3739 C 0 0 0 0 0 0 -8.2493 -5.7061 0.3025 C 0 0 0 0 0 0 -7.9842 -4.3238 0.2506 C 0 0 0 0 0 0 -8.4774 -3.6235 -0.8117 O 0 0 0 0 0 0 -6.4442 -6.8386 3.7156 Cl 0 0 0 0 0 0 0.2632 0.0588 0.1809 H 0 0 0 0 0 0 1.1191 1.5955 0.2095 H 0 0 0 0 0 0 -0.3058 1.4265 -0.8083 H 0 0 0 0 0 0 -2.0001 -0.1538 -0.4123 H 0 0 0 0 0 0 -4.3077 -0.8922 -0.0969 H 0 0 0 0 0 0 -4.6514 1.5224 3.4366 H 0 0 0 0 0 0 -3.6932 3.5640 4.0839 H 0 0 0 0 0 0 -3.1291 2.1999 5.0812 H 0 0 0 0 0 0 -2.1820 3.6787 4.9771 H 0 0 0 0 0 0 -5.1810 -2.0669 2.5440 H 0 0 0 0 0 0 -6.7223 -1.6769 3.3397 H 0 0 0 0 0 0 -6.5639 0.4268 -0.0870 H 0 0 0 0 0 0 -6.1760 -4.0785 3.1746 H 0 0 0 0 0 0 -7.9807 -7.5438 1.4063 H 0 0 0 0 0 0 -8.8238 -6.1711 -0.4856 H 0 0 0 0 0 0 -8.2370 -2.7037 -0.7260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 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 10 31 1 0 0 0 10 32 1 0 0 0 10 33 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 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00103251 > 11_S_16_6_13_12 > 23.3557 > 0.000108079 > 1 > 11_S_16_6_13_12 > 16_R_15_11_36 > 11_S_16_6_13_12 > 16_R_15_11_36 > ZINC00103251-76 $$$$ ZINC00103336 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.0360 7.1000 0.0248 C 0 0 0 0 0 0 -1.3186 5.7085 0.0776 O 0 0 0 0 0 0 -2.6409 5.3116 0.1193 C 0 0 0 0 0 0 -3.7347 6.2124 0.1500 C 0 0 0 0 0 0 -5.0552 5.7278 0.1977 C 0 0 0 0 0 0 -5.2984 4.3436 0.2172 C 0 0 0 0 0 0 -4.2212 3.4394 0.1867 C 0 0 0 0 0 0 -2.8896 3.9200 0.1344 C 0 0 0 0 0 0 -1.7364 3.0909 0.1028 N 0 0 0 0 0 0 -1.6215 1.7548 0.0659 C 0 0 0 0 0 0 -2.5571 0.9665 -0.0425 O 0 0 0 0 0 0 -0.2071 1.2499 0.0704 C 0 0 0 0 0 0 0.7981 1.8872 0.8287 C 0 0 0 0 0 0 2.1133 1.3861 0.8293 C 0 0 0 0 0 0 2.4542 0.2283 0.0830 C 0 0 0 0 0 0 1.4379 -0.4307 -0.6604 C 0 0 0 0 0 0 0.1238 0.0894 -0.6586 C 0 0 0 0 0 0 1.7144 -1.6505 -1.4453 N 0 3 0 0 0 0 1.1390 -1.7709 -2.5232 O 0 0 0 0 0 0 2.4653 -2.4999 -0.9765 O 0 5 0 0 0 0 3.7402 -0.2714 0.0327 O 0 0 0 0 0 0 4.7362 0.3046 0.8652 C 0 0 0 0 0 0 -6.9191 3.7577 0.2808 Cl 0 0 0 0 0 0 -1.4687 7.5621 -0.8636 H 0 0 0 0 0 0 -1.4000 7.6152 0.9148 H 0 0 0 0 0 0 0.0430 7.2469 -0.0213 H 0 0 0 0 0 0 -3.5906 7.2815 0.1392 H 0 0 0 0 0 0 -5.8860 6.4178 0.2213 H 0 0 0 0 0 0 -4.4486 2.3849 0.2057 H 0 0 0 0 0 0 -0.8679 3.6035 0.0998 H 0 0 0 0 0 0 0.5705 2.7601 1.4244 H 0 0 0 0 0 0 2.8486 1.9156 1.4155 H 0 0 0 0 0 0 -0.6445 -0.4193 -1.2253 H 0 0 0 0 0 0 5.6666 -0.2504 0.7459 H 0 0 0 0 0 0 4.9351 1.3413 0.5908 H 0 0 0 0 0 0 4.4564 0.2537 1.9184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00103336 > 22.1629 > 6.15178e-05 > 1 > ZINC00103336-77 $$$$ ZINC00110010 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.0867 1.8535 0.9528 C 0 0 0 0 0 0 0.2255 1.2973 -0.1844 C 0 0 0 0 0 0 -0.1901 -0.0158 0.1506 O 0 0 0 0 0 0 -0.9821 -0.7070 -0.6919 C 0 0 0 0 0 0 -1.3475 -0.2222 -1.7669 O 0 0 0 0 0 0 -1.3301 -2.0630 -0.2143 C 0 0 0 0 0 0 -1.2076 -2.5516 1.1474 C 0 0 0 0 0 0 -1.6004 -3.8701 1.2698 C 0 0 0 0 0 0 -2.1566 -4.5246 -0.2440 S 0 0 0 0 0 0 -1.8371 -3.0313 -1.0643 C 0 0 0 0 0 0 -2.1123 -2.9911 -2.4270 N 0 0 0 0 0 0 -1.6962 -4.7888 2.4280 C 0 0 0 0 0 0 -2.0871 -4.3725 3.5159 O 0 0 0 0 0 0 -1.2758 -6.0448 2.2041 N 0 0 0 0 0 0 -1.2352 -7.1712 3.0684 C 0 0 0 0 0 0 -1.7401 -7.1973 4.3919 C 0 0 0 0 0 0 -1.6506 -8.3753 5.1600 C 0 0 0 0 0 0 -1.0618 -9.5332 4.6165 C 0 0 0 0 0 0 -0.5629 -9.5128 3.3001 C 0 0 0 0 0 0 -0.6516 -8.3369 2.5318 C 0 0 0 0 0 0 -0.1732 -8.3222 1.2636 F 0 0 0 0 0 0 -0.7119 -1.7425 2.3244 C 0 0 0 0 0 0 0.5263 1.8892 1.8873 H 0 0 0 0 0 0 1.9704 1.2355 1.1133 H 0 0 0 0 0 0 1.4227 2.8651 0.7252 H 0 0 0 0 0 0 0.7941 1.2801 -1.1154 H 0 0 0 0 0 0 -0.6463 1.9341 -0.3424 H 0 0 0 0 0 0 -2.0503 -2.1205 -2.9432 H 0 0 0 0 0 0 -2.5678 -3.7391 -2.9305 H 0 0 0 0 0 0 -0.9285 -6.2274 1.2740 H 0 0 0 0 0 0 -2.2026 -6.3321 4.8414 H 0 0 0 0 0 0 -2.0372 -8.3875 6.1692 H 0 0 0 0 0 0 -0.9946 -10.4354 5.2073 H 0 0 0 0 0 0 -0.1119 -10.3969 2.8748 H 0 0 0 0 0 0 -0.8051 -2.2610 3.2766 H 0 0 0 0 0 0 0.3431 -1.4916 2.2146 H 0 0 0 0 0 0 -1.2697 -0.8115 2.4271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 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 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00110010 > 28.4181 > 0.000111002 > 1 > ZINC00110010-78 $$$$ ZINC00110703 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.5817 -3.2785 -7.8288 C 0 0 0 0 0 0 -3.2451 -2.7542 -6.4483 C 0 0 0 0 0 0 -1.9003 -2.5837 -6.0644 C 0 0 0 0 0 0 -1.5840 -2.0978 -4.7812 C 0 0 0 0 0 0 -2.6136 -1.7697 -3.8663 C 0 0 0 0 0 0 -3.9579 -1.9567 -4.2537 C 0 0 0 0 0 0 -4.2733 -2.4424 -5.5372 C 0 0 0 0 0 0 -2.3758 -1.2946 -2.5474 N 0 0 0 0 0 0 -1.2741 -0.7222 -2.0344 C 0 0 0 0 0 0 -0.2466 -0.4859 -2.6704 O 0 0 0 0 0 0 -1.3627 -0.3381 -0.5542 C 0 0 0 0 0 0 -0.1374 0.3366 -0.1149 N 0 0 0 0 0 0 0.0091 1.6640 -0.0879 C 0 0 0 0 0 0 -0.8330 2.4906 -0.4369 O 0 0 0 0 0 0 1.3690 2.0593 0.4820 C 0 0 1 0 0 0 1.9594 2.4657 -0.3404 H 0 0 0 0 0 0 1.2722 3.1339 1.5974 C 0 0 0 0 0 0 2.4276 3.0369 2.5729 C 0 0 0 0 0 0 2.9286 1.8454 2.9243 C 0 0 0 0 0 0 2.3798 0.5459 2.3770 C 0 0 0 0 0 0 1.9746 0.6938 0.8901 C 0 0 1 0 0 0 2.8481 0.4972 0.2671 H 0 0 0 0 0 0 0.8809 -0.2885 0.4829 C 0 0 0 0 0 0 0.9462 -1.4931 0.7242 O 0 0 0 0 0 0 4.2380 1.6425 4.0288 Cl 0 0 0 0 0 0 -3.6258 -4.3677 -7.8170 H 0 0 0 0 0 0 -4.5462 -2.8982 -8.1666 H 0 0 0 0 0 0 -2.8278 -2.9727 -8.5549 H 0 0 0 0 0 0 -1.1015 -2.8269 -6.7499 H 0 0 0 0 0 0 -0.5420 -1.9930 -4.5188 H 0 0 0 0 0 0 -4.7629 -1.7230 -3.5728 H 0 0 0 0 0 0 -5.3081 -2.5744 -5.8183 H 0 0 0 0 0 0 -3.1603 -1.3544 -1.9197 H 0 0 0 0 0 0 -1.5385 -1.2388 0.0364 H 0 0 0 0 0 0 -2.2302 0.3063 -0.4020 H 0 0 0 0 0 0 0.3406 3.0484 2.1597 H 0 0 0 0 0 0 1.2704 4.1262 1.1444 H 0 0 0 0 0 0 2.8154 3.9507 3.0008 H 0 0 0 0 0 0 1.5224 0.2631 2.9901 H 0 0 0 0 0 0 3.1156 -0.2522 2.4856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110703 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -24.5899 > 7.79568e-05 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC00110703-79 $$$$ ZINC00110711 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3840 3.9404 -10.2707 C 0 0 0 0 0 0 1.9798 3.9887 -8.8118 C 0 0 0 0 0 0 1.6849 2.7977 -8.1193 C 0 0 0 0 0 0 1.3075 2.8393 -6.7633 C 0 0 0 0 0 0 1.2269 4.0770 -6.0806 C 0 0 0 0 0 0 1.5102 5.2666 -6.7853 C 0 0 0 0 0 0 1.8877 5.2241 -8.1412 C 0 0 0 0 0 0 0.8332 4.2036 -4.7203 N 0 0 0 0 0 0 0.8354 3.2806 -3.7442 C 0 0 0 0 0 0 1.2223 2.1194 -3.8791 O 0 0 0 0 0 0 0.3281 3.7646 -2.3824 C 0 0 0 0 0 0 0.4959 2.7250 -1.3622 N 0 0 0 0 0 0 -0.4662 1.8756 -1.0000 C 0 0 0 0 0 0 -1.5953 1.8218 -1.4869 O 0 0 0 0 0 0 -0.0165 0.9657 0.1468 C 0 0 2 0 0 0 0.0247 -0.0485 -0.2520 H 0 0 0 0 0 0 -1.0118 1.0117 1.3425 C 0 0 0 0 0 0 -0.7716 2.1999 2.2530 C 0 0 0 0 0 0 0.4733 2.6253 2.5000 C 0 0 0 0 0 0 1.6858 1.9500 1.8952 C 0 0 0 0 0 0 1.4199 1.4893 0.4380 C 0 0 2 0 0 0 2.1586 0.7385 0.1558 H 0 0 0 0 0 0 1.5562 2.6409 -0.5585 C 0 0 0 0 0 0 2.5322 3.3902 -0.5802 O 0 0 0 0 0 0 0.8476 3.9708 3.5119 Cl 0 0 0 0 0 0 1.5007 3.9917 -10.9076 H 0 0 0 0 0 0 3.0391 4.7750 -10.5222 H 0 0 0 0 0 0 2.9171 3.0161 -10.4957 H 0 0 0 0 0 0 1.7431 1.8439 -8.6233 H 0 0 0 0 0 0 1.0766 1.9073 -6.2697 H 0 0 0 0 0 0 1.4480 6.2251 -6.2916 H 0 0 0 0 0 0 2.1061 6.1444 -8.6633 H 0 0 0 0 0 0 0.5580 5.1287 -4.4350 H 0 0 0 0 0 0 -0.7220 4.0465 -2.4759 H 0 0 0 0 0 0 0.8670 4.6698 -2.0973 H 0 0 0 0 0 0 -2.0431 1.0422 0.9863 H 0 0 0 0 0 0 -0.9260 0.1027 1.9386 H 0 0 0 0 0 0 -1.6258 2.6753 2.7146 H 0 0 0 0 0 0 1.9281 1.0849 2.5126 H 0 0 0 0 0 0 2.5519 2.6125 1.9472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110711 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -25.1958 > 7.48548e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC00110711-80 $$$$ ZINC00110715 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4198 5.1251 2.1200 C 0 0 0 0 0 0 -4.0402 4.4240 3.4135 C 0 0 0 0 0 0 -4.5095 4.9457 4.6379 C 0 0 0 0 0 0 -4.1739 4.3227 5.8537 C 0 0 0 0 0 0 -3.3694 3.1696 5.8509 C 0 0 0 0 0 0 -2.8978 2.6419 4.6345 C 0 0 0 0 0 0 -3.2187 3.2685 3.4057 C 0 0 0 0 0 0 -2.7899 2.7573 2.1493 N 0 0 0 0 0 0 -1.7278 1.9866 1.8637 C 0 0 0 0 0 0 -0.9053 1.5940 2.6916 O 0 0 0 0 0 0 -1.5643 1.6144 0.3870 C 0 0 0 0 0 0 -0.2704 0.9659 0.1535 N 0 0 0 0 0 0 -0.0990 -0.3581 0.1055 C 0 0 0 0 0 0 -0.9756 -1.2071 0.2629 O 0 0 0 0 0 0 1.3486 -0.7165 -0.2214 C 0 0 1 0 0 0 1.7870 -1.1474 0.6799 H 0 0 0 0 0 0 1.4747 -1.7492 -1.3730 C 0 0 0 0 0 0 2.7853 -1.6019 -2.1191 C 0 0 0 0 0 0 3.3199 -0.3923 -2.3317 C 0 0 0 0 0 0 2.6580 0.8791 -1.8471 C 0 0 0 0 0 0 1.9944 0.6699 -0.4641 C 0 0 1 0 0 0 2.7378 0.8516 0.3132 H 0 0 0 0 0 0 0.8282 1.6239 -0.2265 C 0 0 0 0 0 0 0.9141 2.8381 -0.4063 O 0 0 0 0 0 0 4.8031 -0.1326 -3.1732 Cl 0 0 0 0 0 0 -5.0297 4.4717 1.4960 H 0 0 0 0 0 0 -4.9927 6.0324 2.3134 H 0 0 0 0 0 0 -3.5261 5.4106 1.5641 H 0 0 0 0 0 0 -5.1305 5.8295 4.6535 H 0 0 0 0 0 0 -4.5354 4.7274 6.7881 H 0 0 0 0 0 0 -3.1139 2.6845 6.7816 H 0 0 0 0 0 0 -2.2952 1.7464 4.6668 H 0 0 0 0 0 0 -3.3231 3.0710 1.3563 H 0 0 0 0 0 0 -1.6568 2.5124 -0.2262 H 0 0 0 0 0 0 -2.3848 0.9558 0.0974 H 0 0 0 0 0 0 1.4093 -2.7578 -0.9628 H 0 0 0 0 0 0 0.6585 -1.6535 -2.0913 H 0 0 0 0 0 0 3.2603 -2.4943 -2.5019 H 0 0 0 0 0 0 3.3869 1.6890 -1.7926 H 0 0 0 0 0 0 1.9201 1.1751 -2.5946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110715 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -26.3731 > 0.000106491 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC00110715-81 $$$$ ZINC00110716 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7686 -2.3749 8.3245 C 0 0 0 0 0 0 -1.5741 -3.3846 7.5242 C 0 0 0 0 0 0 -1.6824 -4.7078 8.0029 C 0 0 0 0 0 0 -2.4176 -5.6680 7.2844 C 0 0 0 0 0 0 -3.0536 -5.3079 6.0833 C 0 0 0 0 0 0 -2.9518 -3.9905 5.5990 C 0 0 0 0 0 0 -2.2034 -3.0192 6.3075 C 0 0 0 0 0 0 -2.0952 -1.6688 5.8738 N 0 0 0 0 0 0 -2.2062 -1.1640 4.6342 C 0 0 0 0 0 0 -2.4189 -1.8331 3.6228 O 0 0 0 0 0 0 -2.0331 0.3536 4.5230 C 0 0 0 0 0 0 -1.8263 0.7499 3.1287 N 0 0 0 0 0 0 -0.6165 0.8921 2.5664 C 0 0 0 0 0 0 0.4678 0.5980 3.0666 O 0 0 0 0 0 0 -0.7625 1.5983 1.2259 C 0 0 1 0 0 0 -0.5980 2.6554 1.4465 H 0 0 0 0 0 0 0.0897 1.2417 -0.0008 C 0 0 0 0 0 0 -0.5174 1.9387 -1.2247 C 0 0 0 0 0 0 -1.7563 2.4879 -1.2319 C 0 0 0 0 0 0 -2.7252 2.4536 -0.0466 C 0 0 0 0 0 0 -2.2298 1.3683 0.9175 C 0 0 2 0 0 0 -2.3560 0.3994 0.4287 H 0 0 0 0 0 0 -2.7995 1.1848 2.3137 C 0 0 0 0 0 0 -3.9753 1.3929 2.6070 O 0 0 0 0 0 0 -2.4361 3.2448 -2.6244 Cl 0 0 0 0 0 0 -1.4125 -1.5734 8.6867 H 0 0 0 0 0 0 -0.2958 -2.8403 9.1898 H 0 0 0 0 0 0 0.0211 -1.9426 7.7090 H 0 0 0 0 0 0 -1.2005 -4.9965 8.9257 H 0 0 0 0 0 0 -2.4961 -6.6797 7.6554 H 0 0 0 0 0 0 -3.6240 -6.0404 5.5310 H 0 0 0 0 0 0 -3.4650 -3.7433 4.6815 H 0 0 0 0 0 0 -1.8328 -1.0108 6.5878 H 0 0 0 0 0 0 -1.1882 0.6731 5.1354 H 0 0 0 0 0 0 -2.9198 0.8391 4.9339 H 0 0 0 0 0 0 0.1210 0.1638 -0.1660 H 0 0 0 0 0 0 1.1165 1.5796 0.1441 H 0 0 0 0 0 0 0.0875 1.9698 -2.1201 H 0 0 0 0 0 0 -2.7548 3.4312 0.4358 H 0 0 0 0 0 0 -3.7355 2.2262 -0.3896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110716 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -20.1521 > 0.000116121 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC00110716-82 $$$$ ZINC00110719 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.7653 10.2858 -2.0365 C 0 0 0 0 0 0 -3.6913 10.1552 -3.1034 C 0 0 0 0 0 0 -3.7412 11.0017 -4.2315 C 0 0 0 0 0 0 -2.7640 10.9055 -5.2388 C 0 0 0 0 0 0 -1.7269 9.9636 -5.1203 C 0 0 0 0 0 0 -1.6688 9.1162 -3.9983 C 0 0 0 0 0 0 -2.6547 9.1952 -2.9847 C 0 0 0 0 0 0 -2.6244 8.3801 -1.8190 N 0 0 0 0 0 0 -2.0466 7.1820 -1.6338 C 0 0 0 0 0 0 -1.4358 6.5578 -2.5018 O 0 0 0 0 0 0 -2.2107 6.5839 -0.2333 C 0 0 0 0 0 0 -1.5274 5.2926 -0.1338 N 0 0 0 0 0 0 -2.1221 4.1084 -0.3417 C 0 0 0 0 0 0 -3.3139 3.9065 -0.5681 O 0 0 0 0 0 0 -1.0702 3.0118 -0.2839 C 0 0 2 0 0 0 -0.6983 2.9265 -1.3078 H 0 0 0 0 0 0 -1.3665 1.5939 0.2264 C 0 0 0 0 0 0 -0.0305 0.8660 0.4206 C 0 0 0 0 0 0 1.1679 1.4987 0.4377 C 0 0 0 0 0 0 1.3488 3.0137 0.3079 C 0 0 0 0 0 0 -0.0126 3.6623 0.5874 C 0 0 1 0 0 0 -0.2521 3.4972 1.6401 H 0 0 0 0 0 0 -0.2832 5.1390 0.3454 C 0 0 0 0 0 0 0.5071 6.0317 0.6458 O 0 0 0 0 0 0 2.6596 0.6699 0.6871 Cl 0 0 0 0 0 0 -4.3272 10.6033 -1.0902 H 0 0 0 0 0 0 -5.5185 11.0218 -2.3193 H 0 0 0 0 0 0 -5.2739 9.3326 -1.8880 H 0 0 0 0 0 0 -4.5311 11.7316 -4.3329 H 0 0 0 0 0 0 -2.8079 11.5558 -6.1006 H 0 0 0 0 0 0 -0.9708 9.8903 -5.8882 H 0 0 0 0 0 0 -0.8500 8.4153 -3.9315 H 0 0 0 0 0 0 -3.1604 8.7273 -1.0420 H 0 0 0 0 0 0 -3.2739 6.4702 -0.0151 H 0 0 0 0 0 0 -1.8120 7.2835 0.5034 H 0 0 0 0 0 0 -1.9765 1.0550 -0.4995 H 0 0 0 0 0 0 -1.9188 1.6132 1.1668 H 0 0 0 0 0 0 -0.0726 -0.2050 0.5609 H 0 0 0 0 0 0 2.0952 3.3694 1.0193 H 0 0 0 0 0 0 1.7065 3.2587 -0.6930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110719 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -20.1093 > 9.94373e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC00110719-83 $$$$ ZINC00110723 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4280 3.4651 1.3572 C 0 0 0 0 0 0 1.0844 3.0678 0.7693 C 0 0 0 0 0 0 0.0009 3.9666 0.8687 C 0 0 0 0 0 0 -1.2575 3.6276 0.3389 C 0 0 0 0 0 0 -1.4378 2.3873 -0.2984 C 0 0 0 0 0 0 -0.3625 1.4855 -0.4032 C 0 0 0 0 0 0 0.9050 1.8112 0.1379 C 0 0 0 0 0 0 2.0288 0.9457 0.0317 N 0 0 0 0 0 0 2.0609 -0.3895 -0.1089 C 0 0 0 0 0 0 1.0648 -1.1113 -0.1595 O 0 0 0 0 0 0 3.4589 -1.0105 -0.1921 C 0 0 0 0 0 0 3.3989 -2.4480 0.0861 N 0 0 0 0 0 0 3.3511 -3.3916 -0.8550 C 0 0 0 0 0 0 3.3527 -3.1973 -2.0701 O 0 0 0 0 0 0 3.3236 -4.7955 -0.2463 C 0 0 2 0 0 0 4.1903 -5.3319 -0.6338 H 0 0 0 0 0 0 2.0234 -5.5524 -0.6443 C 0 0 0 0 0 0 0.8477 -5.1976 0.2458 C 0 0 0 0 0 0 1.0276 -4.9725 1.5531 C 0 0 0 0 0 0 2.3936 -5.0589 2.2002 C 0 0 0 0 0 0 3.5013 -4.4991 1.2712 C 0 0 2 0 0 0 4.4739 -4.8526 1.6140 H 0 0 0 0 0 0 3.5412 -2.9715 1.3036 C 0 0 0 0 0 0 3.7156 -2.3330 2.3412 O 0 0 0 0 0 0 -0.2426 -4.5585 2.6438 Cl 0 0 0 0 0 0 3.1793 3.5482 0.5717 H 0 0 0 0 0 0 2.3696 4.4271 1.8670 H 0 0 0 0 0 0 2.7596 2.7244 2.0858 H 0 0 0 0 0 0 0.1270 4.9233 1.3542 H 0 0 0 0 0 0 -2.0837 4.3192 0.4194 H 0 0 0 0 0 0 -2.4008 2.1247 -0.7112 H 0 0 0 0 0 0 -0.5307 0.5478 -0.9116 H 0 0 0 0 0 0 2.9232 1.3903 0.1493 H 0 0 0 0 0 0 3.8654 -0.8234 -1.1873 H 0 0 0 0 0 0 4.1267 -0.5152 0.5147 H 0 0 0 0 0 0 1.7555 -5.3374 -1.6806 H 0 0 0 0 0 0 2.1806 -6.6298 -0.5892 H 0 0 0 0 0 0 -0.1377 -5.1515 -0.1965 H 0 0 0 0 0 0 2.5939 -6.1073 2.4211 H 0 0 0 0 0 0 2.3878 -4.5388 3.1601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00110723 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -26.6845 > 6.35253e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC00110723-84 $$$$ ZINC00110725 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8618 -3.3023 -8.1554 C 0 0 0 0 0 0 -3.5186 -3.1764 -7.7129 O 0 0 0 0 0 0 -3.2948 -2.7007 -6.4397 C 0 0 0 0 0 0 -1.9531 -2.5700 -6.0339 C 0 0 0 0 0 0 -1.6270 -2.0918 -4.7507 C 0 0 0 0 0 0 -2.6499 -1.7257 -3.8448 C 0 0 0 0 0 0 -3.9953 -1.8675 -4.2432 C 0 0 0 0 0 0 -4.3185 -2.3455 -5.5281 C 0 0 0 0 0 0 -2.4045 -1.2559 -2.5257 N 0 0 0 0 0 0 -1.2907 -0.7061 -2.0139 C 0 0 0 0 0 0 -0.2603 -0.4912 -2.6525 O 0 0 0 0 0 0 -1.3686 -0.3193 -0.5338 C 0 0 0 0 0 0 -0.1331 0.3406 -0.1005 N 0 0 0 0 0 0 0.0310 1.6660 -0.0788 C 0 0 0 0 0 0 -0.8014 2.5020 -0.4287 O 0 0 0 0 0 0 1.3975 2.0454 0.4860 C 0 0 1 0 0 0 1.9909 2.4411 -0.3395 H 0 0 0 0 0 0 1.3180 3.1251 1.5978 C 0 0 0 0 0 0 2.4747 3.0163 2.5705 C 0 0 0 0 0 0 2.9610 1.8195 2.9247 C 0 0 0 0 0 0 2.3937 0.5255 2.3835 C 0 0 0 0 0 0 1.9863 0.6735 0.8972 C 0 0 1 0 0 0 2.8554 0.4632 0.2725 H 0 0 0 0 0 0 0.8786 -0.2958 0.4966 C 0 0 0 0 0 0 0.9285 -1.5004 0.7418 O 0 0 0 0 0 0 4.2706 1.6034 4.0265 Cl 0 0 0 0 0 0 -5.4195 -4.0093 -7.5399 H 0 0 0 0 0 0 -5.3736 -2.3389 -8.1552 H 0 0 0 0 0 0 -4.8694 -3.6788 -9.1782 H 0 0 0 0 0 0 -1.1619 -2.8427 -6.7167 H 0 0 0 0 0 0 -0.5834 -2.0226 -4.4827 H 0 0 0 0 0 0 -4.7969 -1.6035 -3.5694 H 0 0 0 0 0 0 -5.3615 -2.4309 -5.7901 H 0 0 0 0 0 0 -3.1899 -1.2972 -1.8974 H 0 0 0 0 0 0 -1.5532 -1.2172 0.0584 H 0 0 0 0 0 0 -2.2272 0.3362 -0.3784 H 0 0 0 0 0 0 0.3869 3.0539 2.1630 H 0 0 0 0 0 0 1.3281 4.1157 1.1413 H 0 0 0 0 0 0 2.8757 3.9263 2.9942 H 0 0 0 0 0 0 1.5344 0.2559 3.0000 H 0 0 0 0 0 0 3.1194 -0.2818 2.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00110725 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > -24.1514 > 9.85616e-05 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC00110725-85 $$$$ ZINC00113548 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2435 1.3200 0.7240 C 0 0 0 0 0 0 0.3519 -0.0842 0.7933 C 0 0 0 0 0 0 1.4145 -0.7415 0.1403 C 0 0 0 0 0 0 2.3702 0.0018 -0.5823 C 0 0 0 0 0 0 2.2650 1.4062 -0.6537 C 0 0 0 0 0 0 1.1988 2.0574 -0.0022 C 0 0 0 0 0 0 1.0650 3.8426 -0.0588 S 0 0 0 0 0 0 2.2943 4.3907 -0.6490 O 0 0 0 0 0 0 -0.2577 4.2029 -0.5846 O 0 0 0 0 0 0 1.0655 4.2692 1.5972 N 0 0 1 0 0 0 2.2993 4.1273 2.3625 C 0 0 0 0 0 0 2.2340 4.9040 3.6616 C 0 0 0 0 0 0 3.1143 5.9923 3.8894 C 0 0 0 0 0 0 3.0550 6.7265 5.0956 C 0 0 0 0 0 0 2.1053 6.3530 6.0606 C 0 0 0 0 0 0 1.2443 5.2943 5.8317 C 0 0 0 0 0 0 1.2795 4.5468 4.6424 C 0 0 0 0 0 0 0.3354 5.1354 7.0004 C 0 0 0 0 0 0 0.9140 6.1822 7.9818 C 0 0 0 0 0 0 1.9067 6.9457 7.2750 O 0 0 0 0 0 0 1.5473 -2.4578 0.2285 Cl 0 0 0 0 0 0 -0.5646 1.8399 1.2182 H 0 0 0 0 0 0 -0.3783 -0.6582 1.3452 H 0 0 0 0 0 0 3.1825 -0.5070 -1.0809 H 0 0 0 0 0 0 2.9927 1.9850 -1.2044 H 0 0 0 0 0 0 0.6288 5.1790 1.7346 H 0 0 0 0 0 0 2.4817 3.0724 2.5705 H 0 0 0 0 0 0 3.1415 4.4827 1.7661 H 0 0 0 0 0 0 3.8391 6.2728 3.1388 H 0 0 0 0 0 0 3.7220 7.5567 5.2759 H 0 0 0 0 0 0 0.5941 3.7276 4.4795 H 0 0 0 0 0 0 -0.6882 5.3746 6.7113 H 0 0 0 0 0 0 0.3718 4.1233 7.4037 H 0 0 0 0 0 0 0.1359 6.8350 8.3784 H 0 0 0 0 0 0 1.3960 5.6889 8.8266 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00113548 > -6.22868 > 6.22456e-05 > 1 > 10_R_7_11_26 > 10_R_7_11_26 > ZINC00113548-86 $$$$ ZINC00116098 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.1193 0.7349 -7.1720 C 0 0 0 0 0 0 -4.1149 1.0841 -6.0934 C 0 0 0 0 0 0 -4.0880 2.3863 -5.5493 C 0 0 0 0 0 0 -3.1514 2.7136 -4.5490 C 0 0 0 0 0 0 -2.2415 1.7373 -4.0976 C 0 0 0 0 0 0 -2.2651 0.4351 -4.6340 C 0 0 0 0 0 0 -3.2012 0.1101 -5.6361 C 0 0 0 0 0 0 -1.0786 2.1394 -2.7930 S 0 0 0 0 0 0 -0.8707 3.5965 -2.7973 O 0 0 0 0 0 0 0.0829 1.2476 -2.9338 O 0 0 0 0 0 0 -1.9381 1.6883 -1.2195 C 0 0 1 0 0 0 -2.0556 0.6112 -1.2742 H 0 0 0 0 0 0 -1.0576 2.0343 -0.0010 C 0 0 0 0 0 0 -0.1060 0.9169 0.3800 C 0 0 0 0 0 0 1.2298 1.0022 0.2920 C 0 0 0 0 0 0 -3.3101 2.3666 -1.1699 C 0 0 0 0 0 0 -3.3929 3.7568 -0.9230 C 0 0 0 0 0 0 -4.6351 4.4171 -0.9317 C 0 0 0 0 0 0 -5.8115 3.6939 -1.1923 C 0 0 0 0 0 0 -5.7442 2.3109 -1.4388 C 0 0 0 0 0 0 -4.5031 1.6437 -1.4196 C 0 0 0 0 0 0 -4.4862 0.3245 -1.6517 N 0 0 0 0 0 0 -4.7145 6.1136 -0.6352 Cl 0 0 0 0 0 0 -4.7023 0.9469 -8.1568 H 0 0 0 0 0 0 -5.3847 -0.3219 -7.1313 H 0 0 0 0 0 0 -6.0349 1.3154 -7.0545 H 0 0 0 0 0 0 -4.7833 3.1383 -5.8939 H 0 0 0 0 0 0 -3.1261 3.7052 -4.1201 H 0 0 0 0 0 0 -1.5620 -0.3029 -4.2766 H 0 0 0 0 0 0 -3.2137 -0.8878 -6.0505 H 0 0 0 0 0 0 -1.6883 2.1992 0.8730 H 0 0 0 0 0 0 -0.5172 2.9672 -0.1702 H 0 0 0 0 0 0 -0.5526 0.0016 0.7413 H 0 0 0 0 0 0 1.8634 0.1750 0.5768 H 0 0 0 0 0 0 1.7122 1.8985 -0.0726 H 0 0 0 0 0 0 -2.4973 4.3362 -0.7497 H 0 0 0 0 0 0 -6.7641 4.2020 -1.2050 H 0 0 0 0 0 0 -6.6582 1.7716 -1.6398 H 0 0 0 0 0 0 -3.7996 -0.2437 -1.1808 H 0 0 0 0 0 0 -5.3759 -0.1410 -1.7655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 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 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00116098 > 11_S_8_16_13_12 > -10.1331 > 9.91313e-05 > 1 > 11_S_8_16_13_12 > 11_S_8_16_13_12 > ZINC00116098-87 $$$$ ZINC00119718 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8382 10.3218 -1.1423 C 0 0 0 0 0 0 5.0053 9.5342 0.1700 C 0 0 0 0 0 0 3.8964 9.9256 1.1639 C 0 0 0 0 0 0 6.3644 9.9165 0.7908 C 0 0 0 0 0 0 4.9336 8.0490 -0.1142 C 0 0 0 0 0 0 5.8957 7.0925 0.1160 C 0 0 0 0 0 0 5.3768 5.5005 -0.3666 S 0 0 0 0 0 0 3.8470 6.2030 -0.8742 C 0 0 0 0 0 0 3.7702 7.5143 -0.6811 N 0 0 0 0 0 0 2.8159 5.4570 -1.4107 N 0 0 0 0 0 0 2.6126 4.1348 -1.0193 N 0 0 0 0 0 0 1.4286 3.7397 -0.5366 C 0 0 0 0 0 0 0.4563 4.4920 -0.4789 O 0 0 0 0 0 0 1.3292 2.2945 -0.1391 C 0 0 0 0 0 0 0.1024 1.6101 -0.2901 C 0 0 0 0 0 0 -0.0150 0.2589 0.0926 C 0 0 0 0 0 0 1.0914 -0.4166 0.6404 C 0 0 0 0 0 0 2.3134 0.2611 0.8106 C 0 0 0 0 0 0 2.4327 1.6125 0.4278 C 0 0 0 0 0 0 0.9494 -2.0699 1.1095 Cl 0 0 0 0 0 0 3.8727 10.1187 -1.6073 H 0 0 0 0 0 0 4.8989 11.3975 -0.9758 H 0 0 0 0 0 0 5.6090 10.0529 -1.8652 H 0 0 0 0 0 0 3.9903 9.3719 2.0986 H 0 0 0 0 0 0 3.9274 10.9888 1.4024 H 0 0 0 0 0 0 2.9063 9.7118 0.7590 H 0 0 0 0 0 0 7.1914 9.6733 0.1227 H 0 0 0 0 0 0 6.4195 10.9859 0.9968 H 0 0 0 0 0 0 6.5330 9.3967 1.7346 H 0 0 0 0 0 0 6.8782 7.2253 0.5404 H 0 0 0 0 0 0 1.9522 5.9849 -1.4792 H 0 0 0 0 0 0 3.3958 3.5073 -1.1232 H 0 0 0 0 0 0 -0.7539 2.1263 -0.7026 H 0 0 0 0 0 0 -0.9551 -0.2589 -0.0301 H 0 0 0 0 0 0 3.1568 -0.2578 1.2424 H 0 0 0 0 0 0 3.3732 2.1196 0.5867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00119718 > -21.1868 > 4.72326e-05 > 1 > ZINC00119718-88 $$$$ ZINC00120388 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.6928 -1.1022 1.4925 C 0 0 0 0 0 0 -3.4265 -0.9178 0.7051 C 0 0 0 0 0 0 -2.0902 -0.7003 1.1461 C 0 0 0 0 0 0 -1.3228 -0.6014 0.0194 C 0 0 0 0 0 0 -2.2055 -0.7534 -1.0367 N 0 0 0 0 0 0 -3.4786 -0.9505 -0.6197 N 0 0 0 0 0 0 -1.9359 -0.7241 -2.4611 C 0 0 0 0 0 0 0.1416 -0.3705 -0.1704 C 0 0 0 0 0 0 0.3752 1.0027 0.0919 O 0 0 0 0 0 0 1.5947 1.4943 -0.1149 C 0 0 0 0 0 0 2.5323 0.8427 -0.5698 O 0 0 0 0 0 0 1.5837 2.8255 0.2649 N 0 0 0 0 0 0 2.6458 3.7675 0.2451 C 0 0 0 0 0 0 2.4213 5.0026 0.8906 C 0 0 0 0 0 0 3.4223 5.9931 0.9080 C 0 0 0 0 0 0 4.6567 5.7587 0.2754 C 0 0 0 0 0 0 4.8882 4.5336 -0.3761 C 0 0 0 0 0 0 3.8890 3.5411 -0.3950 C 0 0 0 0 0 0 5.8817 6.9722 0.2960 Cl 0 0 0 0 0 0 -1.6214 -0.5956 2.5364 N 0 3 0 0 0 0 -2.4568 -0.6321 3.4319 O 0 0 0 0 0 0 -0.4168 -0.4792 2.7321 O 0 5 0 0 0 0 -4.6112 -1.9522 2.1698 H 0 0 0 0 0 0 -4.9112 -0.2187 2.0922 H 0 0 0 0 0 0 -5.5494 -1.2797 0.8415 H 0 0 0 0 0 0 -1.3338 -1.5889 -2.7400 H 0 0 0 0 0 0 -2.8683 -0.7485 -3.0273 H 0 0 0 0 0 0 -1.3973 0.1887 -2.7170 H 0 0 0 0 0 0 0.4462 -0.6229 -1.1869 H 0 0 0 0 0 0 0.7246 -0.9927 0.5097 H 0 0 0 0 0 0 0.7030 3.1303 0.6468 H 0 0 0 0 0 0 1.4806 5.2017 1.3828 H 0 0 0 0 0 0 3.2451 6.9344 1.4068 H 0 0 0 0 0 0 5.8348 4.3548 -0.8643 H 0 0 0 0 0 0 4.1044 2.6188 -0.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00120388 > -26.5529 > 0.000125889 > 1 > ZINC00120388-89 $$$$ ZINC00122034 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.7890 2.6756 1.3075 C 0 0 0 0 0 0 -8.3318 2.6172 0.9651 C 0 0 0 0 0 0 -7.6067 1.5611 0.3557 C 0 0 0 0 0 0 -6.3361 2.0624 0.2722 C 0 0 0 0 0 0 -6.3078 3.3415 0.8264 N 0 0 0 0 0 0 -7.5661 3.6601 1.2316 N 0 0 0 0 0 0 -5.2278 4.3425 0.9848 C 0 0 0 0 0 0 -4.9287 5.0033 -0.3737 C 0 0 0 0 0 0 -5.6507 5.4688 1.9622 C 0 0 0 0 0 0 -3.9576 3.7029 1.5860 C 0 0 0 0 0 0 -5.2259 1.3090 -0.3594 C 0 0 0 0 0 0 -4.3742 1.8317 -1.0775 O 0 0 0 0 0 0 -5.1767 0.0026 -0.0651 N 0 0 0 0 0 0 -4.1589 -0.8188 -0.5674 N 0 0 0 0 0 0 -3.3414 -1.4563 0.3000 C 0 0 0 0 0 0 -3.8298 -2.3044 1.3317 C 0 0 0 0 0 0 -2.9271 -2.9442 2.2041 C 0 0 0 0 0 0 -1.5398 -2.7585 2.0593 C 0 0 0 0 0 0 -1.0500 -1.9318 1.0319 C 0 0 0 0 0 0 -1.9425 -1.2869 0.1545 C 0 0 0 0 0 0 -1.3002 -0.2833 -1.0994 Cl 0 0 0 0 0 0 -5.5222 -2.5994 1.5543 Cl 0 0 0 0 0 0 -9.9320 2.8438 2.3749 H 0 0 0 0 0 0 -10.2815 3.4883 0.7736 H 0 0 0 0 0 0 -10.2957 1.7476 1.0443 H 0 0 0 0 0 0 -7.9691 0.6047 0.0101 H 0 0 0 0 0 0 -5.8270 5.4628 -0.7878 H 0 0 0 0 0 0 -4.1741 5.7840 -0.2779 H 0 0 0 0 0 0 -4.5618 4.2946 -1.1125 H 0 0 0 0 0 0 -5.9189 5.0659 2.9396 H 0 0 0 0 0 0 -4.8500 6.1925 2.1148 H 0 0 0 0 0 0 -6.5122 6.0250 1.5900 H 0 0 0 0 0 0 -3.4502 3.0303 0.8993 H 0 0 0 0 0 0 -3.2241 4.4636 1.8540 H 0 0 0 0 0 0 -4.1912 3.1428 2.4919 H 0 0 0 0 0 0 -5.8670 -0.4381 0.5293 H 0 0 0 0 0 0 -3.6207 -0.3247 -1.2776 H 0 0 0 0 0 0 -3.3055 -3.5859 2.9866 H 0 0 0 0 0 0 -0.8530 -3.2533 2.7312 H 0 0 0 0 0 0 0.0145 -1.7898 0.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 M END > ZINC00122034 > 32.6255 > 4.21428e-05 > 1 > ZINC00122034-90 $$$$ ZINC00123481 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5605 -9.7263 -0.3616 C 0 0 0 0 0 0 -0.0377 -9.7844 -0.2138 C 0 0 0 0 0 0 0.4728 -8.4646 -0.1489 O 0 0 0 0 0 0 1.7982 -8.2721 -0.0170 C 0 0 0 0 0 0 2.6211 -9.1859 0.0523 O 0 0 0 0 0 0 2.1829 -6.8592 0.0373 C 0 0 0 0 0 0 3.4355 -6.2960 0.1673 C 0 0 0 0 0 0 3.4171 -4.8954 0.1811 N 0 0 0 0 0 0 2.1829 -4.4055 0.0679 C 0 0 0 0 0 0 0.9330 -5.6362 -0.0719 S 0 0 0 0 0 0 2.0217 -3.0066 0.0647 N 0 0 0 0 0 0 0.8845 -2.3068 -0.0451 C 0 0 0 0 0 0 -0.2434 -2.7950 -0.0645 O 0 0 0 0 0 0 1.0648 -0.8144 -0.0484 C 0 0 0 0 0 0 0.0879 0.0097 0.5542 C 0 0 0 0 0 0 0.2312 1.4116 0.5483 C 0 0 0 0 0 0 1.3483 2.0027 -0.0708 C 0 0 0 0 0 0 2.3187 1.1917 -0.6888 C 0 0 0 0 0 0 2.1772 -0.2108 -0.6834 C 0 0 0 0 0 0 1.5250 3.7180 -0.0791 Cl 0 0 0 0 0 0 4.7542 -6.9998 0.2894 C 0 0 0 0 0 0 -2.0168 -9.2138 0.4857 H 0 0 0 0 0 0 -1.8457 -9.1938 -1.2692 H 0 0 0 0 0 0 -1.9841 -10.7291 -0.4143 H 0 0 0 0 0 0 0.4036 -10.3111 -1.0612 H 0 0 0 0 0 0 0.2327 -10.3312 0.6908 H 0 0 0 0 0 0 2.8704 -2.4747 0.1485 H 0 0 0 0 0 0 -0.7777 -0.4371 1.0243 H 0 0 0 0 0 0 -0.5178 2.0347 1.0148 H 0 0 0 0 0 0 3.1685 1.6502 -1.1734 H 0 0 0 0 0 0 2.9234 -0.8112 -1.1835 H 0 0 0 0 0 0 4.9484 -7.6241 -0.5828 H 0 0 0 0 0 0 5.5821 -6.2962 0.3802 H 0 0 0 0 0 0 4.7748 -7.6455 1.1674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00123481 > -18.3092 > 7.87095e-05 > 1 > ZINC00123481-91 $$$$ ZINC00124651 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7783 0.1183 0.8181 C 0 0 0 0 0 0 0.9524 1.3624 0.6856 C 0 0 0 0 0 0 -0.3734 1.5997 1.1423 C 0 0 0 0 0 0 -0.6377 2.8887 0.7726 C 0 0 0 0 0 0 0.4947 3.3612 0.1360 N 0 0 0 0 0 0 1.4577 2.4145 0.0650 N 0 0 0 0 0 0 0.7376 4.6691 -0.4598 C 0 0 0 0 0 0 0.2757 4.7332 -1.9178 C 0 0 0 0 0 0 -0.2707 5.7494 -2.3457 O 0 0 0 0 0 0 0.5011 3.6394 -2.6600 N 0 0 0 0 0 0 0.1925 3.5072 -3.9756 N 0 0 0 0 0 0 0.2589 2.3454 -4.5305 C 0 0 0 0 0 0 0.4761 1.0658 -3.8302 C 0 0 0 0 0 0 -0.2902 0.7108 -2.6959 C 0 0 0 0 0 0 -0.0744 -0.5193 -2.0464 C 0 0 0 0 0 0 0.9112 -1.4017 -2.5234 C 0 0 0 0 0 0 1.6678 -1.0627 -3.6639 C 0 0 0 0 0 0 1.4446 0.1636 -4.3191 C 0 0 0 0 0 0 2.8714 -2.1506 -4.2555 Cl 0 0 0 0 0 0 1.1327 -2.5821 -1.8779 O 0 0 0 0 0 0 -1.8641 3.7181 0.9633 C 0 0 0 0 0 0 2.3958 -0.0433 -0.0658 H 0 0 0 0 0 0 2.4413 0.1816 1.6806 H 0 0 0 0 0 0 1.1484 -0.7623 0.9430 H 0 0 0 0 0 0 -1.0294 0.9229 1.6695 H 0 0 0 0 0 0 1.8030 4.8959 -0.4111 H 0 0 0 0 0 0 0.2223 5.4315 0.1242 H 0 0 0 0 0 0 0.9224 2.8379 -2.2026 H 0 0 0 0 0 0 0.1435 2.2987 -5.6140 H 0 0 0 0 0 0 -1.0491 1.3820 -2.3176 H 0 0 0 0 0 0 -0.6584 -0.7793 -1.1755 H 0 0 0 0 0 0 2.0326 0.4135 -5.1903 H 0 0 0 0 0 0 1.8056 -3.0898 -2.3117 H 0 0 0 0 0 0 -2.2154 4.1194 0.0120 H 0 0 0 0 0 0 -2.6716 3.1274 1.3956 H 0 0 0 0 0 0 -1.6654 4.5555 1.6322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00124651 > -3.60502 > 0.000145098 > 1 > ZINC00124651-92 $$$$ ZINC00124653 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5998 -0.3812 1.6146 C 0 0 0 0 0 0 -1.7668 0.8594 1.5064 C 0 0 0 0 0 0 -2.0102 2.1427 2.0688 C 0 0 0 0 0 0 -0.9452 2.8993 1.6680 C 0 0 0 0 0 0 -0.1302 2.0736 0.9165 N 0 0 0 0 0 0 -0.6470 0.8281 0.8043 N 0 0 0 0 0 0 1.1239 2.3872 0.2460 C 0 0 0 0 0 0 0.8915 2.9029 -1.1750 C 0 0 0 0 0 0 1.4898 3.9023 -1.5733 O 0 0 0 0 0 0 0.0248 2.2035 -1.9225 N 0 0 0 0 0 0 -0.3146 2.5059 -3.1974 N 0 0 0 0 0 0 -1.1962 1.7587 -3.7584 C 0 0 0 0 0 0 -1.6490 1.9862 -5.1394 C 0 0 0 0 0 0 -1.1350 3.0449 -5.9254 C 0 0 0 0 0 0 -1.5876 3.2393 -7.2453 C 0 0 0 0 0 0 -2.5570 2.3778 -7.7901 C 0 0 0 0 0 0 -3.0743 1.3206 -7.0143 C 0 0 0 0 0 0 -2.6216 1.1268 -5.6953 C 0 0 0 0 0 0 -4.2649 0.2613 -7.6804 Cl 0 0 0 0 0 0 -2.9939 2.5679 -9.0678 O 0 0 0 0 0 0 -0.6261 4.3347 1.9263 C 0 0 0 0 0 0 -2.0186 -1.2066 2.0259 H 0 0 0 0 0 0 -3.4600 -0.2240 2.2650 H 0 0 0 0 0 0 -2.9719 -0.6889 0.6376 H 0 0 0 0 0 0 -2.8443 2.4597 2.6771 H 0 0 0 0 0 0 1.7481 1.4940 0.2094 H 0 0 0 0 0 0 1.6670 3.1327 0.8267 H 0 0 0 0 0 0 -0.4419 1.4152 -1.4886 H 0 0 0 0 0 0 -1.6357 0.9238 -3.2093 H 0 0 0 0 0 0 -0.3892 3.7159 -5.5209 H 0 0 0 0 0 0 -1.1902 4.0499 -7.8389 H 0 0 0 0 0 0 -3.0287 0.3118 -5.1153 H 0 0 0 0 0 0 -3.6419 1.9209 -9.3111 H 0 0 0 0 0 0 -0.4507 4.8690 0.9919 H 0 0 0 0 0 0 -1.4467 4.8298 2.4451 H 0 0 0 0 0 0 0.2672 4.4284 2.5438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00124653 > -6.38859 > 8.81312e-05 > 1 > ZINC00124653-93 $$$$ ZINC00125048 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.4402 1.7946 -3.4753 C 0 0 0 0 0 0 -1.4298 3.0371 -2.5655 C 0 0 0 0 0 0 -2.6492 3.9227 -2.8782 C 0 0 0 0 0 0 -0.1339 3.8472 -2.7553 C 0 0 0 0 0 0 -1.5821 2.5110 -0.7941 S 0 0 0 0 0 0 -2.7936 1.6839 -0.6846 O 0 0 0 0 0 0 -1.4551 3.7228 0.0275 O 0 0 0 0 0 0 -0.1609 1.4713 -0.4523 C 0 0 0 0 0 0 1.0113 2.0696 0.0235 C 0 0 0 0 0 0 2.1300 1.3590 0.2667 N 0 0 0 0 0 0 2.0850 0.0445 0.0589 C 0 0 0 0 0 0 1.0127 -0.6163 -0.3831 N 0 0 0 0 0 0 -0.1027 0.0805 -0.6352 C 0 0 0 0 0 0 -1.1145 -0.6700 -1.0801 N 0 0 0 0 0 0 3.3154 -0.7398 0.3304 C 0 0 0 0 0 0 3.3514 -2.1373 0.0984 C 0 0 0 0 0 0 4.5200 -2.8826 0.3554 C 0 0 0 0 0 0 5.6709 -2.2416 0.8488 C 0 0 0 0 0 0 5.6523 -0.8549 1.0850 C 0 0 0 0 0 0 4.4835 -0.1099 0.8277 C 0 0 0 0 0 0 7.1006 -3.1530 1.1628 Cl 0 0 0 0 0 0 -2.3310 1.1880 -3.3056 H 0 0 0 0 0 0 -1.4277 2.0720 -4.5295 H 0 0 0 0 0 0 -0.5745 1.1570 -3.2972 H 0 0 0 0 0 0 -2.6791 4.7951 -2.2236 H 0 0 0 0 0 0 -2.6389 4.2793 -3.9081 H 0 0 0 0 0 0 -3.5811 3.3766 -2.7241 H 0 0 0 0 0 0 0.7518 3.2397 -2.5709 H 0 0 0 0 0 0 -0.0542 4.2361 -3.7706 H 0 0 0 0 0 0 -0.0967 4.6986 -2.0740 H 0 0 0 0 0 0 1.0720 3.1345 0.1921 H 0 0 0 0 0 0 -2.0476 -0.2803 -0.9815 H 0 0 0 0 0 0 -1.0388 -1.6629 -0.9247 H 0 0 0 0 0 0 2.4776 -2.6475 -0.2807 H 0 0 0 0 0 0 4.5341 -3.9474 0.1742 H 0 0 0 0 0 0 6.5357 -0.3625 1.4645 H 0 0 0 0 0 0 4.4885 0.9539 1.0164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00125048 > -83.1449 > 0.000130606 > 1 > ZINC00125048-94 $$$$ ZINC00125154 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.5419 1.3697 3.0594 C 0 0 0 0 0 0 -2.1689 1.7113 2.5701 C 0 0 0 0 0 0 -1.0806 2.2903 3.3099 C 0 0 0 0 0 0 -0.8119 2.7521 4.6189 C 0 0 0 0 0 0 0.4880 3.2199 4.9286 C 0 0 0 0 0 0 1.4526 3.2575 3.8989 C 0 0 0 0 0 0 1.2513 2.8417 2.6322 N 0 0 0 0 0 0 -0.0061 2.3773 2.3927 C 0 0 0 0 0 0 -0.5254 1.8789 1.2089 N 0 0 0 0 0 0 -1.8204 1.4826 1.3244 N 0 0 0 0 0 0 0.1290 1.7327 -0.0741 C 0 0 0 0 0 0 0.8421 3.7177 6.2977 C 0 0 0 0 0 0 0.1982 4.6282 6.8129 O 0 0 0 0 0 0 1.8750 3.0794 6.8765 N 0 0 0 0 0 0 2.4774 3.3189 8.1417 C 0 0 0 0 0 0 3.2445 2.2745 8.7025 C 0 0 0 0 0 0 3.8868 2.4468 9.9441 C 0 0 0 0 0 0 3.7751 3.6685 10.6328 C 0 0 0 0 0 0 3.0235 4.7197 10.0768 C 0 0 0 0 0 0 2.3800 4.5504 8.8353 C 0 0 0 0 0 0 4.5633 3.8780 12.1520 Cl 0 0 0 0 0 0 -1.7927 2.6867 5.5757 O 0 0 0 0 0 0 -2.6975 3.7803 5.5299 C 0 0 0 0 0 0 -4.2337 2.1956 2.8957 H 0 0 0 0 0 0 -3.9426 0.4976 2.5417 H 0 0 0 0 0 0 -3.5393 1.1420 4.1253 H 0 0 0 0 0 0 2.4440 3.6376 4.1016 H 0 0 0 0 0 0 0.2379 0.6745 -0.3108 H 0 0 0 0 0 0 1.1166 2.1938 -0.0460 H 0 0 0 0 0 0 -0.4652 2.2171 -0.8489 H 0 0 0 0 0 0 2.2155 2.2732 6.3792 H 0 0 0 0 0 0 3.3425 1.3277 8.1917 H 0 0 0 0 0 0 4.4665 1.6420 10.3715 H 0 0 0 0 0 0 2.9417 5.6594 10.6028 H 0 0 0 0 0 0 1.8217 5.3830 8.4336 H 0 0 0 0 0 0 -2.1811 4.7322 5.6574 H 0 0 0 0 0 0 -3.2422 3.8120 4.5863 H 0 0 0 0 0 0 -3.4254 3.6854 6.3352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00125154 > -10.2641 > 8.93458e-05 > 1 > ZINC00125154-95 $$$$ ZINC00125154 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.8815 0.6467 3.6518 C 0 0 0 0 0 0 -1.8433 1.3434 2.8253 C 0 0 0 0 0 0 -0.7301 2.1348 3.2753 C 0 0 0 0 0 0 -0.1575 2.5841 4.4950 C 0 0 0 0 0 0 1.0388 3.3637 4.4753 C 0 0 0 0 0 0 1.6120 3.7191 3.2264 C 0 0 0 0 0 0 -0.0659 2.5398 2.0939 C 0 0 0 0 0 0 -0.8064 1.9955 1.0599 N 0 0 0 0 0 0 -1.8696 1.2809 1.5121 N 0 0 0 0 0 0 -0.5856 2.0938 -0.3705 C 0 0 0 0 0 0 1.7036 3.8931 5.7209 C 0 0 0 0 0 0 2.3853 4.9092 5.6219 O 0 0 0 0 0 0 1.5791 3.1608 6.8435 N 0 0 0 0 0 0 2.0875 3.4137 8.1480 C 0 0 0 0 0 0 2.0479 2.3439 9.0694 C 0 0 0 0 0 0 2.5175 2.5153 10.3861 C 0 0 0 0 0 0 3.0251 3.7607 10.7978 C 0 0 0 0 0 0 3.0595 4.8359 9.8919 C 0 0 0 0 0 0 2.5910 4.6685 8.5741 C 0 0 0 0 0 0 3.5978 3.9692 12.4098 Cl 0 0 0 0 0 0 -0.7565 2.2218 5.6751 O 0 0 0 0 0 0 -1.8056 3.0942 6.0764 C 0 0 0 0 0 0 -3.7357 1.2965 3.8433 H 0 0 0 0 0 0 -3.2587 -0.2457 3.1500 H 0 0 0 0 0 0 -2.4823 0.3296 4.6154 H 0 0 0 0 0 0 2.5034 4.3329 3.1443 H 0 0 0 0 0 0 0.3773 1.6520 -0.6286 H 0 0 0 0 0 0 -0.5970 3.1402 -0.6771 H 0 0 0 0 0 0 -1.3676 1.5643 -0.9184 H 0 0 0 0 0 0 1.0400 2.3119 6.7593 H 0 0 0 0 0 0 1.6639 1.3764 8.7807 H 0 0 0 0 0 0 2.4902 1.6924 11.0858 H 0 0 0 0 0 0 3.4452 5.7932 10.2120 H 0 0 0 0 0 0 2.6264 5.5260 7.9195 H 0 0 0 0 0 0 -1.4332 4.1040 6.2565 H 0 0 0 0 0 0 -2.5977 3.1456 5.3282 H 0 0 0 0 0 0 -2.2474 2.7325 7.0053 H 0 0 0 0 0 0 1.0531 3.3016 2.0678 N 0 3 0 0 0 0 1.4700 3.5589 1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 26 1 0 0 0 6 38 2 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 27 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 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00125154 > 35.3229 > 0.000128747 > 1 > ZINC00125154-96 $$$$ ZINC00126671 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0047 2.3541 3.9475 C 0 0 0 0 0 0 -1.9543 1.7219 3.1220 C 0 0 0 0 0 0 -1.6260 1.3978 1.7914 C 0 0 0 0 0 0 -0.3472 1.7064 1.2781 C 0 0 0 0 0 0 0.6017 2.3374 2.1108 C 0 0 0 0 0 0 0.2728 2.6618 3.4415 C 0 0 0 0 0 0 0.0097 1.3465 -0.1600 C 0 0 0 0 0 0 -0.9766 1.7725 -1.1614 N 0 0 0 0 0 0 -1.2769 3.0948 -1.3356 C 0 0 0 0 0 0 -0.6502 3.9898 -0.7692 O 0 0 0 0 0 0 -2.3807 3.3375 -2.2825 C 0 0 0 0 0 0 -3.0142 2.3298 -2.9451 C 0 0 0 0 0 0 -2.5506 0.9797 -2.6560 C 0 0 0 0 0 0 -1.5965 0.7290 -1.8267 N 0 0 0 0 0 0 -4.0498 2.6103 -3.8355 N 0 0 0 0 0 0 -4.6517 1.7771 -4.8635 C 0 0 0 0 0 0 -4.7005 2.5456 -6.1890 C 0 0 1 0 0 0 -3.6961 2.8431 -6.4982 H 0 0 0 0 0 0 -5.4015 1.8063 -7.3252 C 0 0 0 0 0 0 -5.9382 2.9285 -8.2044 C 0 0 0 0 0 0 -5.7920 4.1870 -7.3435 C 0 0 0 0 0 0 -5.5055 3.7031 -6.0395 O 0 0 0 0 0 0 -2.8597 4.9802 -2.5592 Cl 0 0 0 0 0 0 -1.2573 2.6068 4.9670 H 0 0 0 0 0 0 -2.9357 1.4884 3.5085 H 0 0 0 0 0 0 -2.3594 0.9139 1.1625 H 0 0 0 0 0 0 1.5815 2.5865 1.7298 H 0 0 0 0 0 0 0.9998 3.1523 4.0724 H 0 0 0 0 0 0 0.1688 0.2679 -0.2046 H 0 0 0 0 0 0 0.9698 1.7971 -0.4174 H 0 0 0 0 0 0 -3.0641 0.1745 -3.1801 H 0 0 0 0 0 0 -4.3100 3.5874 -3.9400 H 0 0 0 0 0 0 -4.0902 0.8544 -5.0049 H 0 0 0 0 0 0 -5.6587 1.4997 -4.5490 H 0 0 0 0 0 0 -4.7336 1.1291 -7.8580 H 0 0 0 0 0 0 -6.2351 1.2204 -6.9355 H 0 0 0 0 0 0 -5.3694 3.0270 -9.1296 H 0 0 0 0 0 0 -6.9804 2.7471 -8.4695 H 0 0 0 0 0 0 -4.9569 4.7970 -7.6918 H 0 0 0 0 0 0 -6.6895 4.8063 -7.3469 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 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 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 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 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00126671 > 17_R_22_16_19_18 > 69.597 > 0.000121858 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC00126671-97 $$$$ ZINC00126675 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2700 0.1884 10.5409 C 0 0 0 0 0 0 2.5968 0.1287 9.1726 C 0 0 0 0 0 0 2.6344 1.3092 8.4055 C 0 0 0 0 0 0 2.3435 2.5555 9.0021 C 0 0 0 0 0 0 2.0191 2.6099 10.3745 C 0 0 0 0 0 0 1.9809 1.4289 11.1413 C 0 0 0 0 0 0 2.3934 3.8330 8.1713 C 0 0 0 0 0 0 1.6292 3.7769 6.9185 N 0 0 0 0 0 0 0.2766 3.5789 6.9275 C 0 0 0 0 0 0 -0.3786 3.5739 7.9694 O 0 0 0 0 0 0 -0.3114 3.4083 5.5862 C 0 0 0 0 0 0 0.4314 3.4718 4.4460 C 0 0 0 0 0 0 1.8529 3.7373 4.6191 C 0 0 0 0 0 0 2.4041 3.8753 5.7759 N 0 0 0 0 0 0 -0.1714 3.3114 3.1991 N 0 0 0 0 0 0 0.4237 3.0248 1.9042 C 0 0 0 0 0 0 -0.2959 1.8364 1.2562 C 0 0 2 0 0 0 -0.2311 0.9528 1.8950 H 0 0 0 0 0 0 0.1793 1.4998 -0.1544 C 0 0 0 0 0 0 -1.0451 0.8660 -0.8023 C 0 0 0 0 0 0 -2.1924 1.1886 0.1599 C 0 0 0 0 0 0 -1.6597 2.1622 1.0459 O 0 0 0 0 0 0 -2.0164 3.1139 5.4841 Cl 0 0 0 0 0 0 2.2369 -0.7171 11.1291 H 0 0 0 0 0 0 2.8157 -0.8230 8.7108 H 0 0 0 0 0 0 2.8845 1.2574 7.3557 H 0 0 0 0 0 0 1.7859 3.5553 10.8427 H 0 0 0 0 0 0 1.7240 1.4749 12.1896 H 0 0 0 0 0 0 3.4418 4.0653 7.9779 H 0 0 0 0 0 0 2.0117 4.6656 8.7647 H 0 0 0 0 0 0 2.4397 3.8172 3.7046 H 0 0 0 0 0 0 -1.1769 3.1619 3.1944 H 0 0 0 0 0 0 1.4842 2.7938 1.9980 H 0 0 0 0 0 0 0.3386 3.9098 1.2722 H 0 0 0 0 0 0 1.0506 0.8443 -0.1566 H 0 0 0 0 0 0 0.4425 2.4123 -0.6911 H 0 0 0 0 0 0 -1.2234 1.2916 -1.7904 H 0 0 0 0 0 0 -0.9312 -0.2125 -0.9175 H 0 0 0 0 0 0 -3.0791 1.5633 -0.3523 H 0 0 0 0 0 0 -2.4781 0.3027 0.7295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 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 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 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 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00126675 > 17_S_22_16_19_18 > 69.555 > 7.39599e-05 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC00126675-98 $$$$ ZINC00127359 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.5221 1.2344 -0.0231 C 0 0 0 0 0 0 1.2072 2.0477 0.0027 C 0 0 0 0 0 0 1.1831 2.9774 -1.2286 C 0 0 0 0 0 0 1.1781 2.8894 1.2957 C 0 0 0 0 0 0 -0.0130 1.0929 -0.0332 C 0 0 0 0 0 0 0.1390 -0.1286 -0.0799 O 0 0 0 0 0 0 -1.4105 1.7225 -0.0086 C 0 0 0 0 0 0 -2.7537 0.4946 -0.0654 S 0 0 0 0 0 0 -4.1645 1.5943 -0.0120 C 0 0 0 0 0 0 -4.0540 2.8701 0.0347 N 0 0 0 0 0 0 -5.2473 3.5291 0.1066 N 0 0 2 0 0 0 -6.4439 2.6800 0.0215 C 0 0 2 0 0 0 -7.0350 2.8128 0.9277 H 0 0 0 0 0 0 -5.8164 0.9931 -0.0427 S 0 0 0 0 0 0 -7.3055 3.0000 -1.1967 C 0 0 0 0 0 0 -8.4050 2.1910 -1.5420 C 0 0 0 0 0 0 -9.1707 2.5347 -2.6682 C 0 0 0 0 0 0 -8.8140 3.6791 -3.4000 C 0 0 0 0 0 0 -7.7068 4.4320 -2.9759 C 0 0 0 0 0 0 -6.9683 4.1105 -1.8958 N 0 0 0 0 0 0 2.5967 0.6227 -0.9237 H 0 0 0 0 0 0 3.3975 1.8837 0.0019 H 0 0 0 0 0 0 2.5926 0.5605 0.8323 H 0 0 0 0 0 0 0.3366 3.6645 -1.2101 H 0 0 0 0 0 0 2.0855 3.5876 -1.2790 H 0 0 0 0 0 0 1.1262 2.4072 -2.1575 H 0 0 0 0 0 0 1.1184 2.2559 2.1824 H 0 0 0 0 0 0 2.0798 3.4951 1.3916 H 0 0 0 0 0 0 0.3311 3.5757 1.3220 H 0 0 0 0 0 0 -1.5206 2.3163 0.8977 H 0 0 0 0 0 0 -1.5172 2.3942 -0.8590 H 0 0 0 0 0 0 -5.3444 4.3070 -0.5468 H 0 0 0 0 0 0 -8.6507 1.3152 -0.9587 H 0 0 0 0 0 0 -10.0162 1.9315 -2.9652 H 0 0 0 0 0 0 -9.3766 3.9766 -4.2723 H 0 0 0 0 0 0 -7.4079 5.3184 -3.5157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 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 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 M END > ZINC00127359 > 12_R_14_11_15_13 > -27.6776 > 0.000106839 > 1 > 11_S_10_12_32 > 12_R_14_11_15_13 > 11_S_10_12_32 > 12_R_14_11_15_13 > ZINC00127359-99 $$$$ ZINC00127362 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.6328 2.1216 0.0527 C 0 0 0 0 0 0 -5.3605 1.2429 0.0438 C 0 0 0 0 0 0 -5.3805 0.3663 -1.2260 C 0 0 0 0 0 0 -5.3764 0.3468 1.2998 C 0 0 0 0 0 0 -4.0938 2.1359 0.0492 C 0 0 0 0 0 0 -4.1841 3.3641 0.0711 O 0 0 0 0 0 0 -2.7298 1.4366 0.0261 C 0 0 0 0 0 0 -1.3264 2.5960 0.0649 S 0 0 0 0 0 0 0.0272 1.4263 0.0178 C 0 0 0 0 0 0 -0.1474 0.1572 -0.0147 N 0 0 0 0 0 0 1.0109 -0.5616 -0.0843 N 0 0 1 0 0 0 2.2490 0.2271 -0.0131 C 0 0 1 0 0 0 2.8287 0.0553 -0.9201 H 0 0 0 0 0 0 1.7073 1.9441 0.0355 S 0 0 0 0 0 0 3.0989 -0.1228 1.2051 C 0 0 0 0 0 0 4.2392 0.6334 1.5373 C 0 0 0 0 0 0 4.9918 0.2636 2.6641 C 0 0 0 0 0 0 4.5813 -0.8536 3.4095 C 0 0 0 0 0 0 3.4359 -1.5543 2.9980 C 0 0 0 0 0 0 2.7095 -1.2076 1.9175 N 0 0 0 0 0 0 -6.6735 2.7757 -0.8198 H 0 0 0 0 0 0 -7.5397 1.5166 0.0478 H 0 0 0 0 0 0 -6.6724 2.7596 0.9372 H 0 0 0 0 0 0 -4.5687 -0.3618 -1.2372 H 0 0 0 0 0 0 -6.3117 -0.1962 -1.3016 H 0 0 0 0 0 0 -5.2943 0.9719 -2.1298 H 0 0 0 0 0 0 -5.2857 0.9382 2.2125 H 0 0 0 0 0 0 -6.3080 -0.2156 1.3706 H 0 0 0 0 0 0 -4.5656 -0.3825 1.2965 H 0 0 0 0 0 0 -2.6538 0.8289 -0.8744 H 0 0 0 0 0 0 -2.6531 0.7689 0.8829 H 0 0 0 0 0 0 1.0718 -1.3365 0.5771 H 0 0 0 0 0 0 4.5260 1.4896 0.9436 H 0 0 0 0 0 0 5.8679 0.8266 2.9512 H 0 0 0 0 0 0 5.1322 -1.1698 4.2828 H 0 0 0 0 0 0 3.0952 -2.4189 3.5485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 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 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 M END > ZINC00127362 > 12_S_14_11_15_13 > -27.6776 > 6.91458e-05 > 1 > 11_R_10_12_32 > 12_S_14_11_15_13 > 11_R_10_12_32 > 12_S_14_11_15_13 > ZINC00127362-100 $$$$ ZINC00128289 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.6713 1.9812 -5.8595 C 0 0 0 0 0 0 3.1579 1.8018 -5.6135 C 0 0 0 0 0 0 2.8183 0.3035 -5.6928 C 0 0 0 0 0 0 2.3144 2.5582 -6.6618 C 0 0 0 0 0 0 2.7926 2.1684 -4.2759 O 0 0 0 0 0 0 2.9379 3.4072 -3.7575 C 0 0 0 0 0 0 3.3568 4.3939 -4.3579 O 0 0 0 0 0 0 2.5052 3.3664 -2.4480 N 0 0 0 0 0 0 2.6342 4.4488 -1.4676 C 0 0 1 0 0 0 1.8129 5.1348 -1.6792 H 0 0 0 0 0 0 2.4619 3.9339 -0.0252 C 0 0 0 0 0 0 1.2594 3.0199 0.1524 C 0 0 0 0 0 0 1.4384 1.6249 0.2731 C 0 0 0 0 0 0 0.3223 0.7795 0.4241 C 0 0 0 0 0 0 -0.9757 1.3245 0.4567 C 0 0 0 0 0 0 -1.1575 2.7160 0.3399 C 0 0 0 0 0 0 -0.0424 3.5628 0.1888 C 0 0 0 0 0 0 3.9125 5.2206 -1.6388 C 0 0 0 0 0 0 5.1613 4.7465 -1.5549 N 0 0 0 0 0 0 5.9865 5.8220 -1.7952 N 0 0 0 0 0 0 5.1704 6.8554 -2.0070 C 0 0 0 0 0 0 3.8539 6.5527 -1.8921 O 0 0 0 0 0 0 5.6169 8.5636 -2.3803 S 0 0 0 0 0 0 5.2604 1.4651 -5.1008 H 0 0 0 0 0 0 4.9628 1.5822 -6.8313 H 0 0 0 0 0 0 4.9682 3.0302 -5.8458 H 0 0 0 0 0 0 1.7585 0.1262 -5.5059 H 0 0 0 0 0 0 3.0521 -0.1074 -6.6755 H 0 0 0 0 0 0 3.3803 -0.2701 -4.9548 H 0 0 0 0 0 0 2.5369 3.6253 -6.6749 H 0 0 0 0 0 0 2.5073 2.1825 -7.6669 H 0 0 0 0 0 0 1.2474 2.4472 -6.4673 H 0 0 0 0 0 0 2.1569 2.4760 -2.1308 H 0 0 0 0 0 0 2.3780 4.7770 0.6619 H 0 0 0 0 0 0 3.3603 3.3930 0.2769 H 0 0 0 0 0 0 2.4302 1.1955 0.2507 H 0 0 0 0 0 0 0.4617 -0.2880 0.5169 H 0 0 0 0 0 0 -1.8317 0.6756 0.5737 H 0 0 0 0 0 0 -2.1535 3.1341 0.3666 H 0 0 0 0 0 0 -0.1929 4.6291 0.0989 H 0 0 0 0 0 0 6.9248 8.3101 -2.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 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 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 22 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 23 1 0 0 0 23 41 1 0 0 0 M END > ZINC00128289 > 9_S_8_18_11_10 > -35.9314 > 4.29945e-05 > 1 > 9_S_8_18_11_10 > 9_S_8_18_11_10 > ZINC00128289-101 $$$$ ZINC00130215 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.9414 1.2464 -2.7157 C 0 0 0 0 0 0 1.8362 0.1703 -1.5972 C 0 0 0 0 0 0 2.1720 0.7551 -0.1916 C 0 0 1 0 0 0 3.2392 0.9090 -0.0266 H 0 0 0 0 0 0 1.3355 2.0041 0.1596 C 0 0 0 0 0 0 -0.0702 1.4210 0.3748 C 0 0 0 0 0 0 0.1496 -0.0915 0.1375 C 0 0 2 0 0 0 -0.6173 -0.7062 0.6103 H 0 0 0 0 0 0 1.5351 -0.2604 0.7484 C 0 0 0 0 0 0 0.3789 -0.4304 -1.3713 C 0 0 2 0 0 0 0.2917 -1.9594 -1.6259 C 0 0 0 0 0 0 -0.5644 0.2560 -2.2725 N 0 0 0 0 0 0 -1.9247 0.2476 -2.3228 C 0 0 0 0 0 0 -3.0076 -0.5651 -1.3593 S 0 0 0 0 0 0 -2.3818 1.0500 -3.3141 N 0 0 0 0 0 0 -1.6022 1.7950 -4.1502 N 0 0 0 0 0 0 -2.1937 2.5224 -5.0314 C 0 0 0 0 0 0 -1.4522 3.3717 -5.9835 C 0 0 0 0 0 0 -2.1716 4.1371 -6.9241 C 0 0 0 0 0 0 -1.4635 4.9457 -7.8293 C 0 0 0 0 0 0 -0.0616 4.9620 -7.7637 C 0 0 0 0 0 0 0.5737 4.1686 -6.7952 C 0 0 0 0 0 0 -0.1009 3.3933 -5.9271 N 0 0 0 0 0 0 2.9143 -0.8840 -1.9617 C 0 0 0 0 0 0 2.9320 1.7015 -2.7275 H 0 0 0 0 0 0 1.7791 0.8076 -3.7012 H 0 0 0 0 0 0 1.2263 2.0620 -2.6152 H 0 0 0 0 0 0 1.3631 2.7912 -0.5914 H 0 0 0 0 0 0 1.6978 2.4498 1.0870 H 0 0 0 0 0 0 -0.8155 1.8727 -0.2780 H 0 0 0 0 0 0 -0.4009 1.5991 1.3987 H 0 0 0 0 0 0 1.5810 0.0325 1.7990 H 0 0 0 0 0 0 1.9329 -1.2705 0.6644 H 0 0 0 0 0 0 -0.6946 -2.3570 -1.3955 H 0 0 0 0 0 0 0.4948 -2.2022 -2.6687 H 0 0 0 0 0 0 0.9820 -2.5300 -1.0076 H 0 0 0 0 0 0 -0.1304 0.8544 -2.9617 H 0 0 0 0 0 0 -3.3828 1.1152 -3.4352 H 0 0 0 0 0 0 -3.2828 2.5263 -5.0935 H 0 0 0 0 0 0 -3.2511 4.1100 -6.9573 H 0 0 0 0 0 0 -1.9871 5.5432 -8.5613 H 0 0 0 0 0 0 0.5201 5.5698 -8.4411 H 0 0 0 0 0 0 1.6508 4.1561 -6.7154 H 0 0 0 0 0 0 3.0268 -1.6687 -1.2159 H 0 0 0 0 0 0 2.6967 -1.3650 -2.9155 H 0 0 0 0 0 0 3.8956 -0.4191 -2.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00130215 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > 16.8943 > 7.27357e-05 > 1 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > 3_S_2_9_5_4 > 7_R_10_9_6_8 > 10_R_12_2_7_11 > ZINC00130215-102 $$$$ ZINC00132231 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7850 5.0708 0.0489 C 0 0 0 0 0 0 -2.5671 3.6407 0.0290 N 0 0 0 0 0 0 -3.5030 2.6261 0.0180 C 0 0 0 0 0 0 -2.7946 1.4632 0.0002 C 0 0 0 0 0 0 -1.4177 1.8396 0.0013 C 0 0 0 0 0 0 -1.2979 3.1698 0.0189 N 0 0 0 0 0 0 -0.2791 0.8554 -0.0153 C 0 0 0 0 0 0 -0.4402 -0.3642 -0.0313 O 0 0 0 0 0 0 0.9201 1.4541 -0.0106 N 0 0 0 0 0 0 2.1137 0.8110 -0.0228 N 0 0 0 0 0 0 3.1729 1.5388 -0.0160 C 0 0 0 0 0 0 4.5240 0.9557 -0.0278 C 0 0 0 0 0 0 4.7302 -0.4424 -0.0473 C 0 0 0 0 0 0 6.0344 -0.9752 -0.0582 C 0 0 0 0 0 0 7.1602 -0.1156 -0.0499 C 0 0 0 0 0 0 6.9493 1.2768 -0.0304 C 0 0 0 0 0 0 5.6460 1.8107 -0.0195 C 0 0 0 0 0 0 8.4678 -0.5477 -0.0595 O 0 0 0 0 0 0 8.7103 -1.9469 -0.0790 C 0 0 0 0 0 0 -3.6156 -0.3862 -0.0224 Br 0 0 0 0 0 0 -2.3297 5.5001 0.9418 H 0 0 0 0 0 0 -2.3348 5.5241 -0.8347 H 0 0 0 0 0 0 -3.8530 5.2900 0.0549 H 0 0 0 0 0 0 -4.5673 2.8088 0.0235 H 0 0 0 0 0 0 0.9234 2.4649 0.0030 H 0 0 0 0 0 0 3.0906 2.6271 -0.0011 H 0 0 0 0 0 0 3.8864 -1.1185 -0.0540 H 0 0 0 0 0 0 6.1413 -2.0489 -0.0730 H 0 0 0 0 0 0 7.8010 1.9412 -0.0239 H 0 0 0 0 0 0 5.5175 2.8832 -0.0046 H 0 0 0 0 0 0 9.7854 -2.1257 -0.0846 H 0 0 0 0 0 0 8.2998 -2.4351 0.8059 H 0 0 0 0 0 0 8.2947 -2.4111 -0.9744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00132231 > 33.6427 > 0.000196363 > 1 > ZINC00132231-103 $$$$ ZINC00132260 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1377 4.6830 0.0167 C 0 0 0 0 0 0 -0.5656 3.3549 0.0270 N 0 0 0 0 0 0 -1.2104 2.1360 0.0525 C 0 0 0 0 0 0 -0.2455 1.1697 0.0524 C 0 0 0 0 0 0 0.9768 1.9009 0.0255 C 0 0 0 0 0 0 0.7761 3.2169 0.0103 N 0 0 0 0 0 0 2.3040 1.1960 0.0168 C 0 0 0 0 0 0 2.3907 -0.0332 0.0328 O 0 0 0 0 0 0 3.3419 2.0409 -0.0094 N 0 0 0 0 0 0 4.6490 1.6791 -0.0230 N 0 0 0 0 0 0 5.5190 2.6244 -0.0475 C 0 0 0 0 0 0 6.9847 2.4126 -0.0651 C 0 0 0 0 0 0 7.7807 3.5806 -0.0686 C 0 0 0 0 0 0 9.1825 3.5026 -0.0841 C 0 0 0 0 0 0 9.8128 2.2497 -0.0967 C 0 0 0 0 0 0 9.0389 1.0757 -0.0941 C 0 0 0 0 0 0 7.6202 1.1349 -0.0785 C 0 0 0 0 0 0 6.8420 -0.0049 -0.0777 O 0 0 0 0 0 0 7.4669 -1.2796 -0.0782 C 0 0 0 0 0 0 10.2881 5.1914 -0.0882 Br 0 0 0 0 0 0 -0.8229 5.2114 -0.8834 H 0 0 0 0 0 0 -2.2261 4.6243 0.0324 H 0 0 0 0 0 0 -0.7986 5.2356 0.8933 H 0 0 0 0 0 0 -2.2878 2.0575 0.0685 H 0 0 0 0 0 0 -0.3734 0.0970 0.0688 H 0 0 0 0 0 0 3.1161 3.0259 -0.0200 H 0 0 0 0 0 0 5.1729 3.6594 -0.0551 H 0 0 0 0 0 0 7.3221 4.5585 -0.0587 H 0 0 0 0 0 0 10.8914 2.1911 -0.1088 H 0 0 0 0 0 0 9.5660 0.1346 -0.1051 H 0 0 0 0 0 0 8.0720 -1.4279 -0.9734 H 0 0 0 0 0 0 8.0850 -1.4224 0.8090 H 0 0 0 0 0 0 6.6981 -2.0523 -0.0702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00132260 > 25.3106 > 9.66868e-05 > 1 > ZINC00132260-104 $$$$ ZINC00132363 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.8523 -2.3532 -0.0063 C 0 0 0 0 0 0 -3.6861 -0.9163 0.0194 N 0 0 0 0 0 0 -4.6576 0.0635 0.0530 C 0 0 0 0 0 0 -3.9917 1.2513 0.0664 C 0 0 0 0 0 0 -2.6021 0.9254 0.0395 C 0 0 0 0 0 0 -2.4348 -0.3998 0.0111 N 0 0 0 0 0 0 -1.4999 1.9507 0.0434 C 0 0 0 0 0 0 -1.7080 3.1629 0.0717 O 0 0 0 0 0 0 -0.2812 1.3936 0.0129 N 0 0 0 0 0 0 0.8919 2.0740 0.0081 N 0 0 0 0 0 0 1.9738 1.3806 -0.0223 C 0 0 0 0 0 0 3.3394 1.9551 -0.0321 C 0 0 0 0 0 0 4.4060 1.0263 -0.0464 C 0 0 0 0 0 0 5.7448 1.4551 -0.0560 C 0 0 0 0 0 0 6.0352 2.8281 -0.0517 C 0 0 0 0 0 0 4.9883 3.7669 -0.0380 C 0 0 0 0 0 0 3.6304 3.3518 -0.0281 C 0 0 0 0 0 0 2.5887 4.2579 -0.0165 O 0 0 0 0 0 0 2.8721 5.6485 0.0005 C 0 0 0 0 0 0 -4.8803 3.0688 0.1151 Br 0 0 0 0 0 0 -3.3969 -2.7603 -0.9095 H 0 0 0 0 0 0 -3.3710 -2.7951 0.8667 H 0 0 0 0 0 0 -4.9116 -2.6109 0.0041 H 0 0 0 0 0 0 -5.7145 -0.1575 0.0642 H 0 0 0 0 0 0 -0.2445 0.3841 -0.0084 H 0 0 0 0 0 0 1.9019 0.2919 -0.0416 H 0 0 0 0 0 0 4.2045 -0.0352 -0.0497 H 0 0 0 0 0 0 6.5472 0.7312 -0.0667 H 0 0 0 0 0 0 7.0621 3.1645 -0.0592 H 0 0 0 0 0 0 5.2593 4.8110 -0.0360 H 0 0 0 0 0 0 3.4208 5.9555 -0.8907 H 0 0 0 0 0 0 1.9334 6.2024 0.0151 H 0 0 0 0 0 0 3.4341 5.9311 0.8915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00132363 > 45.6661 > 0.000157957 > 1 > ZINC00132363-105 $$$$ ZINC00134757 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.3558 -2.4449 4.6380 C 0 0 0 0 0 0 3.2081 -1.4651 4.9239 C 0 0 0 0 0 0 3.7091 -0.1880 5.6144 C 0 0 0 0 0 0 2.4214 -1.1430 3.6604 C 0 0 0 0 0 0 1.0550 -1.4913 3.5725 C 0 0 0 0 0 0 0.3199 -1.1947 2.4074 C 0 0 0 0 0 0 0.9538 -0.5474 1.3297 C 0 0 0 0 0 0 2.3153 -0.1993 1.4042 C 0 0 0 0 0 0 3.0482 -0.4974 2.5701 C 0 0 0 0 0 0 0.0230 -0.1351 -0.1446 S 0 0 0 0 0 0 -1.3229 -0.7223 -0.0754 O 0 0 0 0 0 0 0.8804 -0.3086 -1.3252 O 0 0 0 0 0 0 -0.1956 1.5715 -0.0215 N 0 0 0 0 0 0 -0.6375 2.3075 1.0152 C 0 0 0 0 0 0 -1.5081 1.7708 1.9901 C 0 0 0 0 0 0 -1.9474 2.5640 3.0672 C 0 0 0 0 0 0 -1.5257 3.9013 3.1745 C 0 0 0 0 0 0 -0.6675 4.4486 2.1997 C 0 0 0 0 0 0 -0.2288 3.6544 1.1227 C 0 0 0 0 0 0 -0.1509 6.0921 2.3269 Cl 0 0 0 0 0 0 -1.9515 4.6656 4.2203 O 0 0 0 0 0 0 4.8776 -2.7171 5.5558 H 0 0 0 0 0 0 3.9797 -3.3651 4.1894 H 0 0 0 0 0 0 5.0911 -2.0199 3.9546 H 0 0 0 0 0 0 2.5302 -1.9610 5.6206 H 0 0 0 0 0 0 2.8785 0.4772 5.8531 H 0 0 0 0 0 0 4.2208 -0.4216 6.5483 H 0 0 0 0 0 0 4.4069 0.3653 4.9857 H 0 0 0 0 0 0 0.5627 -1.9875 4.3966 H 0 0 0 0 0 0 -0.7250 -1.4594 2.3346 H 0 0 0 0 0 0 2.7863 0.2930 0.5659 H 0 0 0 0 0 0 4.0933 -0.2289 2.6240 H 0 0 0 0 0 0 0.2582 2.0643 -0.7732 H 0 0 0 0 0 0 -1.8614 0.7526 1.9202 H 0 0 0 0 0 0 -2.6132 2.1470 3.8086 H 0 0 0 0 0 0 0.4302 4.0914 0.3874 H 0 0 0 0 0 0 -1.6075 5.5470 4.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00134757 > -15.7127 > 0.000110155 > 1 > ZINC00134757-106 $$$$ ZINC00137004 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.5669 -0.7058 2.3662 C 0 0 0 0 0 0 -5.1297 -0.9269 1.8570 C 0 0 0 0 0 0 -4.7661 -0.2720 0.4932 C 0 0 0 0 0 0 -4.9529 1.2725 0.5408 C 0 0 0 0 0 0 -4.0626 2.0152 1.5539 C 0 0 0 0 0 0 -5.6223 -0.8502 -0.5694 C 0 0 0 0 0 0 -6.3072 -1.3331 -1.4574 C 0 0 0 0 0 0 -3.3579 -0.6109 0.2530 N 0 0 0 0 0 0 -2.5719 -0.3077 -0.7945 C 0 0 0 0 0 0 -2.9157 0.4068 -1.7329 O 0 0 0 0 0 0 -1.1811 -0.8512 -0.7337 C 0 0 0 0 0 0 -0.0516 -0.2127 -1.1537 C 0 0 0 0 0 0 1.0022 -1.0597 -1.0057 O 0 0 0 0 0 0 0.5350 -2.2893 -0.5142 N 0 0 0 0 0 0 -0.7767 -2.1649 -0.3649 C 0 0 0 0 0 0 -1.5665 -3.3179 0.0706 C 0 0 0 0 0 0 -1.8585 -4.3315 -0.8666 C 0 0 0 0 0 0 -2.6260 -5.4522 -0.4939 C 0 0 0 0 0 0 -3.1049 -5.5671 0.8247 C 0 0 0 0 0 0 -2.8127 -4.5629 1.7676 C 0 0 0 0 0 0 -2.0443 -3.4411 1.3971 C 0 0 0 0 0 0 -1.7216 -2.2264 2.5842 Cl 0 0 0 0 0 0 0.2370 1.1414 -1.7079 C 0 0 0 0 0 0 -7.3133 -1.0697 1.6599 H 0 0 0 0 0 0 -6.7240 -1.2377 3.3046 H 0 0 0 0 0 0 -6.7693 0.3476 2.5579 H 0 0 0 0 0 0 -4.9649 -2.0043 1.7910 H 0 0 0 0 0 0 -4.4404 -0.5843 2.6295 H 0 0 0 0 0 0 -4.7613 1.6963 -0.4466 H 0 0 0 0 0 0 -5.9958 1.5181 0.7431 H 0 0 0 0 0 0 -3.0032 1.8434 1.3635 H 0 0 0 0 0 0 -4.2316 3.0901 1.4915 H 0 0 0 0 0 0 -4.2761 1.7136 2.5787 H 0 0 0 0 0 0 -6.8952 -1.7449 -2.2458 H 0 0 0 0 0 0 -2.9131 -1.1224 0.9986 H 0 0 0 0 0 0 -1.4872 -4.2425 -1.8779 H 0 0 0 0 0 0 -2.8442 -6.2233 -1.2195 H 0 0 0 0 0 0 -3.6927 -6.4266 1.1142 H 0 0 0 0 0 0 -3.1775 -4.6526 2.7805 H 0 0 0 0 0 0 1.3080 1.2888 -1.8463 H 0 0 0 0 0 0 -0.2518 1.2712 -2.6734 H 0 0 0 0 0 0 -0.1300 1.9180 -1.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 3 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 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 23 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00137004 > -1.94818 > 5.08593e-05 > 1 > ZINC00137004-107 $$$$ ZINC00138080 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.2618 7.9423 1.1342 C 0 0 0 0 0 0 -4.9060 8.4418 0.7242 C 0 0 0 0 0 0 -3.7142 7.5544 0.8690 C 0 0 0 0 0 0 -3.8649 6.4127 1.3218 O 0 0 0 0 0 0 -2.5022 8.0751 0.4669 N 0 0 0 0 0 0 -2.3517 9.3632 -0.0271 C 0 0 0 0 0 0 -0.9494 10.1268 -0.5176 S 0 0 0 0 0 0 -3.5143 10.0688 -0.1175 N 0 0 0 0 0 0 -3.4621 11.0134 -0.4743 H 0 0 0 0 0 0 -4.7632 9.6327 0.2458 N 0 0 0 0 0 0 -1.3580 7.3214 0.6632 N 0 0 0 0 0 0 -1.1636 6.2499 -0.0316 C 0 0 0 0 0 0 0.0243 5.3982 0.1596 C 0 0 0 0 0 0 -0.1162 4.0365 0.5581 C 0 0 0 0 0 0 -1.3820 3.4454 0.8156 C 0 0 0 0 0 0 -1.4847 2.0972 1.2079 C 0 0 0 0 0 0 -0.3265 1.3142 1.3534 C 0 0 0 0 0 0 0.9362 1.8837 1.1117 C 0 0 0 0 0 0 1.0446 3.2346 0.7203 C 0 0 0 0 0 0 2.3201 3.7817 0.4949 C 0 0 0 0 0 0 2.4565 5.1235 0.1046 C 0 0 0 0 0 0 1.3165 5.9442 -0.0699 C 0 0 0 0 0 0 1.4088 7.2548 -0.4942 O 0 0 0 0 0 0 2.6692 7.9051 -0.4442 C 0 0 0 0 0 0 -6.2665 7.6728 2.1905 H 0 0 0 0 0 0 -7.0323 8.6965 0.9741 H 0 0 0 0 0 0 -6.5322 7.0550 0.5616 H 0 0 0 0 0 0 -1.9031 5.9308 -0.7668 H 0 0 0 0 0 0 -2.2981 4.0125 0.7308 H 0 0 0 0 0 0 -2.4565 1.6664 1.4020 H 0 0 0 0 0 0 -0.4059 0.2801 1.6561 H 0 0 0 0 0 0 1.8223 1.2774 1.2321 H 0 0 0 0 0 0 3.2042 3.1732 0.6178 H 0 0 0 0 0 0 3.4528 5.4985 -0.0702 H 0 0 0 0 0 0 3.3547 7.5016 -1.1900 H 0 0 0 0 0 0 2.5313 8.9641 -0.6627 H 0 0 0 0 0 0 3.1212 7.8291 0.5456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00138080 > 63.5958 > 9.15052e-05 > 1 > ZINC00138080-108 $$$$ ZINC00140556 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5794 1.7424 -9.5975 C 0 0 0 0 0 0 -3.8021 1.0729 -9.7875 C 0 0 0 0 0 0 -4.2913 0.2154 -8.7850 C 0 0 0 0 0 0 -3.5619 0.0265 -7.5953 C 0 0 0 0 0 0 -2.3321 0.6932 -7.3913 C 0 0 0 0 0 0 -1.8472 1.5557 -8.4085 C 0 0 0 0 0 0 -1.6747 0.4591 -6.2022 O 0 0 0 0 0 0 -0.4376 1.1193 -5.9641 C 0 0 0 0 0 0 0.1365 0.7490 -4.6095 C 0 0 0 0 0 0 0.9398 -0.3085 -4.5802 N 0 0 0 0 0 0 1.3528 -0.5639 -3.3624 C 0 0 0 0 0 0 1.0789 0.0671 -2.2443 N 0 0 0 0 0 0 0.2658 1.1012 -2.4308 C 0 0 0 0 0 0 -0.2354 1.5093 -3.5877 N 0 0 0 0 0 0 -0.0859 1.8450 -1.2967 N 0 0 0 0 0 0 0.5964 1.6936 -0.0023 C 0 0 0 0 0 0 -0.3840 1.6950 1.1833 C 0 0 0 0 0 0 -1.2687 2.9449 1.1669 C 0 0 0 0 0 0 -1.9834 3.0394 -0.1842 C 0 0 0 0 0 0 -0.9798 3.0122 -1.3505 C 0 0 0 0 0 0 2.1850 -1.6305 -3.2484 N 0 0 0 0 0 0 -4.1908 -1.0332 -6.3851 Cl 0 0 0 0 0 0 -2.2014 2.4015 -10.3662 H 0 0 0 0 0 0 -4.3643 1.2156 -10.6993 H 0 0 0 0 0 0 -5.2292 -0.3017 -8.9246 H 0 0 0 0 0 0 -0.9150 2.0888 -8.3058 H 0 0 0 0 0 0 -0.5763 2.2012 -6.0031 H 0 0 0 0 0 0 0.2847 0.8525 -6.7375 H 0 0 0 0 0 0 1.1884 0.7799 0.0472 H 0 0 0 0 0 0 1.3074 2.5135 0.1023 H 0 0 0 0 0 0 -1.0073 0.8007 1.1392 H 0 0 0 0 0 0 0.1685 1.6395 2.1218 H 0 0 0 0 0 0 -0.6583 3.8344 1.3273 H 0 0 0 0 0 0 -1.9949 2.9074 1.9793 H 0 0 0 0 0 0 -2.5804 3.9509 -0.2295 H 0 0 0 0 0 0 -2.6825 2.2084 -0.2893 H 0 0 0 0 0 0 -0.3652 3.9126 -1.3380 H 0 0 0 0 0 0 -1.5473 3.0475 -2.2805 H 0 0 0 0 0 0 2.2967 -2.0024 -2.3205 H 0 0 0 0 0 0 2.1843 -2.2722 -4.0229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 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 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00140556 > -179.745 > 0.000114845 > 1 > ZINC00140556-109 $$$$ ZINC00141171 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.6163 -4.2946 0.3378 C 0 0 0 0 0 0 -5.8464 -4.9296 0.6008 C 0 0 0 0 0 0 -6.4499 -4.8085 1.8655 C 0 0 0 0 0 0 -5.8230 -4.0511 2.8705 C 0 0 0 0 0 0 -4.5935 -3.4159 2.6088 C 0 0 0 0 0 0 -3.9771 -3.5284 1.3459 C 0 0 0 0 0 0 -2.7777 -2.8733 1.1834 O 0 0 0 0 0 0 -2.1255 -2.9551 -0.0794 C 0 0 0 0 0 0 -0.8271 -2.1700 -0.0862 C 0 0 0 0 0 0 0.2754 -2.8506 0.2069 N 0 0 0 0 0 0 1.3311 -2.0728 0.2185 C 0 0 0 0 0 0 1.4168 -0.7880 -0.0375 N 0 0 0 0 0 0 0.2363 -0.2447 -0.3145 C 0 0 0 0 0 0 -0.9263 -0.8779 -0.3709 N 0 0 0 0 0 0 0.2190 1.1275 -0.5990 N 0 0 0 0 0 0 -0.9932 1.8431 -1.0272 C 0 0 0 0 0 0 -1.1463 3.2081 -0.3336 C 0 0 0 0 0 0 0.1045 4.0707 -0.5251 C 0 0 0 0 0 0 1.3313 3.2969 -0.0340 C 0 0 0 0 0 0 1.4441 1.9309 -0.7332 C 0 0 0 0 0 0 2.5012 -2.6935 0.5175 N 0 0 0 0 0 0 -7.6311 -5.4199 2.1137 F 0 0 0 0 0 0 -4.1889 -4.4141 -0.6455 H 0 0 0 0 0 0 -6.3327 -5.5129 -0.1669 H 0 0 0 0 0 0 -6.2873 -3.9590 3.8410 H 0 0 0 0 0 0 -4.1164 -2.8351 3.3848 H 0 0 0 0 0 0 -2.7756 -2.5622 -0.8631 H 0 0 0 0 0 0 -1.9113 -3.9973 -0.3229 H 0 0 0 0 0 0 -0.9443 1.9768 -2.1081 H 0 0 0 0 0 0 -1.8988 1.2670 -0.8378 H 0 0 0 0 0 0 -1.3287 3.0548 0.7310 H 0 0 0 0 0 0 -2.0224 3.7268 -0.7243 H 0 0 0 0 0 0 0.0051 5.0106 0.0186 H 0 0 0 0 0 0 0.2229 4.3246 -1.5792 H 0 0 0 0 0 0 1.2654 3.1472 1.0447 H 0 0 0 0 0 0 2.2364 3.8794 -0.2091 H 0 0 0 0 0 0 2.3182 1.4181 -0.3321 H 0 0 0 0 0 0 1.6425 2.0713 -1.7960 H 0 0 0 0 0 0 3.3516 -2.1902 0.3300 H 0 0 0 0 0 0 2.5066 -3.6990 0.5096 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 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 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00141171 > -187.588 > 0.000113064 > 1 > ZINC00141171-110 $$$$ ZINC00141414 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.4197 6.7519 1.9732 C 0 0 0 0 0 0 -2.6972 5.4337 1.7665 C 0 0 0 0 0 0 -1.4950 5.4003 1.0296 C 0 0 0 0 0 0 -0.8167 4.1830 0.8309 C 0 0 0 0 0 0 -1.3341 2.9834 1.3648 C 0 0 0 0 0 0 -2.5303 3.0200 2.1106 C 0 0 0 0 0 0 -3.2138 4.2356 2.3089 C 0 0 0 0 0 0 -4.6856 4.2336 3.2139 Cl 0 0 0 0 0 0 -0.7121 1.8063 1.1747 N 0 0 0 0 0 0 0.1203 1.2580 -0.2316 S 0 0 0 0 0 0 0.1557 -0.2057 -0.1037 O 0 0 0 0 0 0 1.3625 2.0440 -0.2877 O 0 0 0 0 0 0 -0.9649 1.7274 -1.5870 C 0 0 0 0 0 0 -0.4450 2.5835 -2.5765 C 0 0 0 0 0 0 -1.2411 3.0011 -3.6576 C 0 0 0 0 0 0 -2.5786 2.5442 -3.7328 C 0 0 0 0 0 0 -3.1025 1.6913 -2.7415 C 0 0 0 0 0 0 -2.3039 1.2700 -1.6481 C 0 0 0 0 0 0 -2.7741 0.4540 -0.6384 O 0 0 0 0 0 0 -4.1066 -0.0303 -0.7172 C 0 0 0 0 0 0 -0.6532 3.8390 -4.5788 O 0 0 0 0 0 0 -1.4263 4.2630 -5.6922 C 0 0 0 0 0 0 -3.5032 6.9748 3.0373 H 0 0 0 0 0 0 -2.8925 7.5779 1.4955 H 0 0 0 0 0 0 -4.4247 6.7036 1.5529 H 0 0 0 0 0 0 -1.0819 6.3079 0.6142 H 0 0 0 0 0 0 0.1086 4.1846 0.2721 H 0 0 0 0 0 0 -2.9439 2.1146 2.5294 H 0 0 0 0 0 0 -1.0927 1.0218 1.6781 H 0 0 0 0 0 0 0.5782 2.9218 -2.5035 H 0 0 0 0 0 0 -3.2289 2.8370 -4.5431 H 0 0 0 0 0 0 -4.1297 1.3779 -2.8442 H 0 0 0 0 0 0 -4.3057 -0.6726 0.1406 H 0 0 0 0 0 0 -4.8298 0.7859 -0.6913 H 0 0 0 0 0 0 -4.2628 -0.6267 -1.6172 H 0 0 0 0 0 0 -2.2983 4.8375 -5.3767 H 0 0 0 0 0 0 -0.8189 4.9086 -6.3265 H 0 0 0 0 0 0 -1.7502 3.4161 -6.2987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 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 21 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 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00141414 > 4.42453 > 7.10796e-05 > 1 > ZINC00141414-111 $$$$ ZINC00144466 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.0476 -3.1860 -6.9532 C 0 0 0 0 0 0 5.7063 -2.4476 -5.7766 C 0 0 0 0 0 0 7.0240 -1.7924 -6.2026 C 0 0 0 0 0 0 4.8612 -1.3959 -5.3207 O 0 0 0 0 0 0 3.7738 -1.6771 -4.5200 C 0 0 0 0 0 0 3.4354 -2.9637 -4.0333 C 0 0 0 0 0 0 2.3038 -3.1431 -3.2150 C 0 0 0 0 0 0 1.4940 -2.0434 -2.8612 C 0 0 0 0 0 0 1.8209 -0.7645 -3.3536 C 0 0 0 0 0 0 2.9533 -0.5871 -4.1706 C 0 0 0 0 0 0 0.4121 -2.1832 -2.0755 N 0 0 0 0 0 0 0.1064 -3.3324 -0.8281 S 0 0 0 0 0 0 -0.0129 -4.6377 -1.4937 O 0 0 0 0 0 0 -1.0030 -2.7545 -0.0574 O 0 0 0 0 0 0 1.5993 -3.2835 0.1626 C 0 0 0 0 0 0 1.8284 -2.1824 1.0108 C 0 0 0 0 0 0 3.0093 -2.1283 1.7794 C 0 0 0 0 0 0 3.9526 -3.1726 1.6965 C 0 0 0 0 0 0 3.7175 -4.2737 0.8481 C 0 0 0 0 0 0 2.5376 -4.3316 0.0784 C 0 0 0 0 0 0 5.3969 -3.1033 2.6348 Cl 0 0 0 0 0 0 5.6985 -3.9719 -7.3364 H 0 0 0 0 0 0 4.1058 -3.6524 -6.6663 H 0 0 0 0 0 0 4.8344 -2.5003 -7.7737 H 0 0 0 0 0 0 5.9396 -3.1416 -4.9687 H 0 0 0 0 0 0 7.4837 -1.2669 -5.3652 H 0 0 0 0 0 0 7.7376 -2.5348 -6.5603 H 0 0 0 0 0 0 6.8645 -1.0670 -7.0009 H 0 0 0 0 0 0 4.0200 -3.8360 -4.2780 H 0 0 0 0 0 0 2.0607 -4.1397 -2.8781 H 0 0 0 0 0 0 1.2150 0.0947 -3.1060 H 0 0 0 0 0 0 3.1987 0.3986 -4.5379 H 0 0 0 0 0 0 -0.2262 -1.4056 -2.0451 H 0 0 0 0 0 0 1.0964 -1.3897 1.0650 H 0 0 0 0 0 0 3.1935 -1.2877 2.4327 H 0 0 0 0 0 0 4.4428 -5.0723 0.7897 H 0 0 0 0 0 0 2.3472 -5.1713 -0.5742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00144466 > -16.6493 > 0.000108941 > 1 > ZINC00144466-112 $$$$ ZINC00145297 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5007 4.6289 -0.0579 C 0 0 0 0 0 0 -1.2744 3.7356 -0.0086 C 0 0 0 0 0 0 -1.4271 2.3456 0.1693 C 0 0 0 0 0 0 -0.2926 1.5000 0.2193 C 0 0 0 0 0 0 1.0029 2.0461 0.0847 C 0 0 0 0 0 0 1.1479 3.4435 -0.0937 C 0 0 0 0 0 0 0.0195 4.2828 -0.1394 C 0 0 0 0 0 0 0.2465 5.9813 -0.3593 Cl 0 0 0 0 0 0 2.0632 1.1609 0.1348 O 0 0 0 0 0 0 3.3798 1.6838 0.0245 C 0 0 0 0 0 0 -0.3486 0.0924 0.3930 N 0 0 0 0 0 0 -1.3946 -0.7293 0.5698 C 0 0 0 0 0 0 -2.5611 -0.3711 0.7163 O 0 0 0 0 0 0 -1.0311 -2.1839 0.6816 C 0 0 0 0 0 0 0.0253 -2.7369 -0.0794 C 0 0 0 0 0 0 0.3390 -4.1071 0.0276 C 0 0 0 0 0 0 -0.3995 -4.9537 0.8868 C 0 0 0 0 0 0 -1.4646 -4.3994 1.6335 C 0 0 0 0 0 0 -1.7801 -3.0300 1.5276 C 0 0 0 0 0 0 -0.0680 -6.3895 0.9975 N 0 3 0 0 0 0 -0.7400 -7.0834 1.7540 O 0 0 0 0 0 0 0.8668 -6.8204 0.3295 O 0 5 0 0 0 0 -2.5497 5.1536 -1.0125 H 0 0 0 0 0 0 -3.4208 4.0558 0.0595 H 0 0 0 0 0 0 -2.4617 5.3708 0.7402 H 0 0 0 0 0 0 -2.4260 1.9494 0.2645 H 0 0 0 0 0 0 2.1176 3.9035 -0.2001 H 0 0 0 0 0 0 3.5339 2.1779 -0.9358 H 0 0 0 0 0 0 3.6004 2.3841 0.8314 H 0 0 0 0 0 0 4.0986 0.8673 0.0928 H 0 0 0 0 0 0 0.5557 -0.3533 0.3801 H 0 0 0 0 0 0 0.5959 -2.1223 -0.7614 H 0 0 0 0 0 0 1.1497 -4.5131 -0.5608 H 0 0 0 0 0 0 -2.0489 -5.0280 2.2906 H 0 0 0 0 0 0 -2.6037 -2.6245 2.1000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00145297 > 11.9606 > 7.06524e-05 > 1 > ZINC00145297-113 $$$$ ZINC00145434 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7515 0.2955 -6.5180 C 0 0 0 0 0 0 -0.8740 -0.0354 -5.0449 C 0 0 0 0 0 0 0.0838 -0.8671 -4.4254 C 0 0 0 0 0 0 -0.0314 -1.1774 -3.0556 C 0 0 0 0 0 0 -1.1073 -0.6568 -2.3117 C 0 0 0 0 0 0 -2.0679 0.1718 -2.9230 C 0 0 0 0 0 0 -1.9507 0.4819 -4.2927 C 0 0 0 0 0 0 -1.2286 -1.0249 -0.5627 S 0 0 0 0 0 0 -0.6321 -2.3418 -0.2985 O 0 0 0 0 0 0 -2.5656 -0.6679 -0.0652 O 0 0 0 0 0 0 -0.1409 0.0999 0.1458 N 0 0 0 0 0 0 -0.0217 1.4061 -0.1311 C 0 0 0 0 0 0 -1.1519 2.2448 -0.2213 C 0 0 0 0 0 0 -1.0009 3.6117 -0.5280 C 0 0 0 0 0 0 0.2930 4.1367 -0.7373 C 0 0 0 0 0 0 1.4211 3.2998 -0.6361 C 0 0 0 0 0 0 1.2748 1.9247 -0.3302 C 0 0 0 0 0 0 2.3277 1.0369 -0.2226 O 0 0 0 0 0 0 3.6449 1.5341 -0.4097 C 0 0 0 0 0 0 0.5199 5.8061 -1.1188 Cl 0 0 0 0 0 0 -2.2254 4.5029 -0.6265 C 0 0 0 0 0 0 -1.2947 -0.4377 -7.1148 H 0 0 0 0 0 0 -1.1612 1.2833 -6.7313 H 0 0 0 0 0 0 0.2921 0.2902 -6.8345 H 0 0 0 0 0 0 0.9083 -1.2705 -4.9961 H 0 0 0 0 0 0 0.6962 -1.8107 -2.5690 H 0 0 0 0 0 0 -2.8858 0.5648 -2.3367 H 0 0 0 0 0 0 -2.6898 1.1162 -4.7610 H 0 0 0 0 0 0 0.7555 -0.3253 0.3295 H 0 0 0 0 0 0 -2.1387 1.8401 -0.0478 H 0 0 0 0 0 0 2.3907 3.7418 -0.8015 H 0 0 0 0 0 0 4.3582 0.7194 -0.2847 H 0 0 0 0 0 0 3.7798 1.9382 -1.4139 H 0 0 0 0 0 0 3.8901 2.3017 0.3256 H 0 0 0 0 0 0 -2.2974 4.9404 -1.6227 H 0 0 0 0 0 0 -3.1432 3.9464 -0.4345 H 0 0 0 0 0 0 -2.1641 5.3130 0.1008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00145434 > -18.7078 > 0.000202627 > 1 > ZINC00145434-114 $$$$ ZINC00146498 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3176 0.7932 -4.7850 C 0 0 0 0 0 0 5.4041 -0.0690 -5.6658 C 0 0 0 0 0 0 5.1329 -1.3748 -5.0612 N 0 0 0 0 0 0 6.0594 -2.4118 -5.5206 C 0 0 0 0 0 0 5.5033 -3.1880 -6.7214 C 0 0 0 0 0 0 4.1254 -1.6021 -4.1705 C 0 0 0 0 0 0 3.8065 -2.9140 -3.7419 C 0 0 0 0 0 0 2.7709 -3.1496 -2.8188 C 0 0 0 0 0 0 2.0273 -2.0756 -2.2912 C 0 0 0 0 0 0 2.3212 -0.7675 -2.7186 C 0 0 0 0 0 0 3.3578 -0.5350 -3.6422 C 0 0 0 0 0 0 1.0398 -2.2666 -1.3994 N 0 0 0 0 0 0 0.8642 -3.5021 -0.2109 S 0 0 0 0 0 0 0.6440 -4.7534 -0.9502 O 0 0 0 0 0 0 -0.1356 -2.9728 0.7266 O 0 0 0 0 0 0 2.4649 -3.5394 0.5951 C 0 0 0 0 0 0 2.8087 -2.5105 1.4937 C 0 0 0 0 0 0 4.0735 -2.5228 2.1168 C 0 0 0 0 0 0 4.9860 -3.5610 1.8390 C 0 0 0 0 0 0 4.6362 -4.5898 0.9409 C 0 0 0 0 0 0 3.3720 -4.5812 0.3165 C 0 0 0 0 0 0 6.5327 -3.5726 2.5997 Cl 0 0 0 0 0 0 6.5055 1.7594 -5.2533 H 0 0 0 0 0 0 5.8773 0.9797 -3.8058 H 0 0 0 0 0 0 7.2817 0.3096 -4.6273 H 0 0 0 0 0 0 5.8726 -0.2043 -6.6422 H 0 0 0 0 0 0 4.4703 0.4528 -5.8773 H 0 0 0 0 0 0 7.0126 -1.9586 -5.7978 H 0 0 0 0 0 0 6.3034 -3.0919 -4.7039 H 0 0 0 0 0 0 6.2072 -3.9546 -7.0452 H 0 0 0 0 0 0 4.5618 -3.6825 -6.4830 H 0 0 0 0 0 0 5.3232 -2.5259 -7.5684 H 0 0 0 0 0 0 4.3382 -3.7723 -4.1197 H 0 0 0 0 0 0 2.5494 -4.1681 -2.5376 H 0 0 0 0 0 0 1.7639 0.0753 -2.3375 H 0 0 0 0 0 0 3.5506 0.4870 -3.9257 H 0 0 0 0 0 0 0.4204 -1.4897 -1.2384 H 0 0 0 0 0 0 2.0994 -1.7216 1.6977 H 0 0 0 0 0 0 4.3459 -1.7380 2.8075 H 0 0 0 0 0 0 5.3384 -5.3840 0.7326 H 0 0 0 0 0 0 3.0938 -5.3651 -0.3730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00146498 > -22.9717 > 4.82368e-05 > 1 > ZINC00146498-115 $$$$ ZINC00146513 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.5278 2.8742 0.2352 C 0 0 0 0 0 0 -3.2503 4.1564 -0.2699 C 0 0 0 0 0 0 -1.9177 4.5482 -0.4894 C 0 0 0 0 0 0 -0.8687 3.6540 -0.2029 C 0 0 0 0 0 0 -1.1161 2.3413 0.3128 C 0 0 0 0 0 0 -2.4713 1.9875 0.5190 C 0 0 0 0 0 0 0.1097 1.6038 0.5287 C 0 0 0 0 0 0 1.2284 2.3286 0.1854 C 0 0 0 0 0 0 0.8550 3.9338 -0.3978 S 0 0 0 0 0 0 2.6633 1.9830 0.2775 C 0 0 0 0 0 0 3.0848 1.2432 1.1631 O 0 0 0 0 0 0 3.4611 2.4838 -0.6754 N 0 0 0 0 0 0 4.8920 2.2338 -0.7802 C 0 0 0 0 0 0 5.6900 3.1597 0.1544 C 0 0 0 0 0 0 7.1199 2.8835 0.0769 N 0 0 0 0 0 0 7.8009 2.1361 1.1216 C 0 0 0 0 0 0 9.2428 2.0781 0.6117 C 0 0 0 0 0 0 9.1568 2.7999 -0.6421 N 0 0 0 0 0 0 7.9358 3.2420 -0.9219 C 0 0 0 0 0 0 7.6237 3.8619 -1.9319 O 0 0 0 0 0 0 0.0443 0.0112 1.1330 Cl 0 0 0 0 0 0 -4.5511 2.5694 0.4063 H 0 0 0 0 0 0 -4.0611 4.8388 -0.4874 H 0 0 0 0 0 0 -1.6952 5.5322 -0.8755 H 0 0 0 0 0 0 -2.6885 1.0037 0.9080 H 0 0 0 0 0 0 3.0338 3.0731 -1.3732 H 0 0 0 0 0 0 5.1033 1.1869 -0.5516 H 0 0 0 0 0 0 5.1908 2.3917 -1.8174 H 0 0 0 0 0 0 5.5139 4.2048 -0.1066 H 0 0 0 0 0 0 5.3581 3.0352 1.1862 H 0 0 0 0 0 0 7.7296 2.6559 2.0782 H 0 0 0 0 0 0 7.3661 1.1411 1.2294 H 0 0 0 0 0 0 9.5758 1.0526 0.4455 H 0 0 0 0 0 0 9.9373 2.5702 1.2942 H 0 0 0 0 0 0 9.9378 2.9528 -1.2601 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 M END > ZINC00146513 > 7.9692 > 9.60838e-05 > 1 > ZINC00146513-116 $$$$ ZINC00146575 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.7653 -6.0654 -2.6163 C 0 0 0 0 0 0 6.8997 -7.3035 -2.3692 C 0 0 0 0 0 0 5.9964 -7.0344 -1.3117 O 0 0 0 0 0 0 5.1112 -7.9777 -0.9493 C 0 0 0 0 0 0 5.0216 -9.1010 -1.4466 O 0 0 0 0 0 0 4.1900 -7.5361 0.1889 C 0 0 0 0 0 0 3.1916 -6.5591 -0.3703 C 0 0 0 0 0 0 2.1584 -6.8242 -1.2397 C 0 0 0 0 0 0 1.2269 -5.3995 -1.6167 S 0 0 0 0 0 0 2.2791 -4.4849 -0.5388 C 0 0 0 0 0 0 3.2355 -5.2180 0.0330 N 0 0 0 0 0 0 2.2213 -3.1120 -0.2334 N 0 0 0 0 0 0 1.3605 -2.1978 -0.7000 C 0 0 0 0 0 0 0.3925 -2.4423 -1.4170 O 0 0 0 0 0 0 1.5981 -0.8006 -0.1984 C 0 0 0 0 0 0 0.4986 0.0561 0.0340 C 0 0 0 0 0 0 0.7019 1.3742 0.4896 C 0 0 0 0 0 0 2.0076 1.8510 0.7063 C 0 0 0 0 0 0 3.1103 1.0117 0.4619 C 0 0 0 0 0 0 2.9096 -0.3073 0.0065 C 0 0 0 0 0 0 2.2040 3.1163 1.1438 F 0 0 0 0 0 0 8.3368 -5.8028 -1.7259 H 0 0 0 0 0 0 8.4712 -6.2416 -3.4278 H 0 0 0 0 0 0 7.1507 -5.2066 -2.8874 H 0 0 0 0 0 0 7.5268 -8.1586 -2.1124 H 0 0 0 0 0 0 6.3461 -7.5615 -3.2734 H 0 0 0 0 0 0 4.7872 -7.0843 0.9807 H 0 0 0 0 0 0 3.6917 -8.4083 0.6111 H 0 0 0 0 0 0 1.8933 -7.7702 -1.6898 H 0 0 0 0 0 0 2.9222 -2.7839 0.4075 H 0 0 0 0 0 0 -0.5078 -0.3004 -0.1387 H 0 0 0 0 0 0 -0.1420 2.0238 0.6698 H 0 0 0 0 0 0 4.1103 1.3887 0.6190 H 0 0 0 0 0 0 3.7725 -0.9253 -0.1955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00146575 > -5.16709 > 0.000124633 > 1 > ZINC00146575-117 $$$$ ZINC00147749 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3348 0.7829 -4.7935 C 0 0 0 0 0 0 5.4123 -0.0723 -5.6717 C 0 0 0 0 0 0 5.1353 -1.3772 -5.0678 N 0 0 0 0 0 0 6.0533 -2.4194 -5.5324 C 0 0 0 0 0 0 5.4876 -3.1902 -6.7321 C 0 0 0 0 0 0 4.1299 -1.5995 -4.1733 C 0 0 0 0 0 0 3.8043 -2.9100 -3.7456 C 0 0 0 0 0 0 2.7706 -3.1405 -2.8190 C 0 0 0 0 0 0 2.0357 -2.0626 -2.2870 C 0 0 0 0 0 0 2.3367 -0.7557 -2.7133 C 0 0 0 0 0 0 3.3713 -0.5284 -3.6403 C 0 0 0 0 0 0 1.0495 -2.2483 -1.3926 N 0 0 0 0 0 0 0.8628 -3.4893 -0.2115 S 0 0 0 0 0 0 0.6331 -4.7345 -0.9583 O 0 0 0 0 0 0 -0.1338 -2.9575 0.7280 O 0 0 0 0 0 0 2.4621 -3.5447 0.5964 C 0 0 0 0 0 0 2.8124 -2.5249 1.5030 C 0 0 0 0 0 0 4.0756 -2.5528 2.1292 C 0 0 0 0 0 0 4.9792 -3.5968 1.8467 C 0 0 0 0 0 0 4.6235 -4.6159 0.9406 C 0 0 0 0 0 0 3.3611 -4.5924 0.3127 C 0 0 0 0 0 0 6.1907 -3.6209 2.4474 F 0 0 0 0 0 0 6.5269 1.7485 -5.2612 H 0 0 0 0 0 0 5.8998 0.9707 -3.8122 H 0 0 0 0 0 0 7.2965 0.2930 -4.6405 H 0 0 0 0 0 0 5.8758 -0.2092 -6.6501 H 0 0 0 0 0 0 4.4809 0.4557 -5.8785 H 0 0 0 0 0 0 7.0084 -1.9718 -5.8126 H 0 0 0 0 0 0 6.2962 -3.1022 -4.7177 H 0 0 0 0 0 0 6.1853 -3.9608 -7.0599 H 0 0 0 0 0 0 4.5439 -3.6790 -6.4908 H 0 0 0 0 0 0 5.3084 -2.5256 -7.5775 H 0 0 0 0 0 0 4.3290 -3.7710 -4.1268 H 0 0 0 0 0 0 2.5436 -4.1580 -2.5390 H 0 0 0 0 0 0 1.7862 0.0901 -2.3288 H 0 0 0 0 0 0 3.5697 0.4929 -3.9228 H 0 0 0 0 0 0 0.4365 -1.4672 -1.2278 H 0 0 0 0 0 0 2.1095 -1.7314 1.7111 H 0 0 0 0 0 0 4.3557 -1.7770 2.8265 H 0 0 0 0 0 0 5.3214 -5.4131 0.7309 H 0 0 0 0 0 0 3.0782 -5.3693 -0.3826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00147749 > -23.6835 > 4.91788e-05 > 1 > ZINC00147749-118 $$$$ ZINC00151894 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.0015 1.6056 -1.2856 C 0 0 0 0 0 0 0.0669 1.3426 -0.2197 C 0 0 0 0 0 0 -0.4548 1.6151 1.1767 C 0 0 0 0 0 0 -1.0348 0.5879 1.9400 C 0 0 0 0 0 0 -1.5140 0.8977 3.2235 C 0 0 0 0 0 0 -1.4427 2.1329 3.7560 N 0 0 0 0 0 0 -0.9004 3.1240 3.0235 C 0 0 0 0 0 0 -0.3877 2.9073 1.7296 C 0 0 0 0 0 0 -0.8222 4.3556 3.5498 N 0 0 0 0 0 0 -1.5415 5.0291 4.9655 S 0 0 0 0 0 0 -0.7418 6.2319 5.2423 O 0 0 0 0 0 0 -2.9818 5.1306 4.6856 O 0 0 0 0 0 0 -1.2431 3.8302 6.2586 C 0 0 0 0 0 0 -2.3051 3.0616 6.7719 C 0 0 0 0 0 0 -2.0521 2.1163 7.7854 C 0 0 0 0 0 0 -0.7409 1.9428 8.2814 C 0 0 0 0 0 0 0.3181 2.7225 7.7575 C 0 0 0 0 0 0 0.0647 3.6681 6.7473 C 0 0 0 0 0 0 1.9328 2.5307 8.3411 Cl 0 0 0 0 0 0 -0.4787 0.9200 9.3712 C 0 0 0 0 0 0 -1.8738 0.9698 -1.1308 H 0 0 0 0 0 0 -1.3366 2.6429 -1.2581 H 0 0 0 0 0 0 -0.6146 1.4054 -2.2848 H 0 0 0 0 0 0 0.4095 0.3089 -0.2823 H 0 0 0 0 0 0 0.9419 1.9667 -0.4056 H 0 0 0 0 0 0 -1.1186 -0.4188 1.5570 H 0 0 0 0 0 0 -1.9640 0.1343 3.8407 H 0 0 0 0 0 0 0.0451 3.7160 1.1595 H 0 0 0 0 0 0 -0.4096 5.0541 2.9598 H 0 0 0 0 0 0 -3.3014 3.1963 6.3755 H 0 0 0 0 0 0 -2.8688 1.5252 8.1739 H 0 0 0 0 0 0 0.8644 4.2689 6.3409 H 0 0 0 0 0 0 -0.0630 1.4058 10.2545 H 0 0 0 0 0 0 -1.3928 0.4052 9.6674 H 0 0 0 0 0 0 0.2339 0.1712 9.0242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00151894 > -66.6909 > 8.51652e-05 > 1 > ZINC00151894-119 $$$$ ZINC00157183 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.6781 9.1257 3.4995 C 0 0 0 0 0 0 5.4143 7.6347 3.1958 C 0 0 0 0 0 0 4.0455 7.2362 3.7854 C 0 0 0 0 0 0 6.5264 6.7850 3.8450 C 0 0 0 0 0 0 5.4054 7.3875 1.6704 C 0 0 0 0 0 0 5.5944 8.2908 0.8549 O 0 0 0 0 0 0 5.1800 6.1102 1.3514 O 0 0 0 0 0 0 5.1232 5.7474 -0.0154 C 0 0 0 0 0 0 4.8977 4.2748 -0.0628 C 0 0 0 0 0 0 3.6926 3.7065 0.0220 N 0 0 0 0 0 0 3.7220 2.3065 -0.0317 C 0 0 0 0 0 0 5.0066 1.8327 -0.1678 C 0 0 0 0 0 0 6.1954 3.1061 -0.2240 S 0 0 0 0 0 0 2.4706 1.5382 0.0570 C 0 0 0 0 0 0 2.5024 0.1315 0.2081 C 0 0 0 0 0 0 1.3074 -0.6120 0.2834 C 0 0 0 0 0 0 0.0695 0.0488 0.2077 C 0 0 0 0 0 0 0.0233 1.4470 0.0810 C 0 0 0 0 0 0 1.2153 2.1888 -0.0062 C 0 0 0 0 0 0 -1.1908 2.0677 0.0731 O 0 0 0 0 0 0 -1.0990 -0.6509 0.2240 O 0 0 0 0 0 0 4.9115 9.7647 3.0585 H 0 0 0 0 0 0 5.6865 9.3194 4.5722 H 0 0 0 0 0 0 6.6406 9.4506 3.1013 H 0 0 0 0 0 0 3.8340 6.1757 3.6398 H 0 0 0 0 0 0 4.0040 7.4295 4.8575 H 0 0 0 0 0 0 3.2339 7.7973 3.3199 H 0 0 0 0 0 0 7.5041 7.0192 3.4213 H 0 0 0 0 0 0 6.5843 6.9628 4.9190 H 0 0 0 0 0 0 6.3554 5.7168 3.7034 H 0 0 0 0 0 0 6.0562 5.9925 -0.5244 H 0 0 0 0 0 0 4.3049 6.2617 -0.5211 H 0 0 0 0 0 0 5.3309 0.8068 -0.2404 H 0 0 0 0 0 0 3.4439 -0.3922 0.2669 H 0 0 0 0 0 0 1.3407 -1.6867 0.3859 H 0 0 0 0 0 0 1.1620 3.2626 -0.1099 H 0 0 0 0 0 0 -1.7722 1.6666 0.7025 H 0 0 0 0 0 0 -1.7471 -0.2075 -0.3043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 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 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00157183 > -24.189 > 0.000101949 > 1 > ZINC00157183-120 $$$$ ZINC00161385 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4692 -0.7733 -1.5759 C 0 0 0 0 0 0 0.0947 -0.3403 -0.1486 C 0 0 0 0 0 0 1.0281 -0.9540 0.9112 C 0 0 0 0 0 0 0.0393 1.1081 -0.0418 N 0 0 0 0 0 0 1.1881 1.8712 -0.1410 C 0 0 0 0 0 0 1.2217 3.2293 -0.0655 C 0 0 0 0 0 0 -0.0503 3.9659 0.1453 C 0 0 0 0 0 0 -0.1643 5.1948 0.2495 O 0 0 0 0 0 0 -1.2078 3.1525 0.2393 N 0 0 0 0 0 0 -1.2121 1.7456 0.1265 C 0 0 0 0 0 0 -2.2636 1.1034 0.1649 O 0 0 0 0 0 0 -2.4948 3.8348 0.2635 C 0 0 0 0 0 0 -2.9511 4.3611 -1.0913 C 0 0 0 0 0 0 -2.9270 5.7457 -1.3614 C 0 0 0 0 0 0 -3.3394 6.2301 -2.6180 C 0 0 0 0 0 0 -3.7791 5.3323 -3.6098 C 0 0 0 0 0 0 -3.8058 3.9497 -3.3442 C 0 0 0 0 0 0 -3.3926 3.4652 -2.0881 C 0 0 0 0 0 0 2.5023 3.9938 -0.1876 C 0 0 0 0 0 0 4.0065 3.2823 -0.2735 S 0 0 0 0 0 0 2.4533 5.3383 -0.2395 N 0 0 0 0 0 0 1.4739 -0.4521 -1.8516 H 0 0 0 0 0 0 0.4338 -1.8587 -1.6747 H 0 0 0 0 0 0 -0.2267 -0.3586 -2.3064 H 0 0 0 0 0 0 -0.8958 -0.7437 0.0619 H 0 0 0 0 0 0 0.7513 -0.6280 1.9146 H 0 0 0 0 0 0 0.9637 -2.0425 0.8967 H 0 0 0 0 0 0 2.0739 -0.6925 0.7500 H 0 0 0 0 0 0 2.0988 1.3164 -0.2995 H 0 0 0 0 0 0 -3.2479 3.1687 0.6858 H 0 0 0 0 0 0 -2.4115 4.6407 0.9949 H 0 0 0 0 0 0 -2.5834 6.4398 -0.6077 H 0 0 0 0 0 0 -3.3172 7.2910 -2.8210 H 0 0 0 0 0 0 -4.0964 5.7039 -4.5733 H 0 0 0 0 0 0 -4.1447 3.2596 -4.1033 H 0 0 0 0 0 0 -3.4192 2.4028 -1.8909 H 0 0 0 0 0 0 1.5479 5.7951 -0.1533 H 0 0 0 0 0 0 3.3140 5.8569 -0.3242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 19 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 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00161385 > 15.9023 > 0.000110367 > 1 > ZINC00161385-121 $$$$ ZINC00161667 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.4223 -6.1635 -2.7031 C 0 0 0 0 0 0 2.6015 -4.7879 -3.3797 C 0 0 0 0 0 0 1.8432 -4.7917 -4.7181 C 0 0 0 0 0 0 4.0875 -4.4762 -3.6535 C 0 0 0 0 0 0 1.9702 -3.7425 -2.6283 O 0 0 0 0 0 0 2.3158 -3.3874 -1.3719 C 0 0 0 0 0 0 3.2122 -3.8877 -0.6950 O 0 0 0 0 0 0 1.4810 -2.3722 -0.9728 N 0 0 0 0 0 0 1.5750 -1.7242 0.3233 C 0 0 0 0 0 0 1.1598 -0.3015 0.1267 C 0 0 0 0 0 0 -0.1172 0.0555 -0.0300 N 0 0 0 0 0 0 -0.0971 1.4188 -0.2123 N 0 0 0 0 0 0 1.1891 1.7655 -0.1590 C 0 0 0 0 0 0 2.0273 0.7304 0.0521 N 0 0 0 0 0 0 3.4799 0.7321 0.1599 C 0 0 0 0 0 0 4.1370 0.1839 -1.0953 C 0 0 0 0 0 0 4.9370 -0.9765 -1.0298 C 0 0 0 0 0 0 5.5460 -1.4834 -2.1936 C 0 0 0 0 0 0 5.3601 -0.8326 -3.4281 C 0 0 0 0 0 0 4.5641 0.3265 -3.4982 C 0 0 0 0 0 0 3.9557 0.8349 -2.3344 C 0 0 0 0 0 0 1.7461 3.4760 -0.3603 S 0 0 0 0 0 0 1.3722 -6.3672 -2.4917 H 0 0 0 0 0 0 2.7918 -6.9668 -3.3409 H 0 0 0 0 0 0 2.9663 -6.2311 -1.7609 H 0 0 0 0 0 0 1.9271 -3.8289 -5.2237 H 0 0 0 0 0 0 2.2306 -5.5536 -5.3952 H 0 0 0 0 0 0 0.7809 -4.9912 -4.5717 H 0 0 0 0 0 0 4.6820 -4.4812 -2.7400 H 0 0 0 0 0 0 4.5280 -5.2142 -4.3241 H 0 0 0 0 0 0 4.2050 -3.4970 -4.1180 H 0 0 0 0 0 0 0.7975 -2.0475 -1.6398 H 0 0 0 0 0 0 2.5789 -1.7882 0.7427 H 0 0 0 0 0 0 0.8945 -2.2072 1.0252 H 0 0 0 0 0 0 3.8390 1.7458 0.3359 H 0 0 0 0 0 0 3.7705 0.1536 1.0368 H 0 0 0 0 0 0 5.0811 -1.4945 -0.0923 H 0 0 0 0 0 0 6.1507 -2.3771 -2.1376 H 0 0 0 0 0 0 5.8265 -1.2236 -4.3207 H 0 0 0 0 0 0 4.4203 0.8267 -4.4450 H 0 0 0 0 0 0 3.3475 1.7257 -2.3990 H 0 0 0 0 0 0 0.5146 3.9668 -0.5274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 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 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00161667 > -31.5152 > 7.87317e-05 > 1 > ZINC00161667-122 $$$$ ZINC00161670 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0928 2.4451 -4.3352 C 0 0 0 0 0 0 -0.6653 1.8626 -4.4152 C 0 0 0 0 0 0 0.1930 2.7793 -5.3038 C 0 0 0 0 0 0 -0.6605 0.4414 -5.0173 C 0 0 0 0 0 0 -0.0069 1.9003 -3.1414 O 0 0 0 0 0 0 -0.4387 1.2467 -2.0408 C 0 0 0 0 0 0 -1.4069 0.4920 -1.9868 O 0 0 0 0 0 0 0.4171 1.5605 -1.0038 N 0 0 0 0 0 0 0.1857 1.2482 0.4078 C 0 0 0 0 0 0 -1.2509 1.4656 0.8012 C 0 0 0 0 0 0 -1.8496 2.6632 0.8085 N 0 0 0 0 0 0 -3.1616 2.4335 1.2121 N 0 0 0 0 0 0 -3.2569 1.1167 1.4217 C 0 0 0 0 0 0 -2.0919 0.4957 1.1925 N 0 0 0 0 0 0 -1.8183 -0.8792 1.3308 C 0 0 0 0 0 0 -2.1123 -1.7698 0.2781 C 0 0 0 0 0 0 -1.8286 -3.1421 0.4181 C 0 0 0 0 0 0 -1.2534 -3.6253 1.6100 C 0 0 0 0 0 0 -0.9616 -2.7360 2.6632 C 0 0 0 0 0 0 -1.2432 -1.3627 2.5247 C 0 0 0 0 0 0 -4.7657 0.2794 1.9685 S 0 0 0 0 0 0 -2.0911 3.4382 -3.8846 H 0 0 0 0 0 0 -2.5392 2.5332 -5.3258 H 0 0 0 0 0 0 -2.7594 1.8191 -3.7415 H 0 0 0 0 0 0 1.2190 2.4164 -5.3752 H 0 0 0 0 0 0 -0.2054 2.8402 -6.3171 H 0 0 0 0 0 0 0.2324 3.7939 -4.9053 H 0 0 0 0 0 0 -1.2822 -0.2483 -4.4463 H 0 0 0 0 0 0 -1.0466 0.4452 -6.0369 H 0 0 0 0 0 0 0.3476 0.0270 -5.0479 H 0 0 0 0 0 0 1.1409 2.2184 -1.2403 H 0 0 0 0 0 0 0.4870 0.2187 0.5993 H 0 0 0 0 0 0 0.8154 1.8884 1.0253 H 0 0 0 0 0 0 -2.5525 -1.4013 -0.6382 H 0 0 0 0 0 0 -2.0538 -3.8225 -0.3903 H 0 0 0 0 0 0 -1.0383 -4.6790 1.7167 H 0 0 0 0 0 0 -0.5240 -3.1079 3.5784 H 0 0 0 0 0 0 -1.0221 -0.6840 3.3359 H 0 0 0 0 0 0 -5.5114 1.3871 1.9443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 21 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00161670 > -19.1849 > 8.64572e-05 > 1 > ZINC00161670-123 $$$$ ZINC00168555 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.3309 -0.7642 -0.2516 C 0 0 0 0 0 0 -5.9244 -1.2149 0.0453 C 0 0 0 0 0 0 -5.6304 -2.5257 0.3316 C 0 0 0 0 0 0 -3.9258 -2.7655 0.5609 S 0 0 0 0 0 0 -3.5777 -1.0740 0.2778 C 0 0 0 0 0 0 -4.7505 -0.3740 0.0547 C 0 0 0 0 0 0 -4.7459 1.1080 -0.1849 C 0 0 0 0 0 0 -3.8390 1.6948 -0.7678 O 0 0 0 0 0 0 -5.7401 1.7866 0.3734 N 0 0 0 0 0 0 -2.3211 -0.5498 0.2617 N 0 0 0 0 0 0 -1.1638 -1.0652 0.7099 C 0 0 0 0 0 0 -1.0443 -2.1479 1.2811 O 0 0 0 0 0 0 0.0229 -0.1699 0.4868 C 0 0 0 0 0 0 -0.0649 1.1869 0.8757 C 0 0 0 0 0 0 1.0287 2.0526 0.7106 C 0 0 0 0 0 0 2.2245 1.5699 0.1549 C 0 0 0 0 0 0 2.3263 0.2217 -0.2348 C 0 0 0 0 0 0 1.2309 -0.6663 -0.0736 C 0 0 0 0 0 0 1.2803 -1.9874 -0.4693 O 0 0 0 0 0 0 2.5286 -2.5393 -0.8598 C 0 0 0 0 0 0 0.9030 3.7033 1.1924 Cl 0 0 0 0 0 0 -6.5664 -3.6854 0.4393 C 0 0 0 0 0 0 -7.9447 -1.5793 -0.6351 H 0 0 0 0 0 0 -7.8228 -0.3829 0.6430 H 0 0 0 0 0 0 -7.3538 0.0160 -1.0127 H 0 0 0 0 0 0 -6.4304 1.2943 0.9151 H 0 0 0 0 0 0 -5.7471 2.7888 0.2761 H 0 0 0 0 0 0 -2.2493 0.3686 -0.1568 H 0 0 0 0 0 0 -0.9724 1.5710 1.3189 H 0 0 0 0 0 0 3.0648 2.2359 0.0269 H 0 0 0 0 0 0 3.2604 -0.1054 -0.6641 H 0 0 0 0 0 0 2.4057 -3.6068 -1.0422 H 0 0 0 0 0 0 2.8919 -2.0878 -1.7837 H 0 0 0 0 0 0 3.2800 -2.4236 -0.0775 H 0 0 0 0 0 0 -6.9686 -3.9507 -0.5385 H 0 0 0 0 0 0 -6.0596 -4.5641 0.8397 H 0 0 0 0 0 0 -7.4007 -3.4545 1.1016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 21 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 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00168555 > -2.76331 > 7.40329e-05 > 1 > ZINC00168555-124 $$$$ ZINC00168643 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.0694 0.5495 -0.1613 C 0 0 0 0 0 0 3.9529 -0.3249 -0.0928 O 0 0 0 0 0 0 2.6932 0.2277 -0.0175 C 0 0 0 0 0 0 2.4341 1.6187 -0.0120 C 0 0 0 0 0 0 1.1137 2.0983 0.0714 C 0 0 0 0 0 0 0.0235 1.1985 0.1489 C 0 0 0 0 0 0 0.2765 -0.1902 0.1383 C 0 0 0 0 0 0 1.6076 -0.6660 0.0592 C 0 0 0 0 0 0 -0.8718 -1.0212 0.2239 N 0 0 0 0 0 0 -0.9941 -2.3535 0.1247 C 0 0 0 0 0 0 -0.0729 -3.1460 -0.0479 O 0 0 0 0 0 0 -2.4023 -2.8542 0.2451 C 0 0 0 0 0 0 -3.4172 -2.2584 -0.5408 C 0 0 0 0 0 0 -4.7328 -2.7541 -0.5070 C 0 0 0 0 0 0 -5.0473 -3.8569 0.3063 C 0 0 0 0 0 0 -4.0445 -4.4574 1.0916 C 0 0 0 0 0 0 -2.7211 -3.9613 1.0787 C 0 0 0 0 0 0 -1.7218 -4.5931 1.9595 N 0 3 0 0 0 0 -1.6282 -5.8149 1.9194 O 0 0 0 0 0 0 -1.1131 -3.8728 2.7443 O 0 5 0 0 0 0 -5.9555 -2.0148 -1.4708 Cl 0 0 0 0 0 0 -1.2978 1.5929 0.2340 O 0 0 0 0 0 0 -1.5833 2.9844 0.2520 C 0 0 0 0 0 0 5.0315 1.1753 -1.0539 H 0 0 0 0 0 0 5.1342 1.1835 0.7240 H 0 0 0 0 0 0 5.9847 -0.0401 -0.2114 H 0 0 0 0 0 0 3.2335 2.3413 -0.0690 H 0 0 0 0 0 0 0.9664 3.1668 0.0745 H 0 0 0 0 0 0 1.8317 -1.7215 0.0605 H 0 0 0 0 0 0 -1.7275 -0.5059 0.3635 H 0 0 0 0 0 0 -3.1875 -1.4310 -1.1974 H 0 0 0 0 0 0 -6.0570 -4.2411 0.3271 H 0 0 0 0 0 0 -4.2880 -5.3016 1.7210 H 0 0 0 0 0 0 -2.6610 3.1301 0.3248 H 0 0 0 0 0 0 -1.1264 3.4745 1.1129 H 0 0 0 0 0 0 -1.2468 3.4727 -0.6637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00168643 > -3.89624 > 0.000126246 > 1 > ZINC00168643-125 $$$$ ZINC00171429 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0705 -0.4613 -0.8830 C 0 0 0 0 0 0 2.2103 0.9089 -0.5376 O 0 0 0 0 0 0 1.0810 1.6476 -0.2548 C 0 0 0 0 0 0 -0.2091 1.0648 -0.1504 C 0 0 0 0 0 0 -1.3312 1.8538 0.1671 C 0 0 0 0 0 0 -1.1855 3.2343 0.3867 C 0 0 0 0 0 0 0.0824 3.8285 0.2872 C 0 0 0 0 0 0 1.2093 3.0444 -0.0315 C 0 0 0 0 0 0 2.7928 3.9012 -0.1455 S 0 0 0 0 0 0 3.6637 3.2446 -1.1302 O 0 0 0 0 0 0 2.5213 5.3426 -0.2402 O 0 0 0 0 0 0 3.4949 3.6668 1.4049 N 0 0 2 0 0 0 4.0068 2.3562 1.8159 C 0 0 0 0 0 0 3.0202 1.5524 2.7001 C 0 0 0 0 0 0 3.9307 0.8528 3.6716 C 0 0 0 0 0 0 3.5912 -0.1822 4.5606 C 0 0 0 0 0 0 4.6048 -0.7046 5.3943 C 0 0 0 0 0 0 5.9233 -0.1938 5.3299 C 0 0 0 0 0 0 6.2467 0.8468 4.4312 C 0 0 0 0 0 0 5.2263 1.3549 3.6084 C 0 0 0 0 0 0 5.3436 2.4556 2.5884 C 0 0 0 0 0 0 -2.5614 4.1944 0.7821 Cl 0 0 0 0 0 0 1.6838 -1.0458 -0.0473 H 0 0 0 0 0 0 1.4223 -0.5922 -1.7506 H 0 0 0 0 0 0 3.0495 -0.8657 -1.1406 H 0 0 0 0 0 0 -0.3679 0.0087 -0.3054 H 0 0 0 0 0 0 -2.3086 1.3992 0.2441 H 0 0 0 0 0 0 0.1908 4.8906 0.4506 H 0 0 0 0 0 0 3.0325 4.2108 2.1296 H 0 0 0 0 0 0 4.2138 1.7566 0.9272 H 0 0 0 0 0 0 2.3397 2.1979 3.2558 H 0 0 0 0 0 0 2.4356 0.8330 2.1272 H 0 0 0 0 0 0 2.5838 -0.5694 4.6072 H 0 0 0 0 0 0 4.3722 -1.5004 6.0869 H 0 0 0 0 0 0 6.6889 -0.6025 5.9734 H 0 0 0 0 0 0 7.2516 1.2405 4.3786 H 0 0 0 0 0 0 6.2067 2.3127 1.9369 H 0 0 0 0 0 0 5.4511 3.4098 3.1055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 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 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00171429 > 11.8096 > 0.000100977 > 1 > 12_S_9_13_29 > 12_S_9_13_29 > ZINC00171429-126 $$$$ ZINC00175529 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.9061 -8.2543 -0.3805 C 0 0 0 0 0 0 -0.5006 -6.7970 -0.2934 C 0 0 0 0 0 0 0.8548 -6.4482 -0.1276 C 0 0 0 0 0 0 1.2358 -5.0947 -0.0434 C 0 0 0 0 0 0 0.2584 -4.0735 -0.1236 C 0 0 0 0 0 0 -1.0973 -4.4285 -0.2874 C 0 0 0 0 0 0 -1.4754 -5.7819 -0.3713 C 0 0 0 0 0 0 -2.5151 -2.9903 -0.4031 Br 0 0 0 0 0 0 0.5469 -2.6871 -0.0489 N 0 0 0 0 0 0 1.7005 -2.0228 0.1000 C 0 0 0 0 0 0 2.8145 -2.5370 0.2086 O 0 0 0 0 0 0 1.5092 -0.5265 0.1241 C 0 0 0 0 0 0 2.6125 0.3351 0.2737 C 0 0 0 0 0 0 2.3974 1.7210 0.2918 C 0 0 0 0 0 0 1.0851 2.2005 0.1596 C 0 0 0 0 0 0 0.0258 1.2811 0.0132 C 0 0 0 0 0 0 0.2452 -0.0550 -0.0029 N 0 0 0 0 0 0 -1.3780 1.7851 -0.1284 C 0 0 0 0 0 0 -1.6800 2.9815 -0.1258 O 0 0 0 0 0 0 -2.2812 0.7912 -0.2596 O 0 0 0 0 0 0 -3.6520 1.1088 -0.4033 C 0 0 0 0 0 0 -1.0770 -8.6582 0.6177 H 0 0 0 0 0 0 -1.8222 -8.3725 -0.9602 H 0 0 0 0 0 0 -0.1268 -8.8465 -0.8614 H 0 0 0 0 0 0 1.6122 -7.2168 -0.0632 H 0 0 0 0 0 0 2.2836 -4.8688 0.0830 H 0 0 0 0 0 0 -2.5187 -6.0318 -0.4951 H 0 0 0 0 0 0 -0.2335 -2.0401 -0.1166 H 0 0 0 0 0 0 3.6100 -0.0707 0.3728 H 0 0 0 0 0 0 3.2256 2.4054 0.4051 H 0 0 0 0 0 0 0.8883 3.2635 0.1699 H 0 0 0 0 0 0 -4.0165 1.6596 0.4648 H 0 0 0 0 0 0 -3.8196 1.7131 -1.2957 H 0 0 0 0 0 0 -4.2359 0.1931 -0.4964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00175529 > -13.8221 > 7.80846e-05 > 1 > ZINC00175529-127 $$$$ ZINC00178756 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7313 -3.7745 10.6041 C 0 0 0 0 0 0 0.0117 -3.2229 9.3791 C 0 0 0 0 0 0 1.3150 -4.0015 9.1360 C 0 0 0 0 0 0 -0.8974 -3.2353 8.1386 C 0 0 0 0 0 0 -0.2622 -2.5540 7.0685 O 0 0 0 0 0 0 -0.8822 -2.4806 5.8860 C 0 0 0 0 0 0 -1.9859 -2.9690 5.6548 O 0 0 0 0 0 0 -0.0570 -1.7789 5.0282 N 0 0 0 0 0 0 -0.2882 -1.4403 3.6759 C 0 0 0 0 0 0 -1.4057 -1.7539 3.0100 N 0 0 0 0 0 0 -1.3753 -1.2960 1.7008 N 0 0 0 0 0 0 -0.2384 -0.6509 1.4145 C 0 0 0 0 0 0 0.9102 -0.5571 2.7457 S 0 0 0 0 0 0 0.0312 -0.0542 0.0724 C 0 0 0 0 0 0 0.1678 1.4587 0.1220 C 0 0 0 0 0 0 -0.9583 2.2583 0.4143 C 0 0 0 0 0 0 -0.8366 3.6609 0.4664 C 0 0 0 0 0 0 0.4091 4.2699 0.2255 C 0 0 0 0 0 0 1.5341 3.4764 -0.0676 C 0 0 0 0 0 0 1.4159 2.0733 -0.1199 C 0 0 0 0 0 0 0.5260 5.6171 0.2764 F 0 0 0 0 0 0 -1.0264 -4.8140 10.4556 H 0 0 0 0 0 0 -0.1079 -3.7299 11.4977 H 0 0 0 0 0 0 -1.6355 -3.1995 10.8076 H 0 0 0 0 0 0 0.2718 -2.1853 9.5938 H 0 0 0 0 0 0 1.8801 -3.5795 8.3044 H 0 0 0 0 0 0 1.9605 -3.9742 10.0144 H 0 0 0 0 0 0 1.1146 -5.0476 8.9022 H 0 0 0 0 0 0 -1.8447 -2.7419 8.3621 H 0 0 0 0 0 0 -1.1279 -4.2610 7.8456 H 0 0 0 0 0 0 0.8090 -1.4770 5.4395 H 0 0 0 0 0 0 -0.7803 -0.3170 -0.6077 H 0 0 0 0 0 0 0.9365 -0.5061 -0.3331 H 0 0 0 0 0 0 -1.9182 1.7978 0.6049 H 0 0 0 0 0 0 -1.6968 4.2736 0.6921 H 0 0 0 0 0 0 2.4869 3.9504 -0.2514 H 0 0 0 0 0 0 2.2881 1.4763 -0.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00178756 > -15.8548 > 9.96322e-05 > 1 > ZINC00178756-128 $$$$ ZINC00179798 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.7337 -8.7075 6.0341 C 0 0 0 0 0 0 -0.6239 -8.5213 6.3554 C 0 0 0 0 0 0 -1.5026 -7.9758 5.4001 C 0 0 0 0 0 0 -1.0312 -7.6148 4.1227 C 0 0 0 0 0 0 0.3338 -7.8014 3.7956 C 0 0 0 0 0 0 1.2102 -8.3486 4.7585 C 0 0 0 0 0 0 0.8773 -7.4166 2.4273 C 0 0 0 0 0 0 1.1805 -5.9563 2.3108 C 0 0 0 0 0 0 1.7101 -5.1202 3.2661 C 0 0 0 0 0 0 1.8745 -3.7990 2.8401 N 0 0 0 0 0 0 1.4712 -3.6295 1.5811 C 0 0 0 0 0 0 0.8619 -5.0996 0.8232 S 0 0 0 0 0 0 1.5688 -2.3468 1.0102 N 0 0 0 0 0 0 1.2466 -1.9558 -0.2283 C 0 0 0 0 0 0 0.8080 -2.6942 -1.1085 O 0 0 0 0 0 0 1.4687 -0.4652 -0.5188 C 0 0 1 0 0 0 2.3014 -0.3607 -1.2162 H 0 0 0 0 0 0 0.2270 0.2552 -1.0730 C 0 0 0 0 0 0 0.0125 1.4191 -0.1167 C 0 0 0 0 0 0 1.3732 1.5708 0.5497 C 0 0 0 0 0 0 1.7932 0.2245 0.6921 O 0 0 0 0 0 0 -2.1449 -6.9436 2.9845 Cl 0 0 0 0 0 0 1.4099 -9.1254 6.7665 H 0 0 0 0 0 0 -0.9921 -8.7955 7.3335 H 0 0 0 0 0 0 -2.5444 -7.8308 5.6458 H 0 0 0 0 0 0 2.2546 -8.4932 4.5223 H 0 0 0 0 0 0 0.1640 -7.7163 1.6587 H 0 0 0 0 0 0 1.7823 -7.9893 2.2233 H 0 0 0 0 0 0 1.9957 -5.3816 4.2750 H 0 0 0 0 0 0 1.9080 -1.6046 1.6049 H 0 0 0 0 0 0 -0.6568 -0.3833 -1.1235 H 0 0 0 0 0 0 0.4285 0.6124 -2.0833 H 0 0 0 0 0 0 -0.3201 2.3295 -0.6163 H 0 0 0 0 0 0 -0.7341 1.1510 0.6321 H 0 0 0 0 0 0 2.0698 2.1120 -0.0930 H 0 0 0 0 0 0 1.3189 2.0821 1.5113 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 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 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00179798 > 16_R_21_14_18_17 > 2.92122 > 8.2015e-05 > 1 > 16_R_21_14_18_17 > 16_R_21_14_18_17 > ZINC00179798-129 $$$$ ZINC00179800 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.3792 -0.9911 -2.9741 C 0 0 0 0 0 0 -2.7968 -1.9664 -3.8051 C 0 0 0 0 0 0 -1.5688 -2.5531 -3.4443 C 0 0 0 0 0 0 -0.9183 -2.1699 -2.2551 C 0 0 0 0 0 0 -1.5016 -1.1895 -1.4162 C 0 0 0 0 0 0 -2.7333 -0.6044 -1.7840 C 0 0 0 0 0 0 -0.8227 -0.7480 -0.1278 C 0 0 0 0 0 0 0.2509 0.2690 -0.3543 C 0 0 0 0 0 0 0.2593 1.3084 -1.2552 C 0 0 0 0 0 0 1.4199 2.0867 -1.2175 N 0 0 0 0 0 0 2.2849 1.6442 -0.3051 C 0 0 0 0 0 0 1.7234 0.2288 0.5829 S 0 0 0 0 0 0 3.5084 2.3229 -0.1528 N 0 0 0 0 0 0 4.4929 2.0860 0.7219 C 0 0 0 0 0 0 4.4751 1.2061 1.5811 O 0 0 0 0 0 0 5.7077 3.0163 0.6019 C 0 0 2 0 0 0 6.5500 2.4488 0.2029 H 0 0 0 0 0 0 6.1111 3.6946 1.9229 C 0 0 0 0 0 0 6.1201 5.1803 1.5933 C 0 0 0 0 0 0 6.2205 5.1955 0.0738 C 0 0 0 0 0 0 5.4117 4.0913 -0.2945 O 0 0 0 0 0 0 0.5899 -2.9129 -1.8557 Cl 0 0 0 0 0 0 -4.3215 -0.5390 -3.2499 H 0 0 0 0 0 0 -3.2900 -2.2646 -4.7190 H 0 0 0 0 0 0 -1.1198 -3.3006 -4.0819 H 0 0 0 0 0 0 -3.1873 0.1470 -1.1540 H 0 0 0 0 0 0 -0.4138 -1.6212 0.3819 H 0 0 0 0 0 0 -1.5693 -0.3375 0.5523 H 0 0 0 0 0 0 -0.5170 1.5647 -1.9620 H 0 0 0 0 0 0 3.6787 3.1053 -0.7678 H 0 0 0 0 0 0 5.4283 3.4771 2.7462 H 0 0 0 0 0 0 7.1025 3.3551 2.2241 H 0 0 0 0 0 0 5.1775 5.6342 1.9022 H 0 0 0 0 0 0 6.9323 5.7226 2.0781 H 0 0 0 0 0 0 5.8598 6.1263 -0.3649 H 0 0 0 0 0 0 7.2479 5.0308 -0.2560 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 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 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00179800 > 16_S_21_14_18_17 > 2.94038 > 0.000119171 > 1 > 16_S_21_14_18_17 > 16_S_21_14_18_17 > ZINC00179800-130 $$$$ ZINC00181957 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.9619 5.1291 -0.1911 C 0 0 0 0 0 0 3.5872 4.7765 -0.1768 O 0 0 0 0 0 0 3.2512 3.4408 -0.1008 C 0 0 0 0 0 0 4.2105 2.3867 -0.1083 C 0 0 0 0 0 0 3.8091 1.0361 -0.0132 C 0 0 0 0 0 0 2.4366 0.7578 0.0887 C 0 0 0 0 0 0 1.4996 1.7683 0.0884 C 0 0 0 0 0 0 1.8706 3.1243 -0.0079 C 0 0 0 0 0 0 0.9210 4.1125 0.0176 O 0 0 0 0 0 0 0.6432 4.6678 -1.2570 C 0 0 0 0 0 0 0.1816 1.1379 0.1806 C 0 0 0 0 0 0 -0.9140 1.6958 0.1947 O 0 0 0 0 0 0 0.3744 -0.2166 0.2182 O 0 0 0 0 0 0 1.7410 -0.5582 0.2133 C 0 0 1 0 0 0 1.9945 -1.0440 1.1573 H 0 0 0 0 0 0 2.1115 -1.4392 -0.8799 N 0 0 0 0 0 0 1.7201 -2.7267 -0.9858 C 0 0 0 0 0 0 2.0130 -3.4167 -2.1813 C 0 0 0 0 0 0 1.6289 -4.7622 -2.3442 C 0 0 0 0 0 0 0.9472 -5.4308 -1.3100 C 0 0 0 0 0 0 0.6499 -4.7519 -0.1139 C 0 0 0 0 0 0 1.0339 -3.4064 0.0491 C 0 0 0 0 0 0 -0.1850 -5.5700 1.1546 Cl 0 0 0 0 0 0 5.0530 6.2149 -0.2161 H 0 0 0 0 0 0 5.4740 4.7766 0.7053 H 0 0 0 0 0 0 5.4649 4.7362 -1.0755 H 0 0 0 0 0 0 5.2673 2.5907 -0.1806 H 0 0 0 0 0 0 4.5363 0.2368 -0.0121 H 0 0 0 0 0 0 0.3221 3.8967 -1.9588 H 0 0 0 0 0 0 -0.1635 5.3952 -1.1679 H 0 0 0 0 0 0 1.5105 5.1804 -1.6740 H 0 0 0 0 0 0 2.4109 -0.9725 -1.7242 H 0 0 0 0 0 0 2.5372 -2.9227 -2.9868 H 0 0 0 0 0 0 1.8576 -5.2818 -3.2632 H 0 0 0 0 0 0 0.6507 -6.4627 -1.4315 H 0 0 0 0 0 0 0.7835 -2.9154 0.9768 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC00181957 > 14_R_13_16_6_15 > 28.0098 > 4.52379e-05 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC00181957-131 $$$$ ZINC00181958 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.5309 0.5807 0.7074 C 0 0 0 0 0 0 -0.4181 1.2023 1.5600 O 0 0 0 0 0 0 -1.7445 0.8424 1.4421 C 0 0 0 0 0 0 -2.2226 -0.0965 0.4821 C 0 0 0 0 0 0 -3.5913 -0.4381 0.4168 C 0 0 0 0 0 0 -4.4717 0.1746 1.3229 C 0 0 0 0 0 0 -4.0212 1.0853 2.2538 C 0 0 0 0 0 0 -2.6622 1.4473 2.3403 C 0 0 0 0 0 0 -2.2343 2.3361 3.2921 O 0 0 0 0 0 0 -1.9805 3.6350 2.7835 C 0 0 0 0 0 0 -5.1818 1.5187 3.0337 C 0 0 0 0 0 0 -5.2045 2.3478 3.9414 O 0 0 0 0 0 0 -6.2709 0.8337 2.5670 O 0 0 0 0 0 0 -5.9475 0.0023 1.4768 C 0 0 2 0 0 0 -6.4750 0.3517 0.5874 H 0 0 0 0 0 0 -6.2789 -1.3937 1.6982 N 0 0 0 0 0 0 -7.5380 -1.8731 1.7805 C 0 0 0 0 0 0 -7.7160 -3.2161 2.1753 C 0 0 0 0 0 0 -9.0083 -3.7677 2.2760 C 0 0 0 0 0 0 -10.1364 -2.9790 1.9815 C 0 0 0 0 0 0 -9.9701 -1.6386 1.5871 C 0 0 0 0 0 0 -8.6778 -1.0868 1.4866 C 0 0 0 0 0 0 -11.3512 -0.6708 1.2251 Cl 0 0 0 0 0 0 0.5486 -0.5005 0.8509 H 0 0 0 0 0 0 1.5256 0.9597 0.9418 H 0 0 0 0 0 0 0.3320 0.8052 -0.3413 H 0 0 0 0 0 0 -1.5539 -0.5738 -0.2170 H 0 0 0 0 0 0 -3.9542 -1.1512 -0.3095 H 0 0 0 0 0 0 -1.7081 4.2990 3.6035 H 0 0 0 0 0 0 -1.1597 3.6363 2.0658 H 0 0 0 0 0 0 -2.8677 4.0468 2.3003 H 0 0 0 0 0 0 -5.5429 -1.9472 2.1141 H 0 0 0 0 0 0 -6.8633 -3.8392 2.4043 H 0 0 0 0 0 0 -9.1341 -4.7967 2.5795 H 0 0 0 0 0 0 -11.1291 -3.3986 2.0580 H 0 0 0 0 0 0 -8.5883 -0.0538 1.1878 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC00181958 > 14_S_13_16_6_15 > 27.9513 > 3.387e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC00181958-132 $$$$ ZINC00185357 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.1187 0.7745 0.5038 C 0 0 0 0 0 0 4.6192 0.0038 -0.7341 C 0 0 0 0 0 0 5.3549 -1.3472 -0.7893 C 0 0 0 0 0 0 4.9494 0.7855 -2.0208 C 0 0 0 0 0 0 3.1848 -0.2691 -0.6390 N 0 0 0 0 0 0 2.0791 0.5548 -0.5616 C 0 0 0 0 0 0 0.9374 -0.1010 -0.4874 N 0 0 0 0 0 0 -0.0990 0.7119 -0.4152 C 0 0 0 0 0 0 -0.0946 2.0302 -0.4114 N 0 0 0 0 0 0 1.1282 2.5340 -0.4894 C 0 0 0 0 0 0 2.2649 1.8591 -0.5679 N 0 0 0 0 0 0 1.2529 4.2538 -0.4920 Cl 0 0 0 0 0 0 -1.3070 0.0638 -0.3372 N 0 0 0 0 0 0 -2.5721 0.4099 -0.0308 C 0 0 0 0 0 0 -3.1485 1.6360 -0.4313 C 0 0 0 0 0 0 -4.4801 1.9379 -0.0932 C 0 0 0 0 0 0 -5.2450 1.0124 0.6390 C 0 0 0 0 0 0 -4.6803 -0.2172 1.0285 C 0 0 0 0 0 0 -3.3392 -0.5313 0.6930 C 0 0 0 0 0 0 -2.7191 -1.7201 1.0280 O 0 0 0 0 0 0 -3.4551 -2.6722 1.7813 C 0 0 0 0 0 0 4.8861 0.2442 1.4279 H 0 0 0 0 0 0 6.1996 0.9162 0.4719 H 0 0 0 0 0 0 4.6733 1.7670 0.5744 H 0 0 0 0 0 0 5.0489 -1.9377 -1.6542 H 0 0 0 0 0 0 6.4346 -1.2081 -0.8611 H 0 0 0 0 0 0 5.1668 -1.9454 0.1034 H 0 0 0 0 0 0 4.4991 1.7784 -2.0226 H 0 0 0 0 0 0 6.0249 0.9275 -2.1323 H 0 0 0 0 0 0 4.5952 0.2632 -2.9101 H 0 0 0 0 0 0 2.9269 -1.2426 -0.6285 H 0 0 0 0 0 0 -1.1727 -0.9267 -0.2008 H 0 0 0 0 0 0 -2.5774 2.3544 -1.0006 H 0 0 0 0 0 0 -4.9119 2.8799 -0.3985 H 0 0 0 0 0 0 -6.2680 1.2437 0.8985 H 0 0 0 0 0 0 -5.2999 -0.9044 1.5827 H 0 0 0 0 0 0 -4.3349 -3.0176 1.2367 H 0 0 0 0 0 0 -2.8262 -3.5411 1.9750 H 0 0 0 0 0 0 -3.7619 -2.2665 2.7463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 32 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 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00185357 > -199.627 > 4.90041e-05 > 1 > ZINC00185357-133 $$$$ ZINC00188300 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.2349 -2.1384 -0.3825 C 0 0 0 0 0 0 -8.5194 -3.4719 -0.1501 C 0 0 0 0 0 0 -7.1228 -3.2441 -0.0865 O 0 0 0 0 0 0 -6.2899 -4.2816 0.1147 C 0 0 0 0 0 0 -6.6649 -5.4470 0.2494 O 0 0 0 0 0 0 -4.8762 -3.8983 0.1599 C 0 0 0 0 0 0 -3.7598 -4.6860 0.3499 C 0 0 0 0 0 0 -2.5596 -3.9639 0.3319 N 0 0 0 0 0 0 -2.7574 -2.6607 0.1351 C 0 0 0 0 0 0 -4.4490 -2.2119 -0.0483 S 0 0 0 0 0 0 -1.6306 -1.8168 0.0961 N 0 0 0 0 0 0 -1.5978 -0.4916 -0.1037 C 0 0 0 0 0 0 -2.5842 0.2152 -0.2979 O 0 0 0 0 0 0 -0.2144 0.0933 -0.0873 C 0 0 0 0 0 0 0.7821 -0.4723 -0.9185 C 0 0 0 0 0 0 2.0846 0.0620 -0.9461 C 0 0 0 0 0 0 2.4041 1.1715 -0.1433 C 0 0 0 0 0 0 1.4206 1.7433 0.6852 C 0 0 0 0 0 0 0.1143 1.2147 0.7197 C 0 0 0 0 0 0 -1.0238 1.9478 1.7976 Cl 0 0 0 0 0 0 -3.7042 -6.1692 0.5642 C 0 0 0 0 0 0 -9.0290 -1.4376 0.4270 H 0 0 0 0 0 0 -8.9106 -1.6777 -1.3158 H 0 0 0 0 0 0 -10.3141 -2.2807 -0.4361 H 0 0 0 0 0 0 -8.7449 -4.1671 -0.9601 H 0 0 0 0 0 0 -8.8633 -3.9273 0.7799 H 0 0 0 0 0 0 -0.7473 -2.2703 0.2542 H 0 0 0 0 0 0 0.5461 -1.3120 -1.5571 H 0 0 0 0 0 0 2.8366 -0.3740 -1.5890 H 0 0 0 0 0 0 3.4016 1.5865 -0.1630 H 0 0 0 0 0 0 1.6676 2.5935 1.3043 H 0 0 0 0 0 0 -4.1365 -6.7046 -0.2813 H 0 0 0 0 0 0 -2.6803 -6.5227 0.6878 H 0 0 0 0 0 0 -4.2607 -6.4582 1.4559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00188300 > -11.3643 > 9.98529e-05 > 1 > ZINC00188300-134 $$$$ ZINC00188740 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.0107 -7.0077 2.6474 C 0 0 0 0 0 0 -3.0017 -6.8815 1.1545 C 0 0 0 0 0 0 -2.4041 -7.7448 0.1953 C 0 0 0 0 0 0 -2.6975 -7.1723 -1.0102 C 0 0 0 0 0 0 -3.4372 -6.0357 -0.7419 N 0 0 0 0 0 0 -3.6054 -5.8507 0.5880 N 0 0 0 0 0 0 -3.9884 -5.0596 -1.6716 C 0 0 0 0 0 0 -3.0031 -3.9225 -1.9469 C 0 0 0 0 0 0 -2.8082 -3.5368 -3.0995 O 0 0 0 0 0 0 -2.3948 -3.3913 -0.8764 N 0 0 0 0 0 0 -1.4903 -2.3875 -0.9306 N 0 0 0 0 0 0 -0.9573 -2.0131 0.1771 C 0 0 0 0 0 0 0.0470 -0.9317 0.2622 C 0 0 0 0 0 0 0.5438 -0.6145 1.5464 C 0 0 0 0 0 0 1.5026 0.4004 1.7206 C 0 0 0 0 0 0 1.9807 1.1157 0.6095 C 0 0 0 0 0 0 1.4973 0.8130 -0.6760 C 0 0 0 0 0 0 0.5374 -0.2017 -0.8587 C 0 0 0 0 0 0 0.1157 -0.4401 -2.1355 O 0 0 0 0 0 0 2.0909 0.7652 3.2998 Cl 0 0 0 0 0 0 -2.3403 -7.5981 -2.3959 C 0 0 0 0 0 0 -4.0306 -7.0120 3.0325 H 0 0 0 0 0 0 -2.5307 -7.9319 2.9687 H 0 0 0 0 0 0 -2.4811 -6.1771 3.1135 H 0 0 0 0 0 0 -1.8436 -8.6515 0.3684 H 0 0 0 0 0 0 -4.9100 -4.6482 -1.2592 H 0 0 0 0 0 0 -4.2506 -5.5571 -2.6052 H 0 0 0 0 0 0 -2.5942 -3.7994 0.0307 H 0 0 0 0 0 0 -1.2467 -2.5047 1.1079 H 0 0 0 0 0 0 0.1928 -1.1490 2.4169 H 0 0 0 0 0 0 2.7167 1.8951 0.7422 H 0 0 0 0 0 0 1.8643 1.3624 -1.5310 H 0 0 0 0 0 0 -0.5351 -1.1363 -2.1724 H 0 0 0 0 0 0 -1.8457 -6.7903 -2.9365 H 0 0 0 0 0 0 -1.6635 -8.4522 -2.3794 H 0 0 0 0 0 0 -3.2307 -7.8858 -2.9548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00188740 > -5.47054 > 0.000120981 > 1 > ZINC00188740-135 $$$$ ZINC00189425 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7885 -0.7475 -0.8677 C 0 0 0 0 0 0 1.7093 -0.7364 0.3700 C 0 0 0 0 0 0 2.2550 -2.1736 0.5543 C 0 0 0 0 0 0 0.9059 -0.3745 1.6353 C 0 0 0 0 0 0 2.8007 0.2412 0.1763 N 0 0 0 0 0 0 2.7520 1.6133 -0.0760 C 0 0 0 0 0 0 4.0345 2.0805 -0.1616 C 0 0 0 0 0 0 4.8036 0.9345 0.0546 C 0 0 0 0 0 0 4.0988 -0.1630 0.2617 N 0 0 0 0 0 0 6.2836 1.0713 0.0646 C 0 0 0 0 0 0 6.5227 2.8870 -0.0342 S 0 0 0 0 0 0 4.7800 3.3574 -0.3691 C 0 0 0 0 0 0 1.5893 2.3081 -0.1395 N 0 0 0 0 0 0 1.3145 3.4472 -0.7887 C 0 0 0 0 0 0 2.1119 4.1007 -1.4550 O 0 0 0 0 0 0 -0.1126 3.8905 -0.6647 C 0 0 0 0 0 0 -0.6904 4.0179 0.6209 C 0 0 0 0 0 0 -2.0060 4.4962 0.7701 C 0 0 0 0 0 0 -2.7532 4.8604 -0.3642 C 0 0 0 0 0 0 -2.1867 4.7356 -1.6469 C 0 0 0 0 0 0 -0.8730 4.2427 -1.8129 C 0 0 0 0 0 0 -0.3482 4.0724 -3.1796 N 0 3 0 0 0 0 -0.4582 5.0197 -3.9500 O 0 0 0 0 0 0 0.0864 2.9676 -3.4913 O 0 5 0 0 0 0 1.3584 -0.9616 -1.7733 H 0 0 0 0 0 0 0.0180 -1.5143 -0.7812 H 0 0 0 0 0 0 0.2753 0.1995 -1.0250 H 0 0 0 0 0 0 2.9010 -2.2486 1.4302 H 0 0 0 0 0 0 1.4501 -2.8970 0.6848 H 0 0 0 0 0 0 2.8395 -2.4918 -0.3102 H 0 0 0 0 0 0 0.4060 0.5890 1.5566 H 0 0 0 0 0 0 0.1344 -1.1181 1.8382 H 0 0 0 0 0 0 1.5572 -0.3359 2.5098 H 0 0 0 0 0 0 6.7263 0.6693 0.9757 H 0 0 0 0 0 0 6.7329 0.5786 -0.7975 H 0 0 0 0 0 0 4.6955 3.7213 -1.3934 H 0 0 0 0 0 0 4.4608 4.1523 0.3048 H 0 0 0 0 0 0 0.7932 1.8445 0.2639 H 0 0 0 0 0 0 -0.1159 3.7770 1.5047 H 0 0 0 0 0 0 -2.4373 4.6002 1.7562 H 0 0 0 0 0 0 -3.7603 5.2369 -0.2521 H 0 0 0 0 0 0 -2.7642 5.0087 -2.5190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00189425 > 18.979 > 7.63732e-05 > 1 > ZINC00189425-136 $$$$ ZINC00196107 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.2498 4.9984 1.0781 C 0 0 0 0 0 0 6.0629 3.6500 0.4608 C 0 0 0 0 0 0 6.3513 3.1859 -0.7903 C 0 0 0 0 0 0 5.9198 1.8259 -0.8157 C 0 0 0 0 0 0 5.4136 1.4688 0.3654 N 0 0 0 0 0 0 5.4919 2.5825 1.1364 N 0 0 0 0 0 0 4.9380 2.5438 2.4853 C 0 0 0 0 0 0 3.4793 3.0118 2.4999 C 0 0 0 0 0 0 3.1036 3.8084 3.3576 O 0 0 0 0 0 0 2.6971 2.4987 1.5382 N 0 0 0 0 0 0 1.3741 2.8439 1.1686 C 0 0 0 0 0 0 0.4157 3.3246 2.0909 C 0 0 0 0 0 0 -0.8914 3.6225 1.6601 C 0 0 0 0 0 0 -1.2498 3.4386 0.3111 C 0 0 0 0 0 0 -0.3017 2.9526 -0.6099 C 0 0 0 0 0 0 1.0080 2.6497 -0.1841 C 0 0 0 0 0 0 2.2142 2.0536 -1.3444 S 0 0 0 0 0 0 1.3318 1.0834 -2.5970 C 0 0 0 0 0 0 5.9943 0.9205 -1.9849 N 0 3 0 0 0 0 6.5498 1.3090 -3.0068 O 0 0 0 0 0 0 5.4940 -0.1960 -1.8748 O 0 5 0 0 0 0 7.0680 4.1207 -2.0570 Cl 0 0 0 0 0 0 6.9548 4.9516 1.9079 H 0 0 0 0 0 0 6.6364 5.7132 0.3515 H 0 0 0 0 0 0 5.3042 5.3886 1.4560 H 0 0 0 0 0 0 5.5381 3.1756 3.1406 H 0 0 0 0 0 0 4.9976 1.5274 2.8767 H 0 0 0 0 0 0 3.1792 1.9097 0.8680 H 0 0 0 0 0 0 0.6664 3.4635 3.1324 H 0 0 0 0 0 0 -1.6189 3.9925 2.3684 H 0 0 0 0 0 0 -2.2522 3.6720 -0.0179 H 0 0 0 0 0 0 -0.5873 2.8263 -1.6424 H 0 0 0 0 0 0 0.7038 0.3287 -2.1231 H 0 0 0 0 0 0 0.7063 1.7246 -3.2177 H 0 0 0 0 0 0 2.0467 0.5766 -3.2457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00196107 > 30.902 > 0.000106318 > 1 > ZINC00196107-137 $$$$ ZINC00198926 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.0742 2.8495 0.5759 C 0 0 0 0 0 0 -2.8229 3.5256 0.2483 N 0 0 0 0 0 0 -2.8996 4.9855 0.2725 C 0 0 0 0 0 0 -2.3119 5.6593 -0.9578 C 0 0 0 0 0 0 -1.5983 6.8683 -0.8203 C 0 0 0 0 0 0 -1.0424 7.4965 -1.9518 C 0 0 0 0 0 0 -1.1971 6.9183 -3.2265 C 0 0 0 0 0 0 -1.9121 5.7139 -3.3702 C 0 0 0 0 0 0 -2.4721 5.0883 -2.2398 C 0 0 0 0 0 0 -1.5940 2.8517 0.2000 C 0 0 0 0 0 0 -1.4324 1.7060 -0.5059 C 0 0 0 0 0 0 -2.6541 0.9581 -1.4762 Cl 0 0 0 0 0 0 0.0406 0.8003 -0.5686 Cl 0 0 0 0 0 0 -0.4367 3.4038 0.9122 C 0 0 0 0 0 0 0.6085 3.9909 0.2586 C 0 0 0 0 0 0 0.6454 4.1944 -1.1062 N 0 0 0 0 0 0 1.7967 5.0113 -1.4465 C 0 0 0 0 0 0 2.5289 5.2376 -0.1111 C 0 0 0 0 0 0 1.7378 4.5033 0.8559 N 0 0 0 0 0 0 -0.4467 3.2687 2.3621 N 0 3 0 0 0 0 0.0124 4.1753 3.0566 O 0 0 0 0 0 0 -0.9498 2.2615 2.8540 O 0 5 0 0 0 0 -4.6210 3.3850 1.3532 H 0 0 0 0 0 0 -4.7130 2.7790 -0.3052 H 0 0 0 0 0 0 -3.8926 1.8406 0.9496 H 0 0 0 0 0 0 -3.9383 5.3096 0.3539 H 0 0 0 0 0 0 -2.3974 5.3557 1.1678 H 0 0 0 0 0 0 -1.4682 7.3150 0.1552 H 0 0 0 0 0 0 -0.4965 8.4224 -1.8411 H 0 0 0 0 0 0 -0.7716 7.4008 -4.0948 H 0 0 0 0 0 0 -2.0355 5.2712 -4.3484 H 0 0 0 0 0 0 -3.0210 4.1640 -2.3565 H 0 0 0 0 0 0 -0.2321 4.3791 -1.5845 H 0 0 0 0 0 0 1.4790 5.9536 -1.8939 H 0 0 0 0 0 0 2.4300 4.4861 -2.1623 H 0 0 0 0 0 0 2.5658 6.2956 0.1509 H 0 0 0 0 0 0 3.5482 4.8507 -0.1429 H 0 0 0 0 0 0 1.7298 4.7475 1.8427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00198926 > 109.055 > 0.000140657 > 1 > ZINC00198926-138 $$$$ ZINC00199834 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.6582 -4.6838 0.2835 C 0 0 0 0 0 0 6.1605 -3.8018 -0.7096 O 0 0 0 0 0 0 5.8477 -2.4643 -0.6094 C 0 0 0 0 0 0 6.3970 -1.6070 -1.5823 C 0 0 0 0 0 0 6.1290 -0.2255 -1.5627 C 0 0 0 0 0 0 5.3022 0.3252 -0.5591 C 0 0 0 0 0 0 4.7478 -0.5300 0.4195 C 0 0 0 0 0 0 5.0174 -1.9117 0.3965 C 0 0 0 0 0 0 4.9957 1.7187 -0.5556 N 0 0 0 0 0 0 3.7152 2.2716 -0.5186 C 0 0 0 0 0 0 3.7772 3.5478 -0.3229 N 0 0 0 0 0 0 5.0985 3.7989 -0.2651 N 0 0 0 0 0 0 5.4447 4.7348 -0.1095 H 0 0 0 0 0 0 5.8862 2.7218 -0.3850 C 0 0 0 0 0 0 7.5476 2.7233 -0.2861 S 0 0 0 0 0 0 2.4213 1.5363 -0.6636 C 0 0 0 0 0 0 2.2875 0.4869 -1.5948 C 0 0 0 0 0 0 1.0635 -0.1942 -1.7211 C 0 0 0 0 0 0 -0.0502 0.1713 -0.9247 C 0 0 0 0 0 0 0.0739 1.2354 -0.0010 C 0 0 0 0 0 0 1.3119 1.9145 0.1206 C 0 0 0 0 0 0 -1.0443 1.5510 0.7430 O 0 0 0 0 0 0 -0.9725 2.6411 1.6495 C 0 0 0 0 0 0 -1.2767 -0.4558 -0.9961 O 0 0 0 0 0 0 -1.4395 -1.5253 -1.9150 C 0 0 0 0 0 0 6.0088 -5.6949 0.0769 H 0 0 0 0 0 0 6.0132 -4.4088 1.2776 H 0 0 0 0 0 0 4.5676 -4.7065 0.2815 H 0 0 0 0 0 0 7.0345 -2.0161 -2.3524 H 0 0 0 0 0 0 6.5637 0.4083 -2.3223 H 0 0 0 0 0 0 4.1118 -0.1327 1.1971 H 0 0 0 0 0 0 4.5734 -2.5269 1.1636 H 0 0 0 0 0 0 3.1221 0.1961 -2.2168 H 0 0 0 0 0 0 1.0050 -0.9962 -2.4405 H 0 0 0 0 0 0 1.4341 2.7293 0.8177 H 0 0 0 0 0 0 -1.9399 2.7672 2.1355 H 0 0 0 0 0 0 -0.2328 2.4619 2.4308 H 0 0 0 0 0 0 -0.7390 3.5740 1.1346 H 0 0 0 0 0 0 -0.7632 -2.3510 -1.6903 H 0 0 0 0 0 0 -2.4583 -1.9063 -1.8446 H 0 0 0 0 0 0 -1.2820 -1.1957 -2.9428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 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 12 13 1 0 0 0 12 14 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 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00199834 > 43.2982 > 6.04474e-05 > 1 > ZINC00199834-139 $$$$ ZINC00200247 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.9743 5.7665 0.5762 C 0 0 0 0 0 0 6.6054 6.3829 0.4900 C 0 0 0 0 0 0 6.3745 7.7339 0.3270 C 0 0 0 0 0 0 4.6890 8.1694 0.2514 S 0 0 0 0 0 0 4.2092 6.4972 0.4461 C 0 0 0 0 0 0 5.3498 5.6460 0.5655 C 0 0 0 0 0 0 5.0193 4.2778 0.7307 C 0 0 0 0 0 0 3.7391 3.8775 0.7619 N 0 0 0 0 0 0 2.7843 4.7995 0.6322 C 0 0 0 0 0 0 2.9048 6.1106 0.4755 N 0 0 0 0 0 0 1.1067 4.2225 0.6855 S 0 0 0 0 0 0 1.3502 2.4226 0.5500 C 0 0 0 0 0 0 0.0444 1.6288 0.4700 C 0 0 0 0 0 0 -1.0420 2.2089 0.5053 O 0 0 0 0 0 0 0.1598 0.1441 0.3507 C 0 0 0 0 0 0 1.4136 -0.5153 0.3040 C 0 0 0 0 0 0 1.4794 -1.9182 0.1905 C 0 0 0 0 0 0 0.2973 -2.6784 0.1222 C 0 0 0 0 0 0 -0.9531 -2.0350 0.1674 C 0 0 0 0 0 0 -1.0203 -0.6327 0.2808 C 0 0 0 0 0 0 5.9315 3.3108 0.8689 N 0 0 0 0 0 0 7.4032 8.8121 0.2125 C 0 0 0 0 0 0 8.1487 5.3314 1.5606 H 0 0 0 0 0 0 8.0981 4.9773 -0.1660 H 0 0 0 0 0 0 8.7699 6.4904 0.4009 H 0 0 0 0 0 0 1.9199 2.0807 1.4135 H 0 0 0 0 0 0 1.9409 2.2193 -0.3428 H 0 0 0 0 0 0 2.3421 0.0338 0.3532 H 0 0 0 0 0 0 2.4393 -2.4135 0.1551 H 0 0 0 0 0 0 0.3487 -3.7542 0.0350 H 0 0 0 0 0 0 -1.8629 -2.6158 0.1150 H 0 0 0 0 0 0 -1.9890 -0.1520 0.3141 H 0 0 0 0 0 0 6.8991 3.5548 1.0098 H 0 0 0 0 0 0 5.6398 2.3866 1.1433 H 0 0 0 0 0 0 6.9402 9.7957 0.1278 H 0 0 0 0 0 0 8.0510 8.8257 1.0892 H 0 0 0 0 0 0 8.0260 8.6619 -0.6694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00200247 > -45.4929 > 0.000160559 > 1 > ZINC00200247-140 $$$$ ZINC00203436 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.6593 -2.8175 -1.4212 C 0 0 0 0 0 0 -4.7841 -3.3878 -0.2876 C 0 0 0 0 0 0 -4.4466 -4.8511 -0.6469 C 0 0 0 0 0 0 -5.5917 -3.4017 1.0252 C 0 0 0 0 0 0 -3.5324 -2.5086 -0.1120 C 0 0 0 0 0 0 -3.6844 -1.1401 0.2145 C 0 0 0 0 0 0 -2.5641 -0.3042 0.3832 C 0 0 0 0 0 0 -1.2637 -0.8221 0.2183 C 0 0 0 0 0 0 -1.0963 -2.1865 -0.0916 C 0 0 0 0 0 0 -2.2192 -3.0206 -0.2594 C 0 0 0 0 0 0 -0.0648 0.0466 0.4017 C 0 0 0 0 0 0 0.9271 -0.2722 1.1680 N 0 0 0 0 0 0 1.7692 0.7804 1.0636 N 0 0 0 0 0 0 2.6339 0.8090 1.5840 H 0 0 0 0 0 0 1.3577 1.7561 0.2415 C 0 0 0 0 0 0 2.1737 3.1612 -0.1151 S 0 0 0 0 0 0 0.1892 1.2654 -0.2137 N 0 0 0 0 0 0 -0.7521 1.9449 -1.1129 C 0 0 0 0 0 0 -1.3946 3.1537 -0.5066 C 0 0 0 0 0 0 -1.8062 4.3529 -1.0169 C 0 0 0 0 0 0 -2.3555 5.0854 0.0718 C 0 0 0 0 0 0 -2.2445 4.2754 1.1657 C 0 0 0 0 0 0 -1.6677 3.0907 0.8284 O 0 0 0 0 0 0 -5.1069 -2.7766 -2.3607 H 0 0 0 0 0 0 -6.5450 -3.4312 -1.5886 H 0 0 0 0 0 0 -6.0080 -1.8078 -1.2047 H 0 0 0 0 0 0 -3.8528 -5.3311 0.1320 H 0 0 0 0 0 0 -5.3515 -5.4478 -0.7674 H 0 0 0 0 0 0 -3.8950 -4.9191 -1.5854 H 0 0 0 0 0 0 -5.9378 -2.4074 1.3067 H 0 0 0 0 0 0 -6.4753 -4.0355 0.9434 H 0 0 0 0 0 0 -4.9904 -3.7829 1.8515 H 0 0 0 0 0 0 -4.6694 -0.7165 0.3437 H 0 0 0 0 0 0 -2.7098 0.7341 0.6450 H 0 0 0 0 0 0 -0.1030 -2.5979 -0.2035 H 0 0 0 0 0 0 -2.0404 -4.0569 -0.5001 H 0 0 0 0 0 0 -0.1999 2.2493 -2.0029 H 0 0 0 0 0 0 -1.5187 1.2612 -1.4748 H 0 0 0 0 0 0 -1.7141 4.6677 -2.0462 H 0 0 0 0 0 0 -2.7747 6.0809 0.0575 H 0 0 0 0 0 0 -2.5101 4.3797 2.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 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 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC00203436 > 10.4033 > 0.000100835 > 1 > ZINC00203436-141 $$$$ ZINC00203966 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.5989 0.8081 1.3611 C 0 0 0 0 0 0 -6.0186 0.7319 -0.0598 C 0 0 0 0 0 0 -4.5641 0.5072 -0.0430 N 0 0 0 0 0 0 -3.6765 1.5862 0.0565 C 0 0 0 0 0 0 -2.3983 1.1745 0.0456 C 0 0 0 0 0 0 -2.2424 -0.5698 -0.0840 S 0 0 0 0 0 0 -3.9862 -0.7318 -0.1215 C 0 0 0 0 0 0 -4.7297 -2.2212 -0.2318 S 0 0 0 0 0 0 -1.1755 1.9812 0.1389 C 0 0 0 0 0 0 -1.1604 3.2062 0.2636 O 0 0 0 0 0 0 -0.0377 1.2737 0.0773 N 0 0 0 0 0 0 1.3109 1.8241 0.0888 C 0 0 1 0 0 0 1.3075 2.7494 -0.4920 H 0 0 0 0 0 0 1.7555 2.1541 1.5227 C 0 0 0 0 0 0 2.2794 0.8544 -0.5717 C 0 0 0 0 0 0 2.3178 -0.5029 -0.1791 C 0 0 0 0 0 0 3.2137 -1.3963 -0.7980 C 0 0 0 0 0 0 4.0776 -0.9386 -1.8111 C 0 0 0 0 0 0 4.0476 0.4135 -2.2027 C 0 0 0 0 0 0 3.1523 1.3076 -1.5838 C 0 0 0 0 0 0 -4.1140 2.8986 0.1575 N 0 0 0 0 0 0 -6.4482 -0.1281 1.8999 H 0 0 0 0 0 0 -6.1318 1.6054 1.9400 H 0 0 0 0 0 0 -7.6712 1.0018 1.3317 H 0 0 0 0 0 0 -6.2366 1.6533 -0.5994 H 0 0 0 0 0 0 -6.5291 -0.0476 -0.6261 H 0 0 0 0 0 0 -0.1145 0.2802 -0.0667 H 0 0 0 0 0 0 1.0896 2.8837 1.9850 H 0 0 0 0 0 0 1.7698 1.2667 2.1555 H 0 0 0 0 0 0 2.7589 2.5807 1.5277 H 0 0 0 0 0 0 1.6688 -0.8631 0.6058 H 0 0 0 0 0 0 3.2416 -2.4327 -0.4934 H 0 0 0 0 0 0 4.7656 -1.6235 -2.2856 H 0 0 0 0 0 0 4.7122 0.7655 -2.9786 H 0 0 0 0 0 0 3.1378 2.3430 -1.8928 H 0 0 0 0 0 0 -3.4399 3.6525 0.2644 H 0 0 0 0 0 0 -5.0853 3.1568 0.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00203966 > 12_S_11_15_14_13 > 29.2447 > 0.000117213 > 1 > 12_S_11_15_14_13 > 12_S_11_15_14_13 > ZINC00203966-142 $$$$ ZINC00204293 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6871 7.0654 7.5844 C 0 0 0 0 0 0 2.4988 8.0664 6.4221 C 0 0 0 0 0 0 2.6872 7.3157 5.0640 C 0 0 0 0 0 0 1.4337 6.6265 4.6078 C 0 0 0 0 0 0 0.1928 6.8862 5.1158 C 0 0 0 0 0 0 -1.0537 5.9055 4.3990 S 0 0 0 0 0 0 0.2030 5.1673 3.3962 C 0 0 0 0 0 0 1.4346 5.6408 3.6160 N 0 0 0 0 0 0 0.0478 4.1620 2.4217 N 0 0 0 0 0 0 -1.0780 3.5463 2.0275 C 0 0 0 0 0 0 -2.1915 3.7894 2.4846 O 0 0 0 0 0 0 -0.9530 2.4731 0.9346 C 0 0 0 0 0 0 0.4755 2.2624 0.4417 C 0 0 0 0 0 0 1.3106 1.3115 1.0685 C 0 0 0 0 0 0 2.6319 1.1242 0.6171 C 0 0 0 0 0 0 3.1233 1.8813 -0.4627 C 0 0 0 0 0 0 2.2929 2.8267 -1.0929 C 0 0 0 0 0 0 0.9710 3.0169 -0.6444 C 0 0 0 0 0 0 4.3930 1.7010 -0.8939 F 0 0 0 0 0 0 -0.0901 7.8612 6.1480 C 0 0 0 0 0 0 -1.1924 8.0139 6.6694 O 0 0 0 0 0 0 1.0976 8.7532 6.5348 C 0 0 0 0 0 0 3.5824 9.1554 6.5517 C 0 0 0 0 0 0 3.6823 6.6190 7.5718 H 0 0 0 0 0 0 2.5628 7.5505 8.5536 H 0 0 0 0 0 0 1.9680 6.2463 7.5374 H 0 0 0 0 0 0 3.5143 6.6069 5.1264 H 0 0 0 0 0 0 2.9768 8.0298 4.2920 H 0 0 0 0 0 0 0.8956 3.8683 1.9616 H 0 0 0 0 0 0 -1.5929 2.7540 0.0974 H 0 0 0 0 0 0 -1.3499 1.5344 1.3230 H 0 0 0 0 0 0 0.9445 0.7223 1.8978 H 0 0 0 0 0 0 3.2733 0.3984 1.0951 H 0 0 0 0 0 0 2.6750 3.4030 -1.9227 H 0 0 0 0 0 0 0.3426 3.7450 -1.1383 H 0 0 0 0 0 0 0.9362 9.1274 7.5459 H 0 0 0 0 0 0 1.0602 9.6216 5.8772 H 0 0 0 0 0 0 3.4972 9.9032 5.7620 H 0 0 0 0 0 0 3.5083 9.6808 7.5049 H 0 0 0 0 0 0 4.5853 8.7304 6.4907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 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 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 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 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00204293 > 5.04316 > 0.000158487 > 1 > ZINC00204293-143 $$$$ ZINC00206253 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3503 -6.8859 -1.3161 C 0 0 0 0 0 0 -1.0534 -6.1004 -1.0731 C 0 0 0 0 0 0 -1.0452 -5.2971 0.2437 C 0 0 1 0 0 0 -1.9622 -4.7059 0.2713 H 0 0 0 0 0 0 -1.0471 -6.1973 1.4906 C 0 0 0 0 0 0 0.1246 -4.3217 0.2808 C 0 0 0 0 0 0 1.4545 -4.7950 0.2587 C 0 0 0 0 0 0 2.5324 -3.8908 0.2916 C 0 0 0 0 0 0 2.2857 -2.5060 0.3479 C 0 0 0 0 0 0 0.9632 -2.0195 0.3731 C 0 0 0 0 0 0 -0.1180 -2.9321 0.3374 C 0 0 0 0 0 0 0.8418 -0.6085 0.4290 N 0 0 0 0 0 0 -0.2495 0.1728 0.4610 C 0 0 0 0 0 0 -1.4044 -0.2359 0.5546 O 0 0 0 0 0 0 0.0105 1.6487 0.4778 C 0 0 0 0 0 0 -0.8481 2.5094 1.1916 C 0 0 0 0 0 0 -0.6003 3.8936 1.1706 C 0 0 0 0 0 0 0.4931 4.3664 0.4224 C 0 0 0 0 0 0 1.3130 3.5568 -0.2796 N 0 0 0 0 0 0 1.0640 2.2311 -0.2576 C 0 0 0 0 0 0 -1.7874 5.1699 2.1910 Br 0 0 0 0 0 0 3.3263 -1.6179 0.3764 O 0 0 0 0 0 0 -2.4944 -7.6682 -0.5713 H 0 0 0 0 0 0 -3.2211 -6.2300 -1.2894 H 0 0 0 0 0 0 -2.3311 -7.3679 -2.2938 H 0 0 0 0 0 0 -0.9245 -5.4058 -1.9048 H 0 0 0 0 0 0 -0.1997 -6.7776 -1.1119 H 0 0 0 0 0 0 -1.0450 -5.5960 2.4004 H 0 0 0 0 0 0 -1.9328 -6.8306 1.5273 H 0 0 0 0 0 0 -0.1730 -6.8476 1.5216 H 0 0 0 0 0 0 1.6520 -5.8562 0.2156 H 0 0 0 0 0 0 3.5419 -4.2735 0.2724 H 0 0 0 0 0 0 -1.1400 -2.5868 0.3522 H 0 0 0 0 0 0 1.7468 -0.1608 0.4372 H 0 0 0 0 0 0 -1.6842 2.1181 1.7534 H 0 0 0 0 0 0 0.7141 5.4228 0.3847 H 0 0 0 0 0 0 1.7359 1.6217 -0.8447 H 0 0 0 0 0 0 4.1710 -2.0424 0.3661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00206253 > 3_R_6_2_5_4 > -34.0153 > 0.000107381 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00206253-144 $$$$ ZINC00206254 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1117 1.4218 -0.2163 C 0 0 0 0 0 0 -0.6775 1.8212 1.0389 C 0 0 0 0 0 0 -2.1197 1.2750 1.0721 C 0 0 2 0 0 0 -2.0673 0.2029 0.8741 H 0 0 0 0 0 0 -3.0165 1.8945 -0.0129 C 0 0 0 0 0 0 -2.7385 1.4513 2.4531 C 0 0 0 0 0 0 -2.9384 2.7415 2.9903 C 0 0 0 0 0 0 -3.5111 2.9004 4.2660 C 0 0 0 0 0 0 -3.8865 1.7678 5.0130 C 0 0 0 0 0 0 -3.6903 0.4738 4.4903 C 0 0 0 0 0 0 -3.1166 0.3184 3.2059 C 0 0 0 0 0 0 -4.1080 -0.5859 5.3337 N 0 0 0 0 0 0 -4.0679 -1.9152 5.1497 C 0 0 0 0 0 0 -3.5343 -2.4773 4.1963 O 0 0 0 0 0 0 -4.6440 -2.7407 6.2600 C 0 0 0 0 0 0 -4.0816 -3.9950 6.5730 C 0 0 0 0 0 0 -4.6559 -4.7644 7.6007 C 0 0 0 0 0 0 -5.7832 -4.2531 8.2691 C 0 0 0 0 0 0 -6.3429 -3.0626 7.9691 N 0 0 0 0 0 0 -5.7880 -2.3344 6.9782 C 0 0 0 0 0 0 -3.8788 -6.5597 8.1030 Br 0 0 0 0 0 0 -4.4477 1.9109 6.2528 O 0 0 0 0 0 0 0.1344 0.3388 -0.3414 H 0 0 0 0 0 0 1.1437 1.7670 -0.1483 H 0 0 0 0 0 0 -0.3172 1.8568 -1.1187 H 0 0 0 0 0 0 -0.1398 1.4356 1.9066 H 0 0 0 0 0 0 -0.6784 2.9066 1.1438 H 0 0 0 0 0 0 -2.6370 1.6885 -1.0132 H 0 0 0 0 0 0 -4.0249 1.4825 0.0386 H 0 0 0 0 0 0 -3.0947 2.9761 0.0958 H 0 0 0 0 0 0 -2.6530 3.6155 2.4232 H 0 0 0 0 0 0 -3.6569 3.8959 4.6578 H 0 0 0 0 0 0 -2.9584 -0.6602 2.7803 H 0 0 0 0 0 0 -4.4974 -0.2377 6.1978 H 0 0 0 0 0 0 -3.2183 -4.3649 6.0385 H 0 0 0 0 0 0 -6.2494 -4.8159 9.0643 H 0 0 0 0 0 0 -6.2765 -1.3953 6.7615 H 0 0 0 0 0 0 -4.5283 2.8153 6.5166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00206254 > 3_S_6_2_5_4 > -34.0161 > 8.23462e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC00206254-145 $$$$ ZINC00206257 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.1685 7.5538 1.1773 C 0 0 0 0 0 0 -1.1868 6.7523 -0.1327 C 0 0 0 0 0 0 -1.2698 7.6708 -1.3609 C 0 0 0 0 0 0 0.0025 5.8055 -0.2239 C 0 0 0 0 0 0 1.3208 6.3096 -0.2535 C 0 0 0 0 0 0 2.4170 5.4308 -0.3367 C 0 0 0 0 0 0 2.1999 4.0409 -0.3918 C 0 0 0 0 0 0 0.8891 3.5241 -0.3657 C 0 0 0 0 0 0 -0.2104 4.4111 -0.2794 C 0 0 0 0 0 0 0.7978 2.1110 -0.4258 N 0 0 0 0 0 0 -0.2757 1.3048 -0.4189 C 0 0 0 0 0 0 -1.4425 1.6872 -0.4632 O 0 0 0 0 0 0 0.0171 -0.1645 -0.4559 C 0 0 0 0 0 0 -0.8497 -1.0408 -1.1402 C 0 0 0 0 0 0 -0.5697 -2.4191 -1.1383 C 0 0 0 0 0 0 0.5636 -2.8706 -0.4379 C 0 0 0 0 0 0 1.3925 -2.0462 0.2359 N 0 0 0 0 0 0 1.1126 -0.7265 0.2326 C 0 0 0 0 0 0 -1.7675 -3.7166 -2.1184 Br 0 0 0 0 0 0 3.2586 3.1774 -0.4689 O 0 0 0 0 0 0 -2.0528 8.1857 1.2629 H 0 0 0 0 0 0 -1.1572 6.8872 2.0404 H 0 0 0 0 0 0 -0.2932 8.1998 1.2453 H 0 0 0 0 0 0 -2.0950 6.1471 -0.1245 H 0 0 0 0 0 0 -1.3295 7.0863 -2.2797 H 0 0 0 0 0 0 -2.1558 8.3046 -1.3176 H 0 0 0 0 0 0 -0.4004 8.3236 -1.4387 H 0 0 0 0 0 0 1.4954 7.3747 -0.2116 H 0 0 0 0 0 0 3.4173 5.8367 -0.3565 H 0 0 0 0 0 0 -1.2240 4.0426 -0.2543 H 0 0 0 0 0 0 1.7118 1.6844 -0.4737 H 0 0 0 0 0 0 -1.7166 -0.6659 -1.6653 H 0 0 0 0 0 0 0.8101 -3.9219 -0.4161 H 0 0 0 0 0 0 1.7936 -0.1051 0.7962 H 0 0 0 0 0 0 4.0930 3.6215 -0.4902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00206257 > -36.1971 > 0.000108996 > 1 > ZINC00206257-146 $$$$ ZINC00206262 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.0236 5.9319 1.1646 C 0 0 0 0 0 0 2.7662 5.3065 -0.0326 C 0 0 0 0 0 0 4.2551 5.7002 0.0812 C 0 0 0 0 0 0 2.2220 5.9078 -1.3436 C 0 0 0 0 0 0 2.5469 3.7830 -0.0353 C 0 0 0 0 0 0 1.2299 3.2728 -0.1370 C 0 0 0 0 0 0 0.9838 1.8792 -0.1455 C 0 0 0 0 0 0 2.0670 0.9866 -0.0439 C 0 0 0 0 0 0 3.3828 1.4774 0.0578 C 0 0 0 0 0 0 3.6208 2.8637 0.0610 C 0 0 0 0 0 0 4.7061 0.3739 0.1802 Cl 0 0 0 0 0 0 1.8350 -0.3625 -0.0421 O 0 0 0 0 0 0 -0.2962 1.2739 -0.2417 N 0 0 0 0 0 0 -1.5139 1.8244 -0.3755 C 0 0 0 0 0 0 -1.7251 3.0230 -0.5485 O 0 0 0 0 0 0 -2.6612 0.8580 -0.4074 C 0 0 0 0 0 0 -3.7928 1.1237 -1.2035 C 0 0 0 0 0 0 -4.8636 0.2106 -1.1947 C 0 0 0 0 0 0 -4.7689 -0.9285 -0.3781 C 0 0 0 0 0 0 -3.7014 -1.1856 0.4014 N 0 0 0 0 0 0 -2.6809 -0.3040 0.3918 C 0 0 0 0 0 0 2.3729 5.5113 2.1083 H 0 0 0 0 0 0 2.1777 7.0105 1.2101 H 0 0 0 0 0 0 0.9470 5.7679 1.1143 H 0 0 0 0 0 0 4.8402 5.3152 -0.7548 H 0 0 0 0 0 0 4.3781 6.7839 0.0799 H 0 0 0 0 0 0 4.7008 5.3333 1.0066 H 0 0 0 0 0 0 1.1507 5.7429 -1.4603 H 0 0 0 0 0 0 2.3828 6.9856 -1.3849 H 0 0 0 0 0 0 2.7147 5.4697 -2.2124 H 0 0 0 0 0 0 0.4127 3.9726 -0.2071 H 0 0 0 0 0 0 4.6444 3.1938 0.1408 H 0 0 0 0 0 0 2.6544 -0.8353 0.0265 H 0 0 0 0 0 0 -0.2412 0.2660 -0.2020 H 0 0 0 0 0 0 -3.8402 2.0123 -1.8171 H 0 0 0 0 0 0 -5.7426 0.3818 -1.7983 H 0 0 0 0 0 0 -5.5723 -1.6497 -0.3471 H 0 0 0 0 0 0 -1.8529 -0.5451 1.0428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC00206262 > -37.4791 > 8.89083e-05 > 1 > ZINC00206262-147 $$$$ ZINC00206451 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4038 -0.5925 0.7689 C 0 0 0 0 0 0 0.1256 -0.0056 0.6901 C 0 0 0 0 0 0 -0.0191 1.3282 0.2653 C 0 0 0 0 0 0 1.1290 2.0774 -0.1018 C 0 0 0 0 0 0 2.4048 1.4903 -0.0090 C 0 0 0 0 0 0 2.5535 0.1505 0.4100 C 0 0 0 0 0 0 3.9267 -0.4477 0.5047 C 0 0 0 0 0 0 4.9006 0.2394 0.8085 O 0 0 0 0 0 0 4.0102 -1.7438 0.1687 N 0 0 0 0 0 0 5.1628 -2.4550 0.1864 N 0 0 0 0 0 0 5.1142 -3.6854 -0.1816 C 0 0 0 0 0 0 6.3019 -4.5658 -0.2079 C 0 0 0 0 0 0 6.1026 -5.9018 -0.6228 C 0 0 0 0 0 0 7.1757 -6.8102 -0.6780 C 0 0 0 0 0 0 8.4690 -6.3949 -0.3180 C 0 0 0 0 0 0 8.6857 -5.0688 0.0969 C 0 0 0 0 0 0 7.6166 -4.1532 0.1547 C 0 0 0 0 0 0 7.9053 -2.8834 0.5661 O 0 0 0 0 0 0 6.9012 -8.4342 -1.1878 Cl 0 0 0 0 0 0 1.0245 3.3776 -0.5400 O 0 0 0 0 0 0 -0.2887 3.7647 -0.9282 C 0 0 0 0 0 0 -1.2968 3.2984 0.1338 C 0 0 0 0 0 0 -1.2797 1.8773 0.2136 O 0 0 0 0 0 0 1.4902 -1.6081 1.1263 H 0 0 0 0 0 0 -0.7501 -0.5717 0.9721 H 0 0 0 0 0 0 3.2775 2.0720 -0.2716 H 0 0 0 0 0 0 3.1777 -2.2266 -0.1302 H 0 0 0 0 0 0 4.1620 -4.1187 -0.4928 H 0 0 0 0 0 0 5.1191 -6.2479 -0.9051 H 0 0 0 0 0 0 9.2936 -7.0914 -0.3600 H 0 0 0 0 0 0 9.6800 -4.7485 0.3734 H 0 0 0 0 0 0 7.1360 -2.3211 0.5763 H 0 0 0 0 0 0 -0.3204 4.8493 -1.0326 H 0 0 0 0 0 0 -0.5276 3.3385 -1.9036 H 0 0 0 0 0 0 -1.0596 3.7276 1.1084 H 0 0 0 0 0 0 -2.3032 3.6256 -0.1275 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00206451 > 18.0784 > 0.000107357 > 1 > ZINC00206451-148 $$$$ ZINC00207322 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.7720 5.3888 -0.7134 C 0 0 0 0 0 0 5.7724 4.2651 -0.4344 C 0 0 0 0 0 0 4.4613 4.7747 -0.6303 O 0 0 0 0 0 0 3.3935 3.9280 -0.4305 C 0 0 0 0 0 0 2.1077 4.4694 -0.6218 C 0 0 0 0 0 0 0.9566 3.6794 -0.4420 C 0 0 0 0 0 0 1.0753 2.3244 -0.0741 C 0 0 0 0 0 0 2.3598 1.7779 0.1320 C 0 0 0 0 0 0 3.5103 2.5696 -0.0468 C 0 0 0 0 0 0 -0.0401 1.5902 0.0813 N 0 0 0 0 0 0 -0.2781 -0.1002 -0.1554 S 0 0 0 0 0 0 0.4973 -0.7739 0.8964 O 0 0 0 0 0 0 -1.7353 -0.2566 -0.2599 O 0 0 0 0 0 0 0.4639 -0.4070 -1.7578 C 0 0 0 0 0 0 -0.2162 -0.0018 -2.9215 C 0 0 0 0 0 0 0.3727 -0.2215 -4.1826 C 0 0 0 0 0 0 1.6349 -0.8425 -4.2782 C 0 0 0 0 0 0 2.3159 -1.2515 -3.1069 C 0 0 0 0 0 0 1.7235 -1.0320 -1.8439 C 0 0 0 0 0 0 3.6745 -1.9221 -3.1958 C 0 0 0 0 0 0 2.3300 -1.0928 -5.8390 Cl 0 0 0 0 0 0 7.7967 5.0439 -0.5752 H 0 0 0 0 0 0 6.6746 5.7518 -1.7367 H 0 0 0 0 0 0 6.6077 6.2317 -0.0419 H 0 0 0 0 0 0 5.8946 3.9117 0.5907 H 0 0 0 0 0 0 5.9617 3.4298 -1.1105 H 0 0 0 0 0 0 2.0066 5.5056 -0.9095 H 0 0 0 0 0 0 -0.0140 4.1266 -0.5983 H 0 0 0 0 0 0 2.4800 0.7512 0.4439 H 0 0 0 0 0 0 4.4714 2.1100 0.1232 H 0 0 0 0 0 0 -0.9092 2.0959 0.1263 H 0 0 0 0 0 0 -1.1827 0.4733 -2.8371 H 0 0 0 0 0 0 -0.1424 0.0864 -5.0809 H 0 0 0 0 0 0 2.2236 -1.3363 -0.9359 H 0 0 0 0 0 0 3.6065 -2.8401 -3.7806 H 0 0 0 0 0 0 4.3932 -1.2601 -3.6800 H 0 0 0 0 0 0 4.0616 -2.1783 -2.2094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00207322 > -13.8446 > 5.35239e-05 > 1 > ZINC00207322-149 $$$$ ZINC00208227 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.4087 2.5482 -0.7731 C 0 0 0 0 0 0 -10.9745 1.7676 0.4830 C 0 0 0 0 0 0 -11.7215 0.4218 0.4955 C 0 0 0 0 0 0 -11.3609 2.5450 1.7567 C 0 0 0 0 0 0 -9.5390 1.4846 0.4556 N 0 0 0 0 0 0 -8.4260 2.3021 0.4372 C 0 0 0 0 0 0 -7.2843 1.6400 0.4161 N 0 0 0 0 0 0 -6.2446 2.4499 0.4034 C 0 0 0 0 0 0 -6.2394 3.7669 0.3993 N 0 0 0 0 0 0 -7.4622 4.2785 0.4198 C 0 0 0 0 0 0 -8.6040 3.6075 0.4396 N 0 0 0 0 0 0 -7.5784 5.9986 0.4186 Cl 0 0 0 0 0 0 -5.0329 1.7954 0.3758 N 0 0 0 0 0 0 -3.7468 2.1811 0.2472 C 0 0 0 0 0 0 -2.8815 1.4008 -0.5473 C 0 0 0 0 0 0 -1.5299 1.7638 -0.6934 C 0 0 0 0 0 0 -1.0321 2.9065 -0.0387 C 0 0 0 0 0 0 -1.8805 3.6949 0.7726 C 0 0 0 0 0 0 -3.2361 3.3187 0.9109 C 0 0 0 0 0 0 -1.3600 4.8887 1.4672 N 0 3 0 0 0 0 -2.1187 5.5128 2.2018 O 0 0 0 0 0 0 -0.1871 5.1986 1.2820 O 0 5 0 0 0 0 -11.1360 2.0213 -1.6881 H 0 0 0 0 0 0 -12.4890 2.6972 -0.7922 H 0 0 0 0 0 0 -10.9542 3.5382 -0.8169 H 0 0 0 0 0 0 -11.4622 -0.1754 1.3709 H 0 0 0 0 0 0 -12.8025 0.5687 0.5160 H 0 0 0 0 0 0 -11.4954 -0.1732 -0.3905 H 0 0 0 0 0 0 -10.9048 3.5348 1.7858 H 0 0 0 0 0 0 -12.4396 2.6941 1.8170 H 0 0 0 0 0 0 -11.0539 2.0157 2.6594 H 0 0 0 0 0 0 -9.2902 0.5089 0.4558 H 0 0 0 0 0 0 -5.1808 0.8056 0.2671 H 0 0 0 0 0 0 -3.2463 0.5222 -1.0603 H 0 0 0 0 0 0 -0.8740 1.1656 -1.3094 H 0 0 0 0 0 0 0.0077 3.1773 -0.1577 H 0 0 0 0 0 0 -3.8856 3.9165 1.5341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00208227 > -188.968 > 9.47665e-05 > 1 > ZINC00208227-150 $$$$ ZINC00209056 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.8994 4.2931 2.3198 C 0 0 0 0 0 0 2.1078 2.9780 2.3798 C 0 0 0 0 0 0 0.6528 3.1899 2.8345 C 0 0 0 0 0 0 -0.1617 2.1920 2.0142 C 0 0 2 0 0 0 -0.1760 1.2343 2.5353 H 0 0 0 0 0 0 0.7283 2.0244 0.7859 C 0 0 0 0 0 0 0.3492 1.5478 -0.2842 O 0 0 0 0 0 0 1.9524 2.4740 1.0616 O 0 0 0 0 0 0 -1.6116 2.6556 1.7308 C 0 0 0 0 0 0 -2.5270 1.5814 1.0932 C 0 0 0 0 0 0 -3.0877 2.0003 -0.2688 C 0 0 0 0 0 0 -4.2579 2.3672 -0.3322 O 0 0 0 0 0 0 -2.1992 1.9317 -1.2803 N 0 0 0 0 0 0 -2.2972 2.1775 -2.6153 C 0 0 0 0 0 0 -3.6771 2.5163 -3.5074 S 0 0 0 0 0 0 -1.0412 2.0498 -3.1283 N 0 0 0 0 0 0 -0.5867 2.2519 -4.4594 C 0 0 0 0 0 0 0.2454 1.2687 -5.0347 C 0 0 0 0 0 0 0.7692 1.4497 -6.3298 C 0 0 0 0 0 0 0.4785 2.6238 -7.0507 C 0 0 0 0 0 0 -0.3306 3.6204 -6.4721 C 0 0 0 0 0 0 -0.8538 3.4408 -5.1770 C 0 0 0 0 0 0 2.8388 1.9218 3.2277 C 0 0 0 0 0 0 3.0003 4.7401 3.3092 H 0 0 0 0 0 0 3.9032 4.1298 1.9258 H 0 0 0 0 0 0 2.4123 5.0237 1.6730 H 0 0 0 0 0 0 0.3267 4.2064 2.6066 H 0 0 0 0 0 0 0.5272 3.0460 3.9082 H 0 0 0 0 0 0 -1.5900 3.5596 1.1178 H 0 0 0 0 0 0 -2.0653 2.9681 2.6719 H 0 0 0 0 0 0 -3.3712 1.3845 1.7558 H 0 0 0 0 0 0 -2.0110 0.6264 0.9884 H 0 0 0 0 0 0 -1.2741 1.6792 -0.9546 H 0 0 0 0 0 0 -0.3295 1.7009 -2.5025 H 0 0 0 0 0 0 0.4780 0.3641 -4.4919 H 0 0 0 0 0 0 1.3940 0.6868 -6.7707 H 0 0 0 0 0 0 0.8775 2.7618 -8.0454 H 0 0 0 0 0 0 -0.5518 4.5247 -7.0200 H 0 0 0 0 0 0 -1.4653 4.2181 -4.7416 H 0 0 0 0 0 0 2.2956 0.9768 3.2549 H 0 0 0 0 0 0 3.8316 1.7155 2.8262 H 0 0 0 0 0 0 2.9640 2.2595 4.2570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 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 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00209056 > 4_R_6_3_9_5 > 9.25602 > 7.01989e-05 > 1 > 4_R_6_3_9_5 > 4_R_6_3_9_5 > ZINC00209056-151 $$$$ ZINC00209129 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.9012 -9.3635 -0.3784 C 0 0 0 0 0 0 5.3476 -8.1012 0.3808 C 0 0 0 0 0 0 5.3798 -6.8555 -0.5214 C 0 0 0 0 0 0 3.9806 -6.2557 -0.4049 C 0 0 1 0 0 0 3.3272 -6.7305 -1.1370 H 0 0 0 0 0 0 3.5596 -6.7543 0.9742 C 0 0 0 0 0 0 2.6346 -6.2820 1.6303 O 0 0 0 0 0 0 4.3510 -7.7692 1.3353 O 0 0 0 0 0 0 3.9440 -4.7220 -0.5841 C 0 0 0 0 0 0 2.5276 -4.1433 -0.7817 C 0 0 0 0 0 0 2.5428 -2.6211 -0.9299 C 0 0 0 0 0 0 3.3210 -2.1049 -1.7281 O 0 0 0 0 0 0 1.6738 -1.9467 -0.1603 N 0 0 0 0 0 0 1.4252 -0.5487 -0.0608 C 0 0 0 0 0 0 2.2467 0.4483 -0.6439 C 0 0 0 0 0 0 1.9317 1.8123 -0.4876 C 0 0 0 0 0 0 0.7995 2.1969 0.2541 C 0 0 0 0 0 0 -0.0170 1.2137 0.8431 C 0 0 0 0 0 0 0.2940 -0.1511 0.6894 C 0 0 0 0 0 0 -0.7278 -1.3338 1.4301 Cl 0 0 0 0 0 0 6.6800 -8.3293 1.1106 C 0 0 0 0 0 0 5.6298 -9.6453 -1.1390 H 0 0 0 0 0 0 4.7887 -10.2096 0.3004 H 0 0 0 0 0 0 3.9430 -9.2171 -0.8778 H 0 0 0 0 0 0 5.6453 -7.0931 -1.5520 H 0 0 0 0 0 0 6.1168 -6.1382 -0.1558 H 0 0 0 0 0 0 4.5561 -4.4547 -1.4470 H 0 0 0 0 0 0 4.4161 -4.2411 0.2747 H 0 0 0 0 0 0 1.8795 -4.4222 0.0489 H 0 0 0 0 0 0 2.0773 -4.5641 -1.6810 H 0 0 0 0 0 0 1.0738 -2.5151 0.4199 H 0 0 0 0 0 0 3.1287 0.1967 -1.2123 H 0 0 0 0 0 0 2.5644 2.5636 -0.9384 H 0 0 0 0 0 0 0.5594 3.2437 0.3733 H 0 0 0 0 0 0 -0.8850 1.5046 1.4161 H 0 0 0 0 0 0 6.9685 -7.4553 1.6955 H 0 0 0 0 0 0 6.6110 -9.1721 1.7992 H 0 0 0 0 0 0 7.4858 -8.5398 0.4070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00209129 > 4_S_6_3_9_5 > -0.137532 > 0.000106373 > 1 > 4_S_6_3_9_5 > 4_S_6_3_9_5 > ZINC00209129-152 $$$$ ZINC00211010 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.2860 0.8719 1.0276 C 0 0 0 0 0 0 -1.1038 1.6887 0.5562 C 0 0 0 0 0 0 0.1935 1.1120 0.5299 C 0 0 0 0 0 0 1.2697 1.8523 0.0994 C 0 0 0 0 0 0 1.0506 3.1349 -0.2971 N 0 0 0 0 0 0 -0.2518 3.6825 -0.2671 C 0 0 0 0 0 0 -1.2917 2.9482 0.1711 N 0 0 0 0 0 0 -0.0943 4.9713 -0.7195 C 0 0 0 0 0 0 1.2835 5.1078 -1.0143 C 0 0 0 0 0 0 1.9901 4.0334 -0.7499 N 0 0 0 0 0 0 -1.2047 5.9322 -0.8991 C 0 0 0 0 0 0 -2.2633 5.6151 -1.4316 O 0 0 0 0 0 0 -0.9202 7.1624 -0.4364 N 0 0 0 0 0 0 -1.7241 8.3376 -0.4419 C 0 0 0 0 0 0 -1.0694 9.5664 -0.2203 C 0 0 0 0 0 0 -1.7939 10.7733 -0.1954 C 0 0 0 0 0 0 -3.1981 10.7757 -0.3838 C 0 0 0 0 0 0 -3.8551 9.5427 -0.5929 C 0 0 0 0 0 0 -3.1285 8.3365 -0.6190 C 0 0 0 0 0 0 -5.5681 9.4970 -0.8138 Cl 0 0 0 0 0 0 -3.9707 11.9186 -0.3706 O 0 0 0 0 0 0 -3.3281 13.1695 -0.1777 C 0 0 0 0 0 0 2.6816 1.2993 0.0476 C 0 0 0 0 0 0 -2.1563 0.5826 2.0702 H 0 0 0 0 0 0 -3.2118 1.4429 0.9450 H 0 0 0 0 0 0 -2.3895 -0.0301 0.4247 H 0 0 0 0 0 0 0.3354 0.0839 0.8484 H 0 0 0 0 0 0 1.7777 5.9776 -1.4245 H 0 0 0 0 0 0 -0.0001 7.2670 -0.0449 H 0 0 0 0 0 0 0.0004 9.5981 -0.0730 H 0 0 0 0 0 0 -1.2465 11.6875 -0.0281 H 0 0 0 0 0 0 -3.6800 7.4209 -0.7688 H 0 0 0 0 0 0 -4.0743 13.9635 -0.2037 H 0 0 0 0 0 0 -2.8308 13.2172 0.7920 H 0 0 0 0 0 0 -2.6041 13.3725 -0.9679 H 0 0 0 0 0 0 3.0632 1.3411 -0.9729 H 0 0 0 0 0 0 3.3409 1.8934 0.6810 H 0 0 0 0 0 0 2.7194 0.2645 0.3865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00211010 > 4.16963 > 0.000100513 > 1 > ZINC00211010-153 $$$$ ZINC00212461 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.5595 -6.5540 2.0834 C 0 0 0 0 0 0 0.7760 -5.1845 1.8336 C 0 0 0 0 0 0 -0.1419 -4.2157 2.3097 C 0 0 0 0 0 0 -1.2631 -4.6445 3.0538 C 0 0 0 0 0 0 -1.4779 -6.0137 3.3027 C 0 0 0 0 0 0 -0.5683 -6.9696 2.8162 C 0 0 0 0 0 0 -2.5598 -6.4095 4.0133 F 0 0 0 0 0 0 0.0188 -2.8150 2.1138 N 0 0 0 0 0 0 0.7560 -2.1641 1.1968 C 0 0 0 0 0 0 1.4231 -2.7096 0.3218 O 0 0 0 0 0 0 0.7193 -0.6360 1.2640 C 0 0 0 0 0 0 0.2452 -0.0140 -0.0663 C 0 0 0 0 0 0 0.0094 1.4315 0.0497 N 0 0 0 0 0 0 0.8966 2.3741 -0.3008 C 0 0 0 0 0 0 2.0242 2.1784 -0.7495 O 0 0 0 0 0 0 0.3378 3.7769 -0.0629 C 0 0 2 0 0 0 0.2876 4.3190 -1.0078 H 0 0 0 0 0 0 1.0371 4.5970 1.0604 C 0 0 2 0 0 0 2.1246 4.6694 1.0045 H 0 0 0 0 0 0 0.4828 3.9322 2.3324 C 0 0 0 0 0 0 -0.9811 4.1848 1.9318 C 0 0 2 0 0 0 -1.7280 3.8832 2.6679 H 0 0 0 0 0 0 -1.0586 3.4916 0.5400 C 0 0 2 0 0 0 -1.8717 3.8770 -0.0761 H 0 0 0 0 0 0 -1.1067 1.9647 0.5662 C 0 0 0 0 0 0 -2.0572 1.3355 1.0303 O 0 0 0 0 0 0 -0.8991 5.6765 1.6724 C 0 0 0 0 0 0 0.3071 5.9228 1.1517 C 0 0 0 0 0 0 1.2628 -7.2853 1.7127 H 0 0 0 0 0 0 1.6584 -4.9007 1.2788 H 0 0 0 0 0 0 -1.9774 -3.9316 3.4375 H 0 0 0 0 0 0 -0.7374 -8.0187 3.0096 H 0 0 0 0 0 0 -0.5434 -2.2240 2.7052 H 0 0 0 0 0 0 1.7215 -0.2797 1.5052 H 0 0 0 0 0 0 0.0696 -0.3215 2.0816 H 0 0 0 0 0 0 -0.6755 -0.4988 -0.3976 H 0 0 0 0 0 0 0.9789 -0.2171 -0.8497 H 0 0 0 0 0 0 0.7698 4.4597 3.2455 H 0 0 0 0 0 0 0.7529 2.8826 2.4588 H 0 0 0 0 0 0 -1.6979 6.3810 1.8575 H 0 0 0 0 0 0 0.7055 6.8715 0.8200 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 25 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 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC00212461 > 16_R_14_23_18_17 > 18_R_16_28_20_19 > 21_S_23_27_20_22 > 23_S_25_16_21_24 > 72.4886 > 0.000147002 > 1 > 16_R_14_23_18_17 > 18_R_16_28_20_19 > 21_S_23_27_20_22 > 23_S_25_16_21_24 > 16_R_14_23_18_17 > 18_R_16_28_20_19 > 21_S_23_27_20_22 > 23_S_25_16_21_24 > ZINC00212461-154 $$$$ ZINC00212477 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3054 11.4044 -4.2801 C 0 0 0 0 0 0 -2.7807 9.9618 -4.2422 C 0 0 0 0 0 0 -3.3383 9.4103 -5.4139 C 0 0 0 0 0 0 -3.8033 8.0851 -5.4256 C 0 0 0 0 0 0 -3.7145 7.2985 -4.2652 C 0 0 0 0 0 0 -3.1477 7.8290 -3.0826 C 0 0 0 0 0 0 -2.6795 9.1698 -3.0676 C 0 0 0 0 0 0 -2.0739 9.7374 -1.7854 C 0 0 0 0 0 0 -3.0616 7.0815 -1.8764 N 0 0 0 0 0 0 -3.0842 5.7531 -1.6781 C 0 0 0 0 0 0 -3.2006 4.8999 -2.5543 O 0 0 0 0 0 0 -2.8891 5.3187 -0.2302 C 0 0 0 0 0 0 -1.5029 5.5387 0.1696 N 0 0 0 0 0 0 -0.4322 4.7061 -0.1450 C 0 0 0 0 0 0 -0.3645 3.5454 -0.9342 C 0 0 0 0 0 0 0.9004 2.9252 -1.0571 C 0 0 0 0 0 0 2.0392 3.4647 -0.4057 C 0 0 0 0 0 0 1.9350 4.6369 0.3795 C 0 0 0 0 0 0 0.6703 5.2389 0.4888 C 0 0 0 0 0 0 0.3016 6.3628 1.1681 O 0 0 0 0 0 0 -1.0383 6.5698 0.9799 C 0 0 0 0 0 0 -1.6868 7.5190 1.4125 O 0 0 0 0 0 0 3.5678 2.6851 -0.5741 Cl 0 0 0 0 0 0 -2.7972 11.9914 -3.5040 H 0 0 0 0 0 0 -1.2266 11.4550 -4.1309 H 0 0 0 0 0 0 -2.5294 11.8736 -5.2384 H 0 0 0 0 0 0 -3.4179 10.0029 -6.3140 H 0 0 0 0 0 0 -4.2352 7.6702 -6.3245 H 0 0 0 0 0 0 -4.0977 6.2901 -4.3042 H 0 0 0 0 0 0 -1.3160 9.0614 -1.3883 H 0 0 0 0 0 0 -1.5856 10.6998 -1.9228 H 0 0 0 0 0 0 -2.8490 9.8659 -1.0295 H 0 0 0 0 0 0 -2.8862 7.6287 -1.0477 H 0 0 0 0 0 0 -3.1408 4.2626 -0.1274 H 0 0 0 0 0 0 -3.5762 5.8670 0.4167 H 0 0 0 0 0 0 -1.2360 3.1476 -1.4354 H 0 0 0 0 0 0 1.0018 2.0322 -1.6569 H 0 0 0 0 0 0 2.7981 5.0547 0.8758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00212477 > -4.87699 > 8.89447e-05 > 1 > ZINC00212477-155 $$$$ ZINC00212487 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4595 9.2318 -5.9672 C 0 0 0 0 0 0 -3.2892 8.9028 -5.0632 C 0 0 0 0 0 0 -1.9812 9.2721 -5.4325 C 0 0 0 0 0 0 -0.8945 8.9733 -4.5884 C 0 0 0 0 0 0 -1.1036 8.2966 -3.3616 C 0 0 0 0 0 0 -2.4168 7.9239 -2.9996 C 0 0 0 0 0 0 -3.5079 8.2327 -3.8436 C 0 0 0 0 0 0 -2.5458 7.2653 -1.7546 N 0 0 0 0 0 0 -3.4948 6.4292 -1.3063 C 0 0 0 0 0 0 -4.5396 6.1834 -1.9022 O 0 0 0 0 0 0 -3.2192 5.7271 0.0306 C 0 0 0 0 0 0 -1.8656 5.9413 0.5567 N 0 0 0 0 0 0 -0.6880 5.4451 -0.0042 C 0 0 0 0 0 0 -0.4652 4.6829 -1.1643 C 0 0 0 0 0 0 0.8773 4.3771 -1.4853 C 0 0 0 0 0 0 1.9401 4.8242 -0.6595 C 0 0 0 0 0 0 1.6795 5.5803 0.5071 C 0 0 0 0 0 0 0.3394 5.8752 0.8078 C 0 0 0 0 0 0 -0.1763 6.5885 1.8484 O 0 0 0 0 0 0 -1.5393 6.6352 1.7219 C 0 0 0 0 0 0 -2.3047 7.2003 2.4962 O 0 0 0 0 0 0 3.5674 4.4488 -1.0865 Cl 0 0 0 0 0 0 -0.0936 7.9653 -2.4777 O 0 0 0 0 0 0 1.2476 8.2245 -2.8648 C 0 0 0 0 0 0 -5.2357 8.4697 -5.8886 H 0 0 0 0 0 0 -4.8927 10.1923 -5.6874 H 0 0 0 0 0 0 -4.1465 9.2854 -7.0103 H 0 0 0 0 0 0 -1.8054 9.7904 -6.3642 H 0 0 0 0 0 0 0.0906 9.2776 -4.9056 H 0 0 0 0 0 0 -4.5165 7.9668 -3.5633 H 0 0 0 0 0 0 -1.7181 7.3179 -1.1810 H 0 0 0 0 0 0 -3.3855 4.6572 -0.0974 H 0 0 0 0 0 0 -3.9644 6.0686 0.7511 H 0 0 0 0 0 0 -1.2782 4.3555 -1.7966 H 0 0 0 0 0 0 1.0974 3.8019 -2.3731 H 0 0 0 0 0 0 2.4831 5.9242 1.1413 H 0 0 0 0 0 0 1.9217 7.8612 -2.0890 H 0 0 0 0 0 0 1.5030 7.7072 -3.7907 H 0 0 0 0 0 0 1.4281 9.2934 -2.9849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00212487 > -7.44891 > 0.00011342 > 1 > ZINC00212487-156 $$$$ ZINC00212739 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.9587 3.3878 -1.3423 C 0 0 0 0 0 0 -1.0554 1.8534 -1.2882 C 0 0 0 0 0 0 -0.6443 1.2422 -2.6363 C 0 0 0 0 0 0 -0.2189 1.2588 -0.1394 C 0 0 0 0 0 0 -0.8705 1.7052 1.4975 S 0 0 0 0 0 0 0.3196 0.8739 2.5861 C 0 0 0 0 0 0 -0.0363 1.1301 3.9249 N 0 0 0 0 0 0 -0.8442 1.6977 4.1226 H 0 0 0 0 0 0 0.6491 0.6589 4.9805 C 0 0 0 0 0 0 0.3511 0.8765 6.1512 O 0 0 0 0 0 0 1.8169 -0.1582 4.5739 C 0 0 0 0 0 0 2.8098 -0.8185 5.3319 C 0 0 0 0 0 0 3.6704 -1.4134 4.5052 N 0 0 0 0 0 0 3.2414 -1.1561 3.2306 N 0 0 0 0 0 0 2.0981 -0.3710 3.2680 C 0 0 0 0 0 0 1.3472 0.1494 2.2230 N 0 0 0 0 0 0 3.9654 -1.6602 2.1178 C 0 0 0 0 0 0 3.3080 -1.9805 0.9079 C 0 0 0 0 0 0 4.0376 -2.4804 -0.1893 C 0 0 0 0 0 0 5.4282 -2.6681 -0.0854 C 0 0 0 0 0 0 6.0904 -2.3597 1.1169 C 0 0 0 0 0 0 5.3620 -1.8602 2.2148 C 0 0 0 0 0 0 6.1266 -3.1468 -1.1408 F 0 0 0 0 0 0 0.0695 3.7173 -1.4957 H 0 0 0 0 0 0 -1.5597 3.7906 -2.1582 H 0 0 0 0 0 0 -1.3199 3.8476 -0.4221 H 0 0 0 0 0 0 -2.1000 1.5878 -1.1169 H 0 0 0 0 0 0 -0.7592 0.1577 -2.6313 H 0 0 0 0 0 0 -1.2598 1.6296 -3.4490 H 0 0 0 0 0 0 0.3966 1.4647 -2.8744 H 0 0 0 0 0 0 -0.2121 0.1700 -0.2078 H 0 0 0 0 0 0 0.8197 1.5846 -0.2146 H 0 0 0 0 0 0 2.9379 -0.8809 6.4030 H 0 0 0 0 0 0 2.2401 -1.8573 0.8155 H 0 0 0 0 0 0 3.5335 -2.7258 -1.1119 H 0 0 0 0 0 0 7.1569 -2.5088 1.1956 H 0 0 0 0 0 0 5.8778 -1.6275 3.1353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 16 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 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00212739 > -14.1246 > 6.1789e-05 > 1 > ZINC00212739-157 $$$$ ZINC00212739 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.6414 3.2060 -1.4343 C 0 0 0 0 0 0 -0.7640 1.6811 -1.2728 C 0 0 0 0 0 0 -0.2273 0.9642 -2.5213 C 0 0 0 0 0 0 -0.0577 1.1735 -0.0019 C 0 0 0 0 0 0 -0.8786 1.7466 1.5184 S 0 0 0 0 0 0 0.0953 1.0201 2.8832 C 0 0 0 0 0 0 -0.1978 1.1795 4.1506 N 0 0 0 0 0 0 1.4517 0.2075 1.4651 H 0 0 0 0 0 0 0.6010 0.5953 5.1565 C 0 0 0 0 0 0 0.3966 0.7016 6.3639 O 0 0 0 0 0 0 1.7743 -0.2019 4.6799 C 0 0 0 0 0 0 2.8126 -0.8943 5.3457 C 0 0 0 0 0 0 3.6384 -1.4255 4.4361 N 0 0 0 0 0 0 3.1355 -1.0947 3.2070 N 0 0 0 0 0 0 1.9993 -0.3251 3.3684 C 0 0 0 0 0 0 1.1871 0.2763 2.4321 N 0 0 0 0 0 0 3.7805 -1.5168 2.0205 C 0 0 0 0 0 0 3.0230 -1.9191 0.8971 C 0 0 0 0 0 0 3.6728 -2.3304 -0.2838 C 0 0 0 0 0 0 5.0790 -2.3468 -0.3468 C 0 0 0 0 0 0 5.8381 -1.9584 0.7727 C 0 0 0 0 0 0 5.1912 -1.5479 1.9553 C 0 0 0 0 0 0 5.6990 -2.7394 -1.4831 F 0 0 0 0 0 0 0.4006 3.5185 -1.5098 H 0 0 0 0 0 0 -1.1553 3.5486 -2.3331 H 0 0 0 0 0 0 -1.0853 3.7367 -0.5914 H 0 0 0 0 0 0 -1.8245 1.4370 -1.1882 H 0 0 0 0 0 0 -0.3596 -0.1157 -2.4468 H 0 0 0 0 0 0 -0.7530 1.2926 -3.4188 H 0 0 0 0 0 0 0.8350 1.1613 -2.6703 H 0 0 0 0 0 0 -0.0650 0.0828 0.0052 H 0 0 0 0 0 0 0.9829 1.5000 -0.0008 H 0 0 0 0 0 0 2.9979 -1.0213 6.4026 H 0 0 0 0 0 0 1.9444 -1.9407 0.9416 H 0 0 0 0 0 0 3.0986 -2.6454 -1.1427 H 0 0 0 0 0 0 6.9168 -1.9796 0.7228 H 0 0 0 0 0 0 5.7773 -1.2547 2.8150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00212739 > -6.40591 > 7.65192e-05 > 1 > ZINC00212739-158 $$$$ ZINC00212739 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8800 3.2589 -1.2923 C 0 0 0 0 0 0 -0.8638 1.7211 -1.2649 C 0 0 0 0 0 0 -0.2918 1.1652 -2.5775 C 0 0 0 0 0 0 -0.0878 1.1718 -0.0530 C 0 0 0 0 0 0 -0.9099 1.5515 1.5251 S 0 0 0 0 0 0 0.2084 0.8595 2.7295 C 0 0 0 0 0 0 -0.1111 1.1238 3.9890 N 0 0 0 0 0 0 0.9238 0.5485 6.8943 H 0 0 0 0 0 0 0.6614 0.6482 4.9737 C 0 0 0 0 0 0 0.3326 0.9252 6.2661 O 0 0 0 0 0 0 1.7900 -0.1212 4.6478 C 0 0 0 0 0 0 2.8640 -0.8051 5.2991 C 0 0 0 0 0 0 3.6664 -1.3746 4.4332 N 0 0 0 0 0 0 3.1557 -1.1038 3.1953 N 0 0 0 0 0 0 1.9989 -0.3252 3.2651 C 0 0 0 0 0 0 1.2268 0.1522 2.2570 N 0 0 0 0 0 0 3.8267 -1.5994 2.0429 C 0 0 0 0 0 0 3.1093 -1.9468 0.8738 C 0 0 0 0 0 0 3.7850 -2.4390 -0.2603 C 0 0 0 0 0 0 5.1828 -2.5940 -0.2371 C 0 0 0 0 0 0 5.9063 -2.2585 0.9214 C 0 0 0 0 0 0 5.2325 -1.7656 2.0563 C 0 0 0 0 0 0 5.8300 -3.0669 -1.3270 F 0 0 0 0 0 0 0.1295 3.6670 -1.3485 H 0 0 0 0 0 0 -1.4377 3.6314 -2.1519 H 0 0 0 0 0 0 -1.3534 3.6703 -0.4003 H 0 0 0 0 0 0 -1.8959 1.3754 -1.1868 H 0 0 0 0 0 0 -0.3243 0.0753 -2.5920 H 0 0 0 0 0 0 -0.8623 1.5190 -3.4369 H 0 0 0 0 0 0 0.7459 1.4689 -2.7195 H 0 0 0 0 0 0 0.0007 0.0874 -0.1290 H 0 0 0 0 0 0 0.9264 1.5727 -0.0349 H 0 0 0 0 0 0 3.0750 -0.8936 6.3553 H 0 0 0 0 0 0 2.0350 -1.8446 0.8343 H 0 0 0 0 0 0 3.2329 -2.7011 -1.1506 H 0 0 0 0 0 0 6.9791 -2.3811 0.9365 H 0 0 0 0 0 0 5.8026 -1.5119 2.9383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00212739 > -98.5011 > 0.000107457 > 1 > ZINC00212739-159 $$$$ ZINC00213528 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0631 3.3456 -0.8333 C 0 0 0 0 0 0 -1.1226 1.9855 -0.4330 O 0 0 0 0 0 0 0.0586 1.3328 -0.1427 C 0 0 0 0 0 0 1.3374 1.9315 -0.2490 C 0 0 0 0 0 0 2.5058 1.2060 0.0578 C 0 0 0 0 0 0 2.3903 -0.1330 0.4852 C 0 0 0 0 0 0 1.1253 -0.7596 0.5874 C 0 0 0 0 0 0 -0.0332 -0.0138 0.2730 C 0 0 0 0 0 0 -1.2702 -0.5945 0.3827 O 0 0 0 0 0 0 -1.6254 -1.3634 -0.7534 C 0 0 0 0 0 0 0.9525 -2.0690 0.9882 O 0 0 0 0 0 0 2.1023 -2.8966 1.0810 C 0 0 0 0 0 0 3.8086 1.8853 -0.0672 C 0 0 0 0 0 0 4.9821 1.4349 -0.5677 C 0 0 0 0 0 0 6.2507 2.1578 -0.5875 C 0 0 0 0 0 0 6.6101 3.4318 -0.1100 C 0 0 0 0 0 0 7.9484 3.8527 -0.2851 C 0 0 0 0 0 0 8.8933 3.0113 -0.9238 C 0 0 0 0 0 0 8.5176 1.7344 -1.3996 C 0 0 0 0 0 0 7.1814 1.3442 -1.2108 C 0 0 0 0 0 0 6.5478 0.1586 -1.5817 N 0 0 0 0 0 0 5.2499 0.1576 -1.2441 C 0 0 0 0 0 0 4.4878 -0.7670 -1.5083 O 0 0 0 0 0 0 8.4354 5.4055 0.2839 Cl 0 0 0 0 0 0 -2.0745 3.7120 -1.0088 H 0 0 0 0 0 0 -0.6164 3.9702 -0.0586 H 0 0 0 0 0 0 -0.5044 3.4634 -1.7626 H 0 0 0 0 0 0 1.4453 2.9549 -0.5720 H 0 0 0 0 0 0 3.2901 -0.6690 0.7401 H 0 0 0 0 0 0 -1.6312 -0.7505 -1.6559 H 0 0 0 0 0 0 -0.9401 -2.1985 -0.9030 H 0 0 0 0 0 0 -2.6267 -1.7718 -0.6186 H 0 0 0 0 0 0 2.7538 -2.5808 1.8965 H 0 0 0 0 0 0 1.7918 -3.9209 1.2861 H 0 0 0 0 0 0 2.6679 -2.9039 0.1476 H 0 0 0 0 0 0 3.8229 2.8697 0.3754 H 0 0 0 0 0 0 5.8916 4.0736 0.3772 H 0 0 0 0 0 0 9.9108 3.3525 -1.0478 H 0 0 0 0 0 0 9.2334 1.0900 -1.8888 H 0 0 0 0 0 0 7.0023 -0.5949 -2.0719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 22 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 37 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC00213528 > 37.4292 > 0.000138843 > 1 > ZINC00213528-160 $$$$ ZINC00217414 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.4665 -1.0482 -0.7757 C 0 0 0 0 0 0 2.3217 -0.1587 -0.3046 C 0 0 0 0 0 0 1.0933 -0.6985 -0.1762 C 0 0 0 0 0 0 -0.0686 0.0834 0.2907 C 0 0 0 0 0 0 -1.1839 -0.4144 0.4206 O 0 0 0 0 0 0 0.1764 1.3991 0.5785 O 0 0 0 0 0 0 1.4238 1.9703 0.4398 C 0 0 0 0 0 0 2.5038 1.2554 0.0268 C 0 0 0 0 0 0 3.8205 1.8771 -0.1445 C 0 0 0 0 0 0 4.5094 1.8058 -1.1594 O 0 0 0 0 0 0 4.2467 2.5253 0.9484 N 0 0 0 0 0 0 5.5263 3.2170 1.0345 C 0 0 0 0 0 0 5.6708 3.9418 2.3799 C 0 0 0 0 0 0 6.9952 4.6717 2.4930 C 0 0 0 0 0 0 8.1213 4.0178 3.0369 C 0 0 0 0 0 0 9.3520 4.6959 3.1376 C 0 0 0 0 0 0 9.4622 6.0279 2.6951 C 0 0 0 0 0 0 8.3410 6.6822 2.1503 C 0 0 0 0 0 0 7.1092 6.0063 2.0486 C 0 0 0 0 0 0 10.9693 6.8568 2.8196 Cl 0 0 0 0 0 0 1.3711 3.4554 0.7730 C 0 0 0 0 0 0 3.7933 -0.7481 -1.7723 H 0 0 0 0 0 0 4.3200 -0.9744 -0.1009 H 0 0 0 0 0 0 3.1750 -2.0980 -0.8238 H 0 0 0 0 0 0 0.9162 -1.7379 -0.4092 H 0 0 0 0 0 0 3.6434 2.5298 1.7553 H 0 0 0 0 0 0 6.3346 2.4949 0.9047 H 0 0 0 0 0 0 5.6078 3.9319 0.2131 H 0 0 0 0 0 0 4.8601 4.6602 2.5103 H 0 0 0 0 0 0 5.5882 3.2307 3.2032 H 0 0 0 0 0 0 8.0491 2.9947 3.3772 H 0 0 0 0 0 0 10.2144 4.1959 3.5535 H 0 0 0 0 0 0 8.4290 7.7036 1.8099 H 0 0 0 0 0 0 6.2560 6.5174 1.6261 H 0 0 0 0 0 0 0.3400 3.8110 0.7630 H 0 0 0 0 0 0 1.7789 3.6465 1.7654 H 0 0 0 0 0 0 1.9266 4.0450 0.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00217414 > 26.158 > 0.000154051 > 1 > ZINC00217414-161 $$$$ ZINC00223283 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.4775 -1.2716 0.5519 C 0 0 0 0 0 0 -7.6436 -0.3197 0.5685 C 0 0 0 0 0 0 -8.9559 -0.7118 0.7392 C 0 0 0 0 0 0 -10.1046 0.5982 0.7176 S 0 0 0 0 0 0 -8.8256 1.7670 0.4670 C 0 0 0 0 0 0 -7.5504 1.1280 0.4084 C 0 0 0 0 0 0 -6.4706 2.0250 0.2066 C 0 0 0 0 0 0 -6.7040 3.3454 0.0828 N 0 0 0 0 0 0 -7.9531 3.7939 0.1590 C 0 0 0 0 0 0 -9.0709 3.1009 0.3479 N 0 0 0 0 0 0 -5.2035 1.5791 0.1186 N 0 0 0 0 0 0 -4.0200 2.0779 -0.2889 C 0 0 0 0 0 0 -3.5985 3.3774 0.0627 C 0 0 0 0 0 0 -2.3484 3.8577 -0.3688 C 0 0 0 0 0 0 -1.5049 3.0394 -1.1436 C 0 0 0 0 0 0 -1.9001 1.7291 -1.4865 C 0 0 0 0 0 0 -3.1675 1.2598 -1.0603 C 0 0 0 0 0 0 -1.0012 0.9627 -2.2810 N 0 0 0 0 0 0 -0.9528 -0.3684 -2.4628 C 0 0 0 0 0 0 -1.7051 -1.1792 -1.9290 O 0 0 0 0 0 0 0.1437 -0.8712 -3.3918 C 0 0 0 0 0 0 -9.4570 -2.1064 0.9330 C 0 0 0 0 0 0 -5.9636 -1.2517 -0.4099 H 0 0 0 0 0 0 -5.7511 -1.0213 1.3260 H 0 0 0 0 0 0 -6.7786 -2.3043 0.7270 H 0 0 0 0 0 0 -8.0748 4.8620 0.0537 H 0 0 0 0 0 0 -5.2103 0.5716 0.1443 H 0 0 0 0 0 0 -4.2323 4.0139 0.6632 H 0 0 0 0 0 0 -2.0382 4.8567 -0.1006 H 0 0 0 0 0 0 -0.5485 3.4279 -1.4620 H 0 0 0 0 0 0 -3.5050 0.2717 -1.3322 H 0 0 0 0 0 0 -0.2702 1.4857 -2.7350 H 0 0 0 0 0 0 1.1274 -0.6257 -2.9920 H 0 0 0 0 0 0 0.0821 -1.9547 -3.4986 H 0 0 0 0 0 0 0.0420 -0.4272 -4.3820 H 0 0 0 0 0 0 -10.5430 -2.1290 1.0286 H 0 0 0 0 0 0 -9.1858 -2.7375 0.0865 H 0 0 0 0 0 0 -9.0355 -2.5480 1.8362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 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 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 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00223283 > -36.1265 > 6.01064e-05 > 1 > ZINC00223283-162 $$$$ ZINC00223347 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.6000 2.7931 6.3178 C 0 0 0 0 0 0 -0.3351 3.4513 5.8059 C 0 0 0 0 0 0 0.9249 3.0210 6.2688 C 0 0 0 0 0 0 2.0973 3.6379 5.7924 C 0 0 0 0 0 0 2.0146 4.6855 4.8547 C 0 0 0 0 0 0 0.7560 5.1235 4.3881 C 0 0 0 0 0 0 -0.4150 4.5023 4.8684 C 0 0 0 0 0 0 0.6448 6.1215 3.4945 N 0 0 0 0 0 0 1.6916 6.9098 2.8675 C 0 0 0 0 0 0 1.1202 7.9511 1.9034 C 0 0 0 0 0 0 -0.1010 8.0465 1.7648 O 0 0 0 0 0 0 2.0102 8.7081 1.2482 N 0 0 0 0 0 0 1.6781 9.6902 0.3699 N 0 0 0 0 0 0 2.5936 10.3224 -0.2834 C 0 0 0 0 0 0 4.0382 10.0071 -0.3022 C 0 0 0 0 0 0 4.4701 8.6673 -0.4886 C 0 0 0 0 0 0 5.8478 8.4067 -0.5129 C 0 0 0 0 0 0 6.7770 9.4139 -0.3755 C 0 0 0 0 0 0 6.3897 10.7512 -0.2089 C 0 0 0 0 0 0 5.0071 11.0477 -0.1776 C 0 0 0 0 0 0 4.5377 12.7005 0.0289 Cl 0 0 0 0 0 0 8.0273 8.8909 -0.4380 O 0 0 0 0 0 0 7.8579 7.5092 -0.6287 C 0 0 0 0 0 0 6.4835 7.2187 -0.6677 O 0 0 0 0 0 0 -1.9917 3.3453 7.1723 H 0 0 0 0 0 0 -2.3665 2.7703 5.5425 H 0 0 0 0 0 0 -1.4085 1.7662 6.6303 H 0 0 0 0 0 0 0.9978 2.2190 6.9896 H 0 0 0 0 0 0 3.0626 3.3082 6.1468 H 0 0 0 0 0 0 2.9249 5.1454 4.5024 H 0 0 0 0 0 0 -1.3828 4.8313 4.5187 H 0 0 0 0 0 0 -0.2766 6.4196 3.1841 H 0 0 0 0 0 0 2.2718 7.4198 3.6376 H 0 0 0 0 0 0 2.3648 6.2486 2.3203 H 0 0 0 0 0 0 2.9950 8.5702 1.4113 H 0 0 0 0 0 0 2.2755 11.1788 -0.8794 H 0 0 0 0 0 0 3.7644 7.8603 -0.6260 H 0 0 0 0 0 0 7.1287 11.5321 -0.1089 H 0 0 0 0 0 0 8.3261 6.9647 0.1925 H 0 0 0 0 0 0 8.3228 7.2094 -1.5691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00223347 > 21.5931 > 8.85588e-05 > 1 > ZINC00223347-163 $$$$ ZINC00223980 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.7934 11.0356 -6.9823 C 0 0 0 0 0 0 -2.9535 9.7543 -7.0128 C 0 0 0 0 0 0 -2.6941 9.2132 -5.6205 C 0 0 0 0 0 0 -3.5903 8.2949 -5.0383 C 0 0 0 0 0 0 -3.3539 7.7933 -3.7439 C 0 0 0 0 0 0 -2.2108 8.2033 -3.0159 C 0 0 0 0 0 0 -1.3238 9.1321 -3.6012 C 0 0 0 0 0 0 -1.5613 9.6328 -4.8955 C 0 0 0 0 0 0 -1.9042 7.7574 -1.7018 N 0 0 0 0 0 0 -2.4076 6.7247 -1.0042 C 0 0 0 0 0 0 -3.2494 5.9294 -1.4140 O 0 0 0 0 0 0 -1.8173 6.5312 0.3885 C 0 0 0 0 0 0 -0.4673 5.9852 0.2933 N 0 0 0 0 0 0 -0.1521 4.6567 0.0177 C 0 0 0 0 0 0 -0.9700 3.5573 -0.2940 C 0 0 0 0 0 0 -0.3242 2.3208 -0.5254 C 0 0 0 0 0 0 1.0877 2.2130 -0.4415 C 0 0 0 0 0 0 1.8809 3.3411 -0.1260 C 0 0 0 0 0 0 1.2210 4.5607 0.0993 C 0 0 0 0 0 0 1.7414 5.7819 0.4125 O 0 0 0 0 0 0 0.7145 6.6784 0.5367 C 0 0 0 0 0 0 0.8322 7.8755 0.7841 O 0 0 0 0 0 0 1.8459 0.6912 -0.7280 Cl 0 0 0 0 0 0 -3.2911 11.8214 -6.4175 H 0 0 0 0 0 0 -3.9709 11.4101 -7.9905 H 0 0 0 0 0 0 -4.7633 10.8580 -6.5166 H 0 0 0 0 0 0 -2.0009 9.9448 -7.5088 H 0 0 0 0 0 0 -3.4591 8.9918 -7.6070 H 0 0 0 0 0 0 -4.4677 7.9725 -5.5799 H 0 0 0 0 0 0 -4.0705 7.1001 -3.3304 H 0 0 0 0 0 0 -0.4486 9.4682 -3.0645 H 0 0 0 0 0 0 -0.8714 10.3423 -5.3289 H 0 0 0 0 0 0 -1.1704 8.2652 -1.2311 H 0 0 0 0 0 0 -2.4484 5.8500 0.9604 H 0 0 0 0 0 0 -1.8202 7.4809 0.9261 H 0 0 0 0 0 0 -2.0449 3.6504 -0.3646 H 0 0 0 0 0 0 -0.9122 1.4485 -0.7720 H 0 0 0 0 0 0 2.9563 3.2670 -0.0619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00223980 > -3.13494 > 0.00012072 > 1 > ZINC00223980-164 $$$$ ZINC00228907 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5022 -4.0817 1.1290 C 0 0 0 0 0 0 -1.2345 -3.0957 2.0580 C 0 0 0 0 0 0 -1.1844 -3.5980 3.5128 C 0 0 0 0 0 0 -2.7104 -3.0180 1.6200 C 0 0 0 0 0 0 -0.5823 -1.7273 1.9673 C 0 0 0 0 0 0 -1.1608 -0.4867 1.5564 C 0 0 0 0 0 0 -0.1274 0.3961 1.6647 C 0 0 0 0 0 0 0.9741 -0.2835 2.1263 N 0 0 0 0 0 0 1.8699 0.1128 2.3709 H 0 0 0 0 0 0 0.7008 -1.5906 2.3063 N 0 0 0 0 0 0 -0.1991 1.8376 1.3378 C 0 0 0 0 0 0 -1.2797 2.4247 1.2978 O 0 0 0 0 0 0 0.9700 2.4178 1.0259 N 0 0 0 0 0 0 1.1204 3.7316 0.7133 N 0 0 0 0 0 0 2.2630 4.1740 0.3112 C 0 0 0 0 0 0 3.4586 3.3592 0.0201 C 0 0 0 0 0 0 4.7106 3.7748 0.5227 C 0 0 0 0 0 0 5.8715 3.0214 0.2561 C 0 0 0 0 0 0 5.7906 1.8530 -0.5241 C 0 0 0 0 0 0 4.5494 1.4396 -1.0425 C 0 0 0 0 0 0 3.3879 2.1920 -0.7767 C 0 0 0 0 0 0 7.4537 0.7755 -0.9044 Br 0 0 0 0 0 0 0.5441 -4.1921 1.4165 H 0 0 0 0 0 0 -0.9560 -5.0722 1.1573 H 0 0 0 0 0 0 -0.5199 -3.7351 0.0954 H 0 0 0 0 0 0 -1.6900 -2.9046 4.1855 H 0 0 0 0 0 0 -1.6604 -4.5728 3.6180 H 0 0 0 0 0 0 -0.1557 -3.6959 3.8618 H 0 0 0 0 0 0 -2.8019 -2.6696 0.5907 H 0 0 0 0 0 0 -3.1952 -3.9927 1.6789 H 0 0 0 0 0 0 -3.2769 -2.3333 2.2523 H 0 0 0 0 0 0 -2.1675 -0.2699 1.2309 H 0 0 0 0 0 0 1.8052 1.8582 0.9820 H 0 0 0 0 0 0 2.3636 5.2524 0.1805 H 0 0 0 0 0 0 4.7873 4.6712 1.1225 H 0 0 0 0 0 0 6.8278 3.3381 0.6467 H 0 0 0 0 0 0 4.4944 0.5490 -1.6520 H 0 0 0 0 0 0 2.4459 1.8772 -1.2046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00228907 > 16.4381 > 0.000143331 > 1 > ZINC00228907-165 $$$$ ZINC00229004 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5213 -4.0815 1.1162 C 0 0 0 0 0 0 -1.2355 -3.0950 2.0587 C 0 0 0 0 0 0 -1.1654 -3.6013 3.5113 C 0 0 0 0 0 0 -2.7175 -3.0103 1.6433 C 0 0 0 0 0 0 -0.5792 -1.7290 1.9616 C 0 0 0 0 0 0 -1.1587 -0.4852 1.5626 C 0 0 0 0 0 0 -0.1204 0.3934 1.6575 C 0 0 0 0 0 0 0.9853 -0.2919 2.1004 N 0 0 0 0 0 0 1.8868 0.0998 2.3310 H 0 0 0 0 0 0 0.7094 -1.5983 2.2815 N 0 0 0 0 0 0 -0.1919 1.8363 1.3358 C 0 0 0 0 0 0 -1.2718 2.4252 1.3056 O 0 0 0 0 0 0 0.9761 2.4160 1.0186 N 0 0 0 0 0 0 1.1264 3.7304 0.7086 N 0 0 0 0 0 0 2.2696 4.1725 0.3076 C 0 0 0 0 0 0 3.4645 3.3564 0.0179 C 0 0 0 0 0 0 4.7153 3.7661 0.5279 C 0 0 0 0 0 0 5.8751 3.0101 0.2640 C 0 0 0 0 0 0 5.7944 1.8444 -0.5209 C 0 0 0 0 0 0 4.5539 1.4373 -1.0469 C 0 0 0 0 0 0 3.3939 2.1925 -0.7837 C 0 0 0 0 0 0 7.2134 0.9204 -0.8423 Cl 0 0 0 0 0 0 0.5287 -4.1969 1.3875 H 0 0 0 0 0 0 -0.9786 -5.0704 1.1488 H 0 0 0 0 0 0 -0.5532 -3.7321 0.0839 H 0 0 0 0 0 0 -1.6579 -2.9076 4.1933 H 0 0 0 0 0 0 -1.6437 -4.5745 3.6212 H 0 0 0 0 0 0 -0.1320 -3.7042 3.8444 H 0 0 0 0 0 0 -2.8232 -2.6588 0.6164 H 0 0 0 0 0 0 -3.2053 -3.9832 1.7071 H 0 0 0 0 0 0 -3.2715 -2.3250 2.2858 H 0 0 0 0 0 0 -2.1694 -0.2635 1.2527 H 0 0 0 0 0 0 1.8107 1.8561 0.9686 H 0 0 0 0 0 0 2.3715 5.2508 0.1776 H 0 0 0 0 0 0 4.7919 4.6598 1.1316 H 0 0 0 0 0 0 6.8296 3.3239 0.6615 H 0 0 0 0 0 0 4.4968 0.5493 -1.6603 H 0 0 0 0 0 0 2.4527 1.8824 -1.2169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00229004 > 16.2963 > 8.57485e-05 > 1 > ZINC00229004-166 $$$$ ZINC00229279 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.0795 -3.0140 -6.2742 C 0 0 0 0 0 0 -6.3430 -2.8988 -7.4704 C 0 0 0 0 0 0 -4.9431 -2.7623 -7.4267 C 0 0 0 0 0 0 -4.2778 -2.7457 -6.1867 C 0 0 0 0 0 0 -5.0128 -2.8609 -4.9901 C 0 0 0 0 0 0 -6.4222 -2.9827 -5.0253 C 0 0 0 0 0 0 -7.2212 -3.1128 -3.7913 C 0 0 0 0 0 0 -7.1146 -2.3805 -2.7352 N 0 0 0 0 0 0 -6.2892 -1.3011 -2.7347 N 0 0 0 0 0 0 -6.0191 -0.5492 -1.6564 C 0 0 0 0 0 0 -6.4323 -0.8090 -0.5270 O 0 0 0 0 0 0 -5.1067 0.5927 -1.8886 C 0 0 0 0 0 0 -4.3363 1.1901 -0.9349 C 0 0 0 0 0 0 -3.6463 2.2020 -1.6658 C 0 0 0 0 0 0 -3.9809 2.2235 -2.9530 N 0 0 0 0 0 0 -4.8874 1.2343 -3.0855 N 0 0 0 0 0 0 -5.3642 1.0617 -3.9587 H 0 0 0 0 0 0 -2.6393 3.1910 -1.1559 C 0 0 0 0 0 0 -1.1836 3.0690 -1.5376 C 0 0 0 0 0 0 -1.6170 2.7911 -0.1177 C 0 0 0 0 0 0 -3.8905 -2.5971 -9.1403 Br 0 0 0 0 0 0 -8.1544 -3.1197 -6.3224 H 0 0 0 0 0 0 -6.8487 -2.9171 -8.4250 H 0 0 0 0 0 0 -3.2014 -2.6539 -6.1587 H 0 0 0 0 0 0 -4.4854 -2.8743 -4.0460 H 0 0 0 0 0 0 -7.9777 -3.8987 -3.7804 H 0 0 0 0 0 0 -5.8392 -1.0928 -3.6103 H 0 0 0 0 0 0 -4.2771 0.9368 0.1136 H 0 0 0 0 0 0 -3.0592 4.1928 -1.0907 H 0 0 0 0 0 0 -0.9028 2.2203 -2.1585 H 0 0 0 0 0 0 -0.6411 3.9912 -1.7334 H 0 0 0 0 0 0 -1.6116 1.7547 0.2142 H 0 0 0 0 0 0 -1.3617 3.5265 0.6421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00229279 > 27.3851 > 4.99225e-05 > 1 > ZINC00229279-167 $$$$ ZINC00230762 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1172 -3.3227 1.7391 C 0 0 0 0 0 0 -1.1089 -2.3154 2.2400 C 0 0 0 0 0 0 -1.7318 -2.2399 3.4623 C 0 0 0 0 0 0 -2.6310 -1.1250 3.4361 C 0 0 0 0 0 0 -3.5500 -0.5435 4.3438 C 0 0 0 0 0 0 -4.2790 0.6122 4.0069 C 0 0 0 0 0 0 -4.1068 1.2188 2.7484 C 0 0 0 0 0 0 -3.2069 0.6592 1.8244 C 0 0 0 0 0 0 -2.4834 -0.5014 2.1631 C 0 0 0 0 0 0 -1.5559 -1.2547 1.4490 N 0 0 0 0 0 0 -1.1186 -0.9606 0.0929 C 0 0 0 0 0 0 0.0735 -0.0629 0.0748 C 0 0 0 0 0 0 1.4063 -0.2670 -0.1539 C 0 0 0 0 0 0 2.0359 1.0007 -0.0113 C 0 0 0 0 0 0 1.0395 1.8843 0.2926 C 0 0 0 0 0 0 -0.1634 1.2512 0.3459 O 0 0 0 0 0 0 -5.1473 1.1391 4.9138 O 0 0 0 0 0 0 -1.5911 -3.1199 4.6554 C 0 0 0 0 0 0 -2.5266 -3.8236 5.0328 O 0 0 0 0 0 0 -0.3936 -3.1069 5.2830 N 0 0 0 0 0 0 -0.1241 -3.9873 6.4233 C 0 0 0 0 0 0 1.3765 -3.9709 6.6972 C 0 0 0 0 0 0 1.9198 -2.3053 6.3138 S 0 0 0 0 0 0 0.6865 -2.1527 4.9963 C 0 0 0 0 0 0 0.8197 -2.8414 1.4581 H 0 0 0 0 0 0 0.1099 -4.0753 2.4940 H 0 0 0 0 0 0 -0.5045 -3.8498 0.8670 H 0 0 0 0 0 0 -3.6967 -0.9954 5.3137 H 0 0 0 0 0 0 -4.6560 2.1103 2.4817 H 0 0 0 0 0 0 -3.0635 1.1246 0.8617 H 0 0 0 0 0 0 -1.9413 -0.4978 -0.4524 H 0 0 0 0 0 0 -0.9013 -1.8907 -0.4308 H 0 0 0 0 0 0 1.8714 -1.2125 -0.3910 H 0 0 0 0 0 0 3.0849 1.2376 -0.1156 H 0 0 0 0 0 0 1.0112 2.9459 0.4933 H 0 0 0 0 0 0 -5.6097 1.9042 4.6084 H 0 0 0 0 0 0 -0.6706 -3.6078 7.2882 H 0 0 0 0 0 0 -0.4728 -5.0050 6.2387 H 0 0 0 0 0 0 1.8901 -4.6662 6.0321 H 0 0 0 0 0 0 1.6186 -4.2445 7.7247 H 0 0 0 0 0 0 1.1599 -2.3904 4.0444 H 0 0 0 0 0 0 0.3218 -1.1250 4.9506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00230762 > 16.6864 > 6.84036e-05 > 1 > ZINC00230762-168 $$$$ ZINC00231357 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.1516 -2.9611 -1.0281 C 0 0 0 0 0 0 -1.3093 -4.3126 -0.6623 C 0 0 0 0 0 0 -1.7124 -4.6476 0.6439 C 0 0 0 0 0 0 -1.9574 -3.6312 1.5862 C 0 0 0 0 0 0 -1.8005 -2.2789 1.2233 C 0 0 0 0 0 0 -1.3982 -1.9395 -0.0862 C 0 0 0 0 0 0 -1.2253 -0.4846 -0.4772 C 0 0 0 0 0 0 0.2017 0.0126 -0.2116 C 0 0 0 0 0 0 0.3716 1.4078 -0.5860 N 0 0 0 0 0 0 1.4975 2.1221 -0.4695 C 0 0 0 0 0 0 1.4877 3.4046 -0.8566 N 0 0 0 0 0 0 2.6923 3.9379 -0.6612 C 0 0 0 0 0 0 3.8151 2.7778 0.0153 S 0 0 0 0 0 0 2.6240 1.5798 0.0218 N 0 0 0 0 0 0 2.9640 5.2316 -0.9662 N 0 0 0 0 0 0 1.9536 6.1755 -1.4556 C 0 0 0 0 0 0 1.8227 7.3888 -0.5175 C 0 0 0 0 0 0 3.1830 8.0735 -0.3209 C 0 0 0 0 0 0 4.2091 7.0466 0.1770 C 0 0 0 0 0 0 4.2828 5.8422 -0.7772 C 0 0 0 0 0 0 3.0727 9.1226 0.6202 O 0 0 0 0 0 0 -1.8637 -5.9462 0.9939 F 0 0 0 0 0 0 -0.8390 -2.7140 -2.0325 H 0 0 0 0 0 0 -1.1212 -5.0966 -1.3806 H 0 0 0 0 0 0 -2.2649 -3.8941 2.5874 H 0 0 0 0 0 0 -1.9882 -1.5057 1.9545 H 0 0 0 0 0 0 -1.9452 0.1185 0.0781 H 0 0 0 0 0 0 -1.4751 -0.3701 -1.5330 H 0 0 0 0 0 0 0.9183 -0.5934 -0.7685 H 0 0 0 0 0 0 0.4470 -0.1030 0.8454 H 0 0 0 0 0 0 -0.4197 1.9062 -0.9621 H 0 0 0 0 0 0 2.2432 6.5067 -2.4536 H 0 0 0 0 0 0 0.9770 5.7044 -1.5688 H 0 0 0 0 0 0 1.4303 7.0564 0.4450 H 0 0 0 0 0 0 1.0955 8.0916 -0.9247 H 0 0 0 0 0 0 3.5221 8.4916 -1.2702 H 0 0 0 0 0 0 3.9365 6.7026 1.1760 H 0 0 0 0 0 0 5.1916 7.5112 0.2675 H 0 0 0 0 0 0 5.0148 5.1299 -0.3994 H 0 0 0 0 0 0 4.6559 6.1665 -1.7497 H 0 0 0 0 0 0 2.4719 9.7736 0.2896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 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 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00231357 > -4.76683 > 5.72751e-05 > 1 > ZINC00231357-169 $$$$ ZINC00232741 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.1600 7.2803 -3.3448 C 0 0 0 0 0 0 -7.5276 8.6401 -3.3105 C 0 0 0 0 0 0 -6.6829 9.6138 -3.8756 C 0 0 0 0 0 0 -5.4690 9.2287 -4.4748 C 0 0 0 0 0 0 -5.0988 7.8697 -4.5106 C 0 0 0 0 0 0 -5.9444 6.8907 -3.9466 C 0 0 0 0 0 0 -5.5458 5.4280 -3.9810 C 0 0 0 0 0 0 -4.7371 5.0266 -2.7406 C 0 0 0 0 0 0 -4.3524 3.6242 -2.7709 N 0 0 0 0 0 0 -3.6478 2.9813 -1.8317 C 0 0 0 0 0 0 -3.3781 1.6812 -2.0098 N 0 0 0 0 0 0 -2.6678 1.2330 -0.9763 C 0 0 0 0 0 0 -2.3772 2.4815 0.2122 S 0 0 0 0 0 0 -3.2146 3.6108 -0.7268 N 0 0 0 0 0 0 -2.2821 -0.0616 -0.9046 N 0 0 0 0 0 0 -2.9293 -1.1238 -1.6642 C 0 0 0 0 0 0 -2.7504 -2.3934 -0.8402 C 0 0 0 0 0 0 -1.4155 -2.1549 -0.1517 C 0 0 0 0 0 0 -1.3822 -0.6378 0.0961 C 0 0 1 0 0 0 -1.7953 -0.4423 1.0876 H 0 0 0 0 0 0 0.0590 -0.0886 -0.0054 C 0 0 0 0 0 0 0.2748 0.9164 0.9619 O 0 0 0 0 0 0 -7.0374 10.9195 -3.8422 F 0 0 0 0 0 0 -7.8136 6.5404 -2.9057 H 0 0 0 0 0 0 -8.4569 8.9414 -2.8504 H 0 0 0 0 0 0 -4.8240 9.9802 -4.9052 H 0 0 0 0 0 0 -4.1635 7.5841 -4.9702 H 0 0 0 0 0 0 -4.9668 5.2405 -4.8865 H 0 0 0 0 0 0 -6.4469 4.8179 -4.0583 H 0 0 0 0 0 0 -5.3199 5.2145 -1.8373 H 0 0 0 0 0 0 -3.8369 5.6390 -2.6666 H 0 0 0 0 0 0 -4.6312 3.0633 -3.5604 H 0 0 0 0 0 0 -2.4375 -1.2133 -2.6338 H 0 0 0 0 0 0 -3.9854 -0.9150 -1.8431 H 0 0 0 0 0 0 -2.7693 -3.3002 -1.4454 H 0 0 0 0 0 0 -3.5442 -2.4650 -0.0952 H 0 0 0 0 0 0 -0.6152 -2.4507 -0.8317 H 0 0 0 0 0 0 -1.3011 -2.7314 0.7668 H 0 0 0 0 0 0 0.2775 0.2833 -1.0079 H 0 0 0 0 0 0 0.7830 -0.8783 0.2011 H 0 0 0 0 0 0 1.1494 1.2591 0.8539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00232741 > 19_S_15_21_18_20 > 1.72758 > 9.86954e-05 > 1 > 19_S_15_21_18_20 > 19_S_15_21_18_20 > ZINC00232741-170 $$$$ ZINC00232952 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1185 1.5779 -0.0164 C 0 0 0 0 0 0 -0.8887 1.7053 1.3051 C 0 0 0 0 0 0 -0.0217 1.2825 2.5012 C 0 0 0 0 0 0 -2.1775 0.9254 1.2414 C 0 0 0 0 0 0 -2.4516 -0.3870 1.7323 C 0 0 0 0 0 0 -3.7578 -0.5809 1.3919 C 0 0 0 0 0 0 -4.2003 0.5385 0.7273 N 0 0 0 0 0 0 -5.1029 0.6638 0.2930 H 0 0 0 0 0 0 -3.2301 1.4701 0.6353 N 0 0 0 0 0 0 -4.5434 -1.8008 1.6853 C 0 0 0 0 0 0 -3.9811 -2.8691 1.9234 O 0 0 0 0 0 0 -5.8759 -1.6391 1.7296 N 0 0 0 0 0 0 -6.7582 -2.6418 1.9636 N 0 0 0 0 0 0 -8.0050 -2.3347 2.0115 C 0 0 0 0 0 0 -9.0889 -3.3129 2.2458 C 0 0 0 0 0 0 -10.3677 -2.9800 1.7345 C 0 0 0 0 0 0 -11.4611 -3.8513 1.8952 C 0 0 0 0 0 0 -11.2987 -5.0702 2.5747 C 0 0 0 0 0 0 -10.0398 -5.4088 3.1009 C 0 0 0 0 0 0 -8.9365 -4.5438 2.9496 C 0 0 0 0 0 0 -7.4546 -5.0457 3.6912 Cl 0 0 0 0 0 0 -10.5634 -1.8133 1.0708 F 0 0 0 0 0 0 0.1422 0.5392 -0.2215 H 0 0 0 0 0 0 0.8021 2.1607 0.0022 H 0 0 0 0 0 0 -0.7218 1.9374 -0.8508 H 0 0 0 0 0 0 -1.1333 2.7599 1.4418 H 0 0 0 0 0 0 -0.5680 1.3995 3.4376 H 0 0 0 0 0 0 0.2873 0.2399 2.4223 H 0 0 0 0 0 0 0.8800 1.8912 2.5669 H 0 0 0 0 0 0 -1.8039 -1.0790 2.2505 H 0 0 0 0 0 0 -6.2653 -0.7179 1.6231 H 0 0 0 0 0 0 -8.3068 -1.2987 1.8482 H 0 0 0 0 0 0 -12.4256 -3.5790 1.4916 H 0 0 0 0 0 0 -12.1373 -5.7406 2.6982 H 0 0 0 0 0 0 -9.9152 -6.3399 3.6355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC00232952 > 22.348 > 9.03836e-05 > 1 > ZINC00232952-171 $$$$ ZINC00232952 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1924 1.5075 -0.1365 C 0 0 0 0 0 0 -0.8418 1.6790 1.2447 C 0 0 0 0 0 0 0.1501 1.3012 2.3559 C 0 0 0 0 0 0 -2.1305 0.9206 1.3456 C 0 0 0 0 0 0 -2.4947 -0.1621 2.0973 C 0 0 0 0 0 0 -3.8506 -0.4137 1.7362 C 0 0 0 0 0 0 -4.2972 0.4483 0.8242 N 0 0 0 0 0 0 -3.2791 2.0144 -0.0676 H 0 0 0 0 0 0 -3.2382 1.2517 0.5960 N 0 0 0 0 0 0 -4.6221 -1.5449 2.3584 C 0 0 0 0 0 0 -4.1247 -2.2919 3.2031 O 0 0 0 0 0 0 -5.8758 -1.6342 1.8981 N 0 0 0 0 0 0 -6.7887 -2.5620 2.2791 N 0 0 0 0 0 0 -7.9544 -2.4877 1.7443 C 0 0 0 0 0 0 -9.0669 -3.4121 2.0522 C 0 0 0 0 0 0 -10.3793 -2.9241 1.8339 C 0 0 0 0 0 0 -11.5044 -3.7235 2.1089 C 0 0 0 0 0 0 -11.3403 -5.0284 2.6026 C 0 0 0 0 0 0 -10.0450 -5.5330 2.8108 C 0 0 0 0 0 0 -8.9086 -4.7443 2.5370 C 0 0 0 0 0 0 -7.3701 -5.5005 2.7815 Cl 0 0 0 0 0 0 -10.5811 -1.6694 1.3598 F 0 0 0 0 0 0 0.0444 0.4606 -0.3308 H 0 0 0 0 0 0 0.7337 2.0779 -0.2124 H 0 0 0 0 0 0 -0.8532 1.8490 -0.9334 H 0 0 0 0 0 0 -1.0707 2.7383 1.3705 H 0 0 0 0 0 0 -0.2840 1.4710 3.3419 H 0 0 0 0 0 0 0.4342 0.2500 2.2950 H 0 0 0 0 0 0 1.0618 1.8955 2.2925 H 0 0 0 0 0 0 -1.8949 -0.7116 2.8083 H 0 0 0 0 0 0 -6.1461 -0.9461 1.2085 H 0 0 0 0 0 0 -8.1644 -1.6856 1.0343 H 0 0 0 0 0 0 -12.4952 -3.3272 1.9400 H 0 0 0 0 0 0 -12.2036 -5.6428 2.8148 H 0 0 0 0 0 0 -9.9152 -6.5410 3.1784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC00232952 > 34.7665 > 7.17181e-05 > 1 > ZINC00232952-172 $$$$ ZINC00232954 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9974 2.7159 1.9296 C 0 0 0 0 0 0 -1.3471 2.1265 3.3029 C 0 0 0 0 0 0 -0.2098 1.2430 3.8387 C 0 0 0 0 0 0 -2.6562 1.3808 3.2394 C 0 0 0 0 0 0 -2.8785 -0.0231 3.1038 C 0 0 0 0 0 0 -4.2383 -0.1224 3.0829 C 0 0 0 0 0 0 -4.7653 1.1410 3.2126 N 0 0 0 0 0 0 -5.7424 1.3812 3.2971 H 0 0 0 0 0 0 -3.7931 2.0709 3.2975 N 0 0 0 0 0 0 -4.9997 -1.3836 2.9422 C 0 0 0 0 0 0 -4.4826 -2.4684 3.2062 O 0 0 0 0 0 0 -6.2404 -1.2561 2.4470 N 0 0 0 0 0 0 -7.1044 -2.2869 2.2533 N 0 0 0 0 0 0 -8.2314 -2.0830 1.6604 C 0 0 0 0 0 0 -8.6664 -0.8226 1.0292 C 0 0 0 0 0 0 -7.8249 -0.1008 0.1497 C 0 0 0 0 0 0 -8.2713 1.0987 -0.4393 C 0 0 0 0 0 0 -9.5657 1.5788 -0.1618 C 0 0 0 0 0 0 -10.4143 0.8558 0.6971 C 0 0 0 0 0 0 -9.9679 -0.3421 1.2865 C 0 0 0 0 0 0 -12.2731 1.5382 1.0876 Br 0 0 0 0 0 0 -0.8848 1.9312 1.1812 H 0 0 0 0 0 0 -0.0681 3.2841 1.9666 H 0 0 0 0 0 0 -1.7840 3.3893 1.5871 H 0 0 0 0 0 0 -1.4617 2.9596 3.9983 H 0 0 0 0 0 0 -0.0157 0.3966 3.1796 H 0 0 0 0 0 0 0.7166 1.8096 3.9322 H 0 0 0 0 0 0 -0.4563 0.8488 4.8251 H 0 0 0 0 0 0 -2.1647 -0.8304 3.0294 H 0 0 0 0 0 0 -6.5678 -0.3495 2.1580 H 0 0 0 0 0 0 -8.9368 -2.9146 1.6278 H 0 0 0 0 0 0 -6.8383 -0.4732 -0.0924 H 0 0 0 0 0 0 -7.6255 1.6463 -1.1114 H 0 0 0 0 0 0 -9.9150 2.4967 -0.6128 H 0 0 0 0 0 0 -10.6327 -0.8836 1.9446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232954 > 17.5828 > 0.000110019 > 1 > ZINC00232954-173 $$$$ ZINC00232956 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0096 1.3709 0.0655 C 0 0 0 0 0 0 -0.8949 1.6844 1.2652 C 0 0 0 0 0 0 -0.1610 1.4529 2.5951 C 0 0 0 0 0 0 -2.1737 0.8897 1.1830 C 0 0 0 0 0 0 -2.5044 -0.3386 1.8316 C 0 0 0 0 0 0 -3.7683 -0.5946 1.3883 C 0 0 0 0 0 0 -4.1326 0.4087 0.5218 N 0 0 0 0 0 0 -4.9823 0.4568 -0.0210 H 0 0 0 0 0 0 -3.1539 1.3272 0.3958 N 0 0 0 0 0 0 -4.5873 -1.7652 1.7752 C 0 0 0 0 0 0 -4.0600 -2.7856 2.2171 O 0 0 0 0 0 0 -5.9168 -1.6065 1.6716 N 0 0 0 0 0 0 -6.8219 -2.5748 1.9572 N 0 0 0 0 0 0 -8.0673 -2.2684 1.8773 C 0 0 0 0 0 0 -9.1311 -3.2429 2.1653 C 0 0 0 0 0 0 -10.4818 -2.8428 2.0581 C 0 0 0 0 0 0 -11.5206 -3.7561 2.3281 C 0 0 0 0 0 0 -11.2151 -5.0771 2.7074 C 0 0 0 0 0 0 -9.8726 -5.4842 2.8169 C 0 0 0 0 0 0 -8.8347 -4.5725 2.5476 C 0 0 0 0 0 0 -9.4384 -7.3791 3.3608 Br 0 0 0 0 0 0 0.2855 0.3162 0.0455 H 0 0 0 0 0 0 0.9260 1.9600 0.0940 H 0 0 0 0 0 0 -0.5005 1.5963 -0.8718 H 0 0 0 0 0 0 -1.1474 2.7449 1.2172 H 0 0 0 0 0 0 -0.8022 1.7016 3.4413 H 0 0 0 0 0 0 0.1497 0.4137 2.7048 H 0 0 0 0 0 0 0.7318 2.0744 2.6639 H 0 0 0 0 0 0 -1.9180 -0.9390 2.5116 H 0 0 0 0 0 0 -6.2883 -0.7101 1.4066 H 0 0 0 0 0 0 -8.3679 -1.2594 1.5896 H 0 0 0 0 0 0 -10.7322 -1.8319 1.7684 H 0 0 0 0 0 0 -12.5520 -3.4445 2.2448 H 0 0 0 0 0 0 -12.0069 -5.7821 2.9158 H 0 0 0 0 0 0 -7.8102 -4.9059 2.6384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232956 > 12.9077 > 0.000117606 > 1 > ZINC00232956-174 $$$$ ZINC00232956 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2821 1.6474 -0.1334 C 0 0 0 0 0 0 -0.8140 1.6268 1.3072 C 0 0 0 0 0 0 0.2443 1.0543 2.2630 C 0 0 0 0 0 0 -2.1223 0.9017 1.4012 C 0 0 0 0 0 0 -2.4729 -0.2709 2.0110 C 0 0 0 0 0 0 -3.8623 -0.4228 1.7309 C 0 0 0 0 0 0 -4.3415 0.5808 0.9978 N 0 0 0 0 0 0 -3.3289 2.2322 0.2674 H 0 0 0 0 0 0 -3.2698 1.3766 0.8043 N 0 0 0 0 0 0 -4.6310 -1.6110 2.2398 C 0 0 0 0 0 0 -4.1027 -2.4957 2.9161 O 0 0 0 0 0 0 -5.9197 -1.5905 1.8790 N 0 0 0 0 0 0 -6.8391 -2.5344 2.1997 N 0 0 0 0 0 0 -8.0359 -2.3553 1.7681 C 0 0 0 0 0 0 -9.1198 -3.3088 2.0501 C 0 0 0 0 0 0 -10.4139 -3.0517 1.5451 C 0 0 0 0 0 0 -11.4710 -3.9482 1.7999 C 0 0 0 0 0 0 -11.2404 -5.1091 2.5625 C 0 0 0 0 0 0 -9.9545 -5.3731 3.0694 C 0 0 0 0 0 0 -8.8984 -4.4781 2.8152 C 0 0 0 0 0 0 -9.6282 -7.0389 4.1623 Br 0 0 0 0 0 0 -0.1061 0.6354 -0.5006 H 0 0 0 0 0 0 0.6589 2.1940 -0.2004 H 0 0 0 0 0 0 -0.9875 2.1262 -0.8127 H 0 0 0 0 0 0 -0.9867 2.6612 1.6081 H 0 0 0 0 0 0 -0.1039 1.0856 3.2961 H 0 0 0 0 0 0 0.4776 0.0164 2.0228 H 0 0 0 0 0 0 1.1729 1.6232 2.2130 H 0 0 0 0 0 0 -1.8434 -0.9399 2.5798 H 0 0 0 0 0 0 -6.2131 -0.7992 1.3225 H 0 0 0 0 0 0 -8.2770 -1.4738 1.1712 H 0 0 0 0 0 0 -10.6050 -2.1643 0.9582 H 0 0 0 0 0 0 -12.4586 -3.7461 1.4110 H 0 0 0 0 0 0 -12.0464 -5.8003 2.7614 H 0 0 0 0 0 0 -7.9180 -4.6990 3.2135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00232956 > 24.9495 > 5.39672e-05 > 1 > ZINC00232956-175 $$$$ ZINC00233010 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0002 1.3825 0.0647 C 0 0 0 0 0 0 -0.8962 1.6822 1.2741 C 0 0 0 0 0 0 -0.1536 1.4343 2.5962 C 0 0 0 0 0 0 -2.1761 0.8894 1.1909 C 0 0 0 0 0 0 -2.5035 -0.3463 1.8268 C 0 0 0 0 0 0 -3.7705 -0.5960 1.3890 C 0 0 0 0 0 0 -4.1399 0.4180 0.5371 N 0 0 0 0 0 0 -4.9934 0.4738 0.0012 H 0 0 0 0 0 0 -3.1611 1.3371 0.4155 N 0 0 0 0 0 0 -4.5878 -1.7707 1.7671 C 0 0 0 0 0 0 -4.0583 -2.7959 2.1955 O 0 0 0 0 0 0 -5.9178 -1.6114 1.6710 N 0 0 0 0 0 0 -6.8209 -2.5832 1.9506 N 0 0 0 0 0 0 -8.0672 -2.2783 1.8762 C 0 0 0 0 0 0 -9.1292 -3.2574 2.1592 C 0 0 0 0 0 0 -8.8307 -4.5892 2.5332 C 0 0 0 0 0 0 -9.8677 -5.5057 2.7982 C 0 0 0 0 0 0 -11.2111 -5.1003 2.6921 C 0 0 0 0 0 0 -11.5172 -3.7776 2.3210 C 0 0 0 0 0 0 -10.4809 -2.8599 2.0558 C 0 0 0 0 0 0 -12.4806 -6.2210 3.0159 Cl 0 0 0 0 0 0 0.2752 0.3280 0.0302 H 0 0 0 0 0 0 0.9171 1.9707 0.0942 H 0 0 0 0 0 0 -0.5160 1.6195 -0.8664 H 0 0 0 0 0 0 -1.1481 2.7434 1.2405 H 0 0 0 0 0 0 -0.7891 1.6732 3.4495 H 0 0 0 0 0 0 0.1570 0.3936 2.6914 H 0 0 0 0 0 0 0.7400 2.0543 2.6665 H 0 0 0 0 0 0 -1.9130 -0.9552 2.4957 H 0 0 0 0 0 0 -6.2914 -0.7129 1.4165 H 0 0 0 0 0 0 -8.3702 -1.2676 1.5974 H 0 0 0 0 0 0 -7.8040 -4.9177 2.6203 H 0 0 0 0 0 0 -9.6325 -6.5208 3.0834 H 0 0 0 0 0 0 -12.5494 -3.4693 2.2408 H 0 0 0 0 0 0 -10.7348 -1.8486 1.7726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00233010 > 14.5392 > 0.000107231 > 1 > ZINC00233010-176 $$$$ ZINC00233010 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2786 1.6318 -0.1345 C 0 0 0 0 0 0 -0.8172 1.6247 1.3039 C 0 0 0 0 0 0 0.2376 1.0632 2.2701 C 0 0 0 0 0 0 -2.1249 0.8987 1.3991 C 0 0 0 0 0 0 -2.4766 -0.2684 2.0187 C 0 0 0 0 0 0 -3.8646 -0.4250 1.7338 C 0 0 0 0 0 0 -4.3417 0.5708 0.9888 N 0 0 0 0 0 0 -3.3281 2.2164 0.2468 H 0 0 0 0 0 0 -3.2703 1.3661 0.7923 N 0 0 0 0 0 0 -4.6340 -1.6092 2.2507 C 0 0 0 0 0 0 -4.1076 -2.4866 2.9381 O 0 0 0 0 0 0 -5.9211 -1.5941 1.8839 N 0 0 0 0 0 0 -6.8403 -2.5364 2.2099 N 0 0 0 0 0 0 -8.0358 -2.3641 1.7716 C 0 0 0 0 0 0 -9.1196 -3.3174 2.0586 C 0 0 0 0 0 0 -8.9002 -4.4792 2.8362 C 0 0 0 0 0 0 -9.9568 -5.3748 3.0952 C 0 0 0 0 0 0 -11.2410 -5.1179 2.5801 C 0 0 0 0 0 0 -11.4683 -3.9648 1.8057 C 0 0 0 0 0 0 -10.4121 -3.0683 1.5460 C 0 0 0 0 0 0 -12.5345 -6.2132 2.8965 Cl 0 0 0 0 0 0 -0.0996 0.6166 -0.4908 H 0 0 0 0 0 0 0.6619 2.1792 -0.2026 H 0 0 0 0 0 0 -0.9817 2.1029 -0.8216 H 0 0 0 0 0 0 -0.9927 2.6618 1.5937 H 0 0 0 0 0 0 -0.1154 1.1042 3.3012 H 0 0 0 0 0 0 0.4735 0.0233 2.0412 H 0 0 0 0 0 0 1.1656 1.6330 2.2187 H 0 0 0 0 0 0 -1.8488 -0.9309 2.5968 H 0 0 0 0 0 0 -6.2138 -0.8090 1.3183 H 0 0 0 0 0 0 -8.2763 -1.4891 1.1649 H 0 0 0 0 0 0 -7.9194 -4.6912 3.2394 H 0 0 0 0 0 0 -9.7819 -6.2597 3.6896 H 0 0 0 0 0 0 -12.4549 -3.7700 1.4115 H 0 0 0 0 0 0 -10.6037 -2.1879 0.9497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00233010 > 26.6325 > 9.52147e-05 > 1 > ZINC00233010-177 $$$$ ZINC00233029 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9910 2.7080 1.9017 C 0 0 0 0 0 0 -1.3280 2.1110 3.2751 C 0 0 0 0 0 0 -0.1874 1.2215 3.7936 C 0 0 0 0 0 0 -2.6396 1.3691 3.2205 C 0 0 0 0 0 0 -2.8671 -0.0334 3.0790 C 0 0 0 0 0 0 -4.2273 -0.1289 3.0709 C 0 0 0 0 0 0 -4.7495 1.1351 3.2130 N 0 0 0 0 0 0 -5.7250 1.3779 3.3076 H 0 0 0 0 0 0 -3.7739 2.0617 3.2944 N 0 0 0 0 0 0 -4.9934 -1.3873 2.9311 C 0 0 0 0 0 0 -4.4768 -2.4745 3.1860 O 0 0 0 0 0 0 -6.2381 -1.2548 2.4474 N 0 0 0 0 0 0 -7.1069 -2.2828 2.2610 N 0 0 0 0 0 0 -8.2389 -2.0756 1.6791 C 0 0 0 0 0 0 -8.6769 -0.8140 1.0510 C 0 0 0 0 0 0 -9.9745 -0.3280 1.3210 C 0 0 0 0 0 0 -10.4240 0.8704 0.7308 C 0 0 0 0 0 0 -9.5832 1.5857 -0.1420 C 0 0 0 0 0 0 -8.2938 1.1007 -0.4292 C 0 0 0 0 0 0 -7.8432 -0.0973 0.1601 C 0 0 0 0 0 0 -10.2283 3.3015 -0.9856 Br 0 0 0 0 0 0 -0.8882 1.9276 1.1474 H 0 0 0 0 0 0 -0.0600 3.2737 1.9325 H 0 0 0 0 0 0 -1.7794 3.3854 1.5715 H 0 0 0 0 0 0 -1.4332 2.9403 3.9765 H 0 0 0 0 0 0 0.7413 1.7852 3.8808 H 0 0 0 0 0 0 -0.4246 0.8219 4.7801 H 0 0 0 0 0 0 -0.0024 0.3787 3.1273 H 0 0 0 0 0 0 -2.1562 -0.8421 2.9929 H 0 0 0 0 0 0 -6.5665 -0.3464 2.1651 H 0 0 0 0 0 0 -8.9469 -2.9051 1.6533 H 0 0 0 0 0 0 -10.6314 -0.8682 1.9885 H 0 0 0 0 0 0 -11.4154 1.2436 0.9434 H 0 0 0 0 0 0 -7.6566 1.6466 -1.1103 H 0 0 0 0 0 0 -6.8604 -0.4721 -0.0915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00233029 > 19.4593 > 7.08743e-05 > 1 > ZINC00233029-178 $$$$ ZINC00233030 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0033 1.3868 0.0648 C 0 0 0 0 0 0 -0.8935 1.6856 1.2739 C 0 0 0 0 0 0 -0.1514 1.4370 2.5962 C 0 0 0 0 0 0 -2.1732 0.8925 1.1898 C 0 0 0 0 0 0 -2.5007 -0.3436 1.8248 C 0 0 0 0 0 0 -3.7675 -0.5933 1.3862 C 0 0 0 0 0 0 -4.1367 0.4212 0.5349 N 0 0 0 0 0 0 -4.9900 0.4771 -0.0015 H 0 0 0 0 0 0 -3.1581 1.3405 0.4142 N 0 0 0 0 0 0 -4.5846 -1.7684 1.7634 C 0 0 0 0 0 0 -4.0552 -2.7938 2.1911 O 0 0 0 0 0 0 -5.9147 -1.6093 1.6672 N 0 0 0 0 0 0 -6.8175 -2.5815 1.9464 N 0 0 0 0 0 0 -8.0639 -2.2772 1.8727 C 0 0 0 0 0 0 -9.1250 -3.2574 2.1557 C 0 0 0 0 0 0 -8.8249 -4.5892 2.5290 C 0 0 0 0 0 0 -9.8610 -5.5068 2.7941 C 0 0 0 0 0 0 -11.2044 -5.1024 2.6888 C 0 0 0 0 0 0 -11.5122 -3.7802 2.3186 C 0 0 0 0 0 0 -10.4771 -2.8612 2.0531 C 0 0 0 0 0 0 -12.6893 -6.4158 3.0679 Br 0 0 0 0 0 0 0.2786 0.3324 0.0297 H 0 0 0 0 0 0 0.9202 1.9752 0.0950 H 0 0 0 0 0 0 -0.5125 1.6243 -0.8664 H 0 0 0 0 0 0 -1.1457 2.7467 1.2410 H 0 0 0 0 0 0 -0.7873 1.6752 3.4495 H 0 0 0 0 0 0 0.1593 0.3963 2.6909 H 0 0 0 0 0 0 0.7421 2.0571 2.6672 H 0 0 0 0 0 0 -1.9103 -0.9528 2.4935 H 0 0 0 0 0 0 -6.2884 -0.7106 1.4133 H 0 0 0 0 0 0 -8.3677 -1.2666 1.5946 H 0 0 0 0 0 0 -7.7978 -4.9168 2.6154 H 0 0 0 0 0 0 -9.6268 -6.5221 3.0788 H 0 0 0 0 0 0 -12.5454 -3.4750 2.2397 H 0 0 0 0 0 0 -10.7322 -1.8499 1.7706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00233030 > 14.5276 > 8.79534e-05 > 1 > ZINC00233030-179 $$$$ ZINC00233030 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2758 1.6355 -0.1357 C 0 0 0 0 0 0 -0.8146 1.6280 1.3025 C 0 0 0 0 0 0 0.2401 1.0669 2.2690 C 0 0 0 0 0 0 -2.1221 0.9015 1.3973 C 0 0 0 0 0 0 -2.4736 -0.2658 2.0168 C 0 0 0 0 0 0 -3.8614 -0.4228 1.7315 C 0 0 0 0 0 0 -4.3387 0.5728 0.9864 N 0 0 0 0 0 0 -3.3255 2.2189 0.2448 H 0 0 0 0 0 0 -3.2675 1.3686 0.7903 N 0 0 0 0 0 0 -4.6306 -1.6073 2.2480 C 0 0 0 0 0 0 -4.1042 -2.4847 2.9355 O 0 0 0 0 0 0 -5.9176 -1.5926 1.8809 N 0 0 0 0 0 0 -6.8364 -2.5353 2.2066 N 0 0 0 0 0 0 -8.0319 -2.3636 1.7680 C 0 0 0 0 0 0 -9.1150 -3.3179 2.0551 C 0 0 0 0 0 0 -8.8943 -4.4795 2.8329 C 0 0 0 0 0 0 -9.9502 -5.3761 3.0920 C 0 0 0 0 0 0 -11.2341 -5.1201 2.5769 C 0 0 0 0 0 0 -11.4629 -3.9677 1.8025 C 0 0 0 0 0 0 -10.4078 -3.0700 1.5426 C 0 0 0 0 0 0 -12.7473 -6.4036 2.9473 Br 0 0 0 0 0 0 -0.0962 0.6204 -0.4921 H 0 0 0 0 0 0 0.6646 2.1832 -0.2035 H 0 0 0 0 0 0 -0.9788 2.1064 -0.8230 H 0 0 0 0 0 0 -0.9906 2.6650 1.5924 H 0 0 0 0 0 0 -0.1132 1.1077 3.3001 H 0 0 0 0 0 0 0.4764 0.0271 2.0400 H 0 0 0 0 0 0 1.1679 1.6370 2.2179 H 0 0 0 0 0 0 -1.8456 -0.9280 2.5950 H 0 0 0 0 0 0 -6.2102 -0.8074 1.3153 H 0 0 0 0 0 0 -8.2729 -1.4887 1.1614 H 0 0 0 0 0 0 -7.9133 -4.6907 3.2360 H 0 0 0 0 0 0 -9.7765 -6.2612 3.6861 H 0 0 0 0 0 0 -12.4504 -3.7757 1.4094 H 0 0 0 0 0 0 -10.6003 -2.1898 0.9462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00233030 > 26.5785 > 9.13476e-05 > 1 > ZINC00233030-180 $$$$ ZINC00237924 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.7193 6.7400 -0.6786 C 0 0 0 0 0 0 -0.5669 5.4204 0.0326 C 0 0 0 0 0 0 -0.9716 5.2346 1.3325 C 0 0 0 0 0 0 -0.6669 3.6135 1.8718 S 0 0 0 0 0 0 0.0164 3.1566 0.3379 C 0 0 0 0 0 0 0.0042 4.2266 -0.5437 C 0 0 0 0 0 0 0.5221 4.1454 -1.9166 C 0 0 0 0 0 0 0.5496 5.0624 -2.7391 O 0 0 0 0 0 0 1.1807 2.5374 -2.3869 S 0 0 0 0 0 0 0.9250 1.5182 -0.8998 C 0 0 0 0 0 0 0.4444 1.8505 0.2489 N 0 0 0 0 0 0 1.3975 0.2149 -1.0111 N 0 0 0 0 0 0 1.1997 -0.6495 -2.0242 C 0 0 0 0 0 0 0.6032 -0.3783 -3.0650 O 0 0 0 0 0 0 1.7409 -2.0764 -1.8430 C 0 0 0 0 0 0 2.3813 -2.3119 -0.4791 C 0 0 0 0 0 0 3.7693 -2.1223 -0.3041 C 0 0 0 0 0 0 4.3557 -2.3184 0.9610 C 0 0 0 0 0 0 3.5590 -2.7072 2.0549 C 0 0 0 0 0 0 2.1754 -2.9039 1.8830 C 0 0 0 0 0 0 1.5872 -2.7093 0.6186 C 0 0 0 0 0 0 -1.6037 6.2210 2.2600 C 0 0 0 0 0 0 -1.3384 6.6377 -1.5702 H 0 0 0 0 0 0 -1.1847 7.5028 -0.0558 H 0 0 0 0 0 0 0.2483 7.1328 -0.9920 H 0 0 0 0 0 0 1.7818 -0.2041 -0.1765 H 0 0 0 0 0 0 0.9221 -2.7820 -1.9889 H 0 0 0 0 0 0 2.4660 -2.2779 -2.6322 H 0 0 0 0 0 0 4.3907 -1.8234 -1.1369 H 0 0 0 0 0 0 5.4183 -2.1721 1.0930 H 0 0 0 0 0 0 4.0097 -2.8585 3.0254 H 0 0 0 0 0 0 1.5649 -3.2057 2.7222 H 0 0 0 0 0 0 0.5235 -2.8623 0.4984 H 0 0 0 0 0 0 -2.5493 6.5829 1.8560 H 0 0 0 0 0 0 -1.8082 5.7737 3.2330 H 0 0 0 0 0 0 -0.9496 7.0783 2.4198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00237924 > -0.532863 > 0.0001272 > 1 > ZINC00237924-181 $$$$ ZINC00239091 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.5711 -3.5851 -2.1948 C 0 0 0 0 0 0 -2.3975 -2.5990 -1.0502 C 0 0 0 0 0 0 -3.4006 -2.5272 -0.0595 C 0 0 0 0 0 0 -3.2874 -1.6164 1.0059 C 0 0 0 0 0 0 -2.1654 -0.7738 1.0915 C 0 0 0 0 0 0 -1.1528 -0.8384 0.1117 C 0 0 0 0 0 0 -1.2599 -1.7491 -0.9690 C 0 0 0 0 0 0 -0.2115 -1.7820 -2.0051 N 0 3 0 0 0 0 0.3599 -2.8464 -2.2141 O 0 0 0 0 0 0 -0.0028 -0.7471 -2.6311 O 0 5 0 0 0 0 0.0093 0.0315 0.2421 C 0 0 0 0 0 0 1.2366 -0.4150 0.5371 N 0 0 0 0 0 0 2.0638 0.7023 0.5798 N 0 0 0 0 0 0 1.2806 1.7479 0.3071 C 0 0 0 0 0 0 0.0121 1.3670 0.1035 N 0 0 0 0 0 0 -1.0888 2.1886 -0.2117 C 0 0 0 0 0 0 -1.6097 2.1993 -1.5212 C 0 0 0 0 0 0 -2.7206 3.0067 -1.8329 C 0 0 0 0 0 0 -3.3231 3.8138 -0.8355 C 0 0 0 0 0 0 -2.7909 3.7951 0.4694 C 0 0 0 0 0 0 -1.6805 2.9897 0.7851 C 0 0 0 0 0 0 -4.4106 4.6304 -1.0510 O 0 0 0 0 0 0 -4.9544 4.6914 -2.3616 C 0 0 0 0 0 0 1.8587 3.4611 0.2214 S 0 0 0 0 0 0 -1.8581 -4.4051 -2.1005 H 0 0 0 0 0 0 -3.5738 -4.0134 -2.2056 H 0 0 0 0 0 0 -2.4097 -3.0979 -3.1571 H 0 0 0 0 0 0 -4.2677 -3.1706 -0.1126 H 0 0 0 0 0 0 -4.0600 -1.5674 1.7604 H 0 0 0 0 0 0 -2.0746 -0.0803 1.9154 H 0 0 0 0 0 0 -1.1584 1.5922 -2.2931 H 0 0 0 0 0 0 -3.0904 2.9890 -2.8465 H 0 0 0 0 0 0 -3.2421 4.4091 1.2351 H 0 0 0 0 0 0 -1.2871 2.9910 1.7914 H 0 0 0 0 0 0 -4.2204 5.0562 -3.0814 H 0 0 0 0 0 0 -5.3260 3.7181 -2.6847 H 0 0 0 0 0 0 -5.7958 5.3842 -2.3699 H 0 0 0 0 0 0 3.1414 3.1511 0.4297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 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 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 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00239091 > 28.9334 > 9.66152e-05 > 1 > ZINC00239091-182 $$$$ ZINC00250519 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3408 8.9305 1.5609 C 0 0 0 0 0 0 0.8188 7.8300 0.6407 C 0 0 0 0 0 0 1.5093 8.1104 -0.5456 C 0 0 0 0 0 0 1.9013 7.0021 -1.3071 C 0 0 0 0 0 0 1.6268 5.7451 -0.9202 N 0 0 0 0 0 0 0.9672 5.5879 0.2229 C 0 0 0 0 0 0 0.5553 6.5713 1.0160 N 0 0 0 0 0 0 0.7347 4.2828 0.5370 N 0 0 0 0 0 0 0.1171 3.6722 1.5625 C 0 0 0 0 0 0 -0.4200 4.2221 2.5238 O 0 0 0 0 0 0 0.1004 2.1443 1.4911 C 0 0 0 0 0 0 0.7677 1.7052 0.3070 O 0 0 0 0 0 0 0.8522 0.3515 0.0715 C 0 0 0 0 0 0 0.3190 -0.6435 0.9296 C 0 0 0 0 0 0 0.4541 -2.0081 0.6056 C 0 0 0 0 0 0 1.1194 -2.3932 -0.5723 C 0 0 0 0 0 0 1.6512 -1.4128 -1.4288 C 0 0 0 0 0 0 1.5166 -0.0486 -1.1058 C 0 0 0 0 0 0 1.3106 -4.3493 -1.0323 Br 0 0 0 0 0 0 2.6489 7.1637 -2.6116 C 0 0 0 0 0 0 1.1700 9.3015 2.1626 H 0 0 0 0 0 0 -0.0725 9.7587 0.9861 H 0 0 0 0 0 0 -0.4342 8.5640 2.2351 H 0 0 0 0 0 0 1.7254 9.1231 -0.8528 H 0 0 0 0 0 0 1.1028 3.6397 -0.1438 H 0 0 0 0 0 0 -0.9381 1.8097 1.4949 H 0 0 0 0 0 0 0.5951 1.7516 2.3807 H 0 0 0 0 0 0 -0.1983 -0.3902 1.8423 H 0 0 0 0 0 0 0.0472 -2.7644 1.2605 H 0 0 0 0 0 0 2.1618 -1.7099 -2.3328 H 0 0 0 0 0 0 1.9277 0.6988 -1.7686 H 0 0 0 0 0 0 1.9440 7.2349 -3.4395 H 0 0 0 0 0 0 3.2612 8.0650 -2.5979 H 0 0 0 0 0 0 3.3045 6.3109 -2.7898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00250519 > -103.85 > 0.000149112 > 1 > ZINC00250519-183 $$$$ ZINC00253706 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1954 7.9523 -1.4132 C 0 0 0 0 0 0 -4.4235 7.4148 0.0046 C 0 0 0 0 0 0 -4.0842 5.9472 0.1212 C 0 0 0 0 0 0 -5.0642 4.9852 0.1920 C 0 0 0 0 0 0 -4.3943 3.3846 0.2450 S 0 0 0 0 0 0 -2.7570 3.9908 0.1503 C 0 0 0 0 0 0 -2.7562 5.3746 0.1295 C 0 0 0 0 0 0 -1.4693 6.1468 0.0738 C 0 0 0 0 0 0 -0.4824 5.7658 -0.5492 O 0 0 0 0 0 0 -1.4033 7.2273 0.8399 N 0 0 0 0 0 0 -1.6573 3.1913 0.0770 N 0 0 0 0 0 0 -1.5090 1.8948 0.3933 C 0 0 0 0 0 0 -2.4050 1.1577 0.8009 O 0 0 0 0 0 0 -0.1274 1.3484 0.1564 C 0 0 0 0 0 0 1.0223 2.1648 0.2957 C 0 0 0 0 0 0 2.3076 1.6265 0.0832 C 0 0 0 0 0 0 2.4587 0.2702 -0.2595 C 0 0 0 0 0 0 1.3240 -0.5516 -0.3859 C 0 0 0 0 0 0 0.0377 -0.0157 -0.1746 C 0 0 0 0 0 0 3.6943 -0.2435 -0.4620 F 0 0 0 0 0 0 -6.5482 5.1642 0.2055 C 0 0 0 0 0 0 -4.8014 7.4076 -2.1381 H 0 0 0 0 0 0 -4.4661 9.0062 -1.4798 H 0 0 0 0 0 0 -3.1526 7.8584 -1.7167 H 0 0 0 0 0 0 -5.4651 7.5924 0.2719 H 0 0 0 0 0 0 -3.8622 8.0109 0.7208 H 0 0 0 0 0 0 -2.1924 7.4779 1.4112 H 0 0 0 0 0 0 -0.5404 7.7457 0.8601 H 0 0 0 0 0 0 -0.8183 3.6529 -0.2481 H 0 0 0 0 0 0 0.9355 3.2059 0.5723 H 0 0 0 0 0 0 3.1831 2.2505 0.1862 H 0 0 0 0 0 0 1.4433 -1.5938 -0.6423 H 0 0 0 0 0 0 -0.8297 -0.6549 -0.2671 H 0 0 0 0 0 0 -6.8800 5.7307 -0.6649 H 0 0 0 0 0 0 -7.0616 4.2022 0.1884 H 0 0 0 0 0 0 -6.8683 5.6943 1.1025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00253706 > -7.33548 > 9.58735e-05 > 1 > ZINC00253706-184 $$$$ ZINC00257428 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.9477 12.1865 -0.2096 C 0 0 0 0 0 0 -1.7192 10.7809 0.1192 N 0 0 0 0 0 0 -2.9229 10.0587 0.5257 C 0 0 0 0 0 0 -0.4953 10.1968 0.0530 C 0 0 0 0 0 0 0.5711 10.8204 -0.6371 C 0 0 0 0 0 0 1.8421 10.2178 -0.7016 C 0 0 0 0 0 0 2.0803 8.9794 -0.0669 C 0 0 0 0 0 0 1.0196 8.3423 0.6061 C 0 0 0 0 0 0 -0.2514 8.9462 0.6692 C 0 0 0 0 0 0 3.4020 8.3258 -0.1139 C 0 0 0 0 0 0 4.5330 8.8864 0.1508 N 0 0 0 0 0 0 4.5612 10.1584 0.6224 N 0 0 0 0 0 0 5.6875 10.8407 0.8831 C 0 0 0 0 0 0 6.8159 10.4114 0.6525 O 0 0 0 0 0 0 5.5058 12.2344 1.4002 C 0 0 0 0 0 0 6.4397 13.2372 1.0696 C 0 0 0 0 0 0 6.2601 14.5336 1.5849 C 0 0 0 0 0 0 5.1573 14.7733 2.4248 C 0 0 0 0 0 0 4.2650 13.8187 2.7625 N 0 0 0 0 0 0 4.4510 12.5769 2.2708 C 0 0 0 0 0 0 7.5541 16.0147 1.1263 Br 0 0 0 0 0 0 -1.9667 12.3277 -1.2910 H 0 0 0 0 0 0 -2.8929 12.5527 0.1934 H 0 0 0 0 0 0 -1.1607 12.8168 0.2069 H 0 0 0 0 0 0 -2.9586 9.0712 0.0634 H 0 0 0 0 0 0 -2.9459 9.9337 1.6090 H 0 0 0 0 0 0 -3.8335 10.5806 0.2285 H 0 0 0 0 0 0 0.4274 11.7628 -1.1434 H 0 0 0 0 0 0 2.6299 10.7065 -1.2574 H 0 0 0 0 0 0 1.1763 7.3894 1.0912 H 0 0 0 0 0 0 -1.0314 8.4334 1.2108 H 0 0 0 0 0 0 3.4165 7.2700 -0.3873 H 0 0 0 0 0 0 3.6569 10.5762 0.7795 H 0 0 0 0 0 0 7.2804 13.0222 0.4254 H 0 0 0 0 0 0 4.9867 15.7571 2.8363 H 0 0 0 0 0 0 3.7221 11.8411 2.5788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00257428 > -5.62456 > 0.000125947 > 1 > ZINC00257428-185 $$$$ ZINC00257585 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.4791 -9.8996 -0.3474 C 0 0 0 0 0 0 4.0413 -8.4952 -0.0657 C 0 0 0 0 0 0 4.6133 -7.2794 -0.5443 C 0 0 0 0 0 0 3.8192 -6.3236 0.0181 C 0 0 0 0 0 0 2.8662 -6.9513 0.7857 N 0 0 0 0 0 0 2.1824 -6.5046 1.3790 H 0 0 0 0 0 0 2.9956 -8.2924 0.7304 N 0 0 0 0 0 0 3.9775 -4.8637 -0.1678 C 0 0 0 0 0 0 5.0577 -4.3873 -0.5157 O 0 0 0 0 0 0 2.8630 -4.1334 0.0003 N 0 0 0 0 0 0 2.8186 -2.7810 -0.0846 N 0 0 0 0 0 0 1.6695 -2.2138 0.0135 C 0 0 0 0 0 0 1.4643 -0.7504 -0.0536 C 0 0 0 0 0 0 0.1456 -0.3127 -0.3105 C 0 0 0 0 0 0 -0.1563 1.0554 -0.4067 C 0 0 0 0 0 0 0.8592 2.0093 -0.2419 C 0 0 0 0 0 0 2.1760 1.5930 0.0238 C 0 0 0 0 0 0 2.4993 0.2144 0.1238 C 0 0 0 0 0 0 3.7771 -0.2164 0.4165 O 0 0 0 0 0 0 4.8505 0.7114 0.3613 C 0 0 0 0 0 0 -2.0495 1.6469 -0.7805 Br 0 0 0 0 0 0 4.7572 -10.4127 0.5730 H 0 0 0 0 0 0 3.6794 -10.4700 -0.8196 H 0 0 0 0 0 0 5.3413 -9.9184 -1.0135 H 0 0 0 0 0 0 5.4627 -7.1235 -1.1938 H 0 0 0 0 0 0 1.9884 -4.5991 0.1710 H 0 0 0 0 0 0 0.7781 -2.8308 0.1372 H 0 0 0 0 0 0 -0.6539 -1.0260 -0.4469 H 0 0 0 0 0 0 0.6248 3.0613 -0.3142 H 0 0 0 0 0 0 2.9235 2.3593 0.1577 H 0 0 0 0 0 0 4.8939 1.2188 -0.6034 H 0 0 0 0 0 0 4.7792 1.4510 1.1596 H 0 0 0 0 0 0 5.7908 0.1761 0.4932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00257585 > 22.8122 > 0.000101395 > 1 > ZINC00257585-186 $$$$ ZINC00257585 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.6315 -9.9196 -0.1089 C 0 0 0 0 0 0 4.1028 -8.5263 -0.0864 C 0 0 0 0 0 0 4.7405 -7.3210 -0.1716 C 0 0 0 0 0 0 3.6941 -6.3557 -0.0908 C 0 0 0 0 0 0 2.4950 -6.9233 0.0351 N 0 0 0 0 0 0 2.0248 -8.9364 0.1206 H 0 0 0 0 0 0 2.7600 -8.2455 0.0364 N 0 0 0 0 0 0 3.9908 -4.8823 -0.1489 C 0 0 0 0 0 0 5.1386 -4.4490 -0.2692 O 0 0 0 0 0 0 2.8891 -4.1278 -0.0574 N 0 0 0 0 0 0 2.8602 -2.7718 -0.0793 N 0 0 0 0 0 0 1.7093 -2.2084 0.0156 C 0 0 0 0 0 0 1.4925 -0.7436 0.0082 C 0 0 0 0 0 0 0.1458 -0.3148 -0.0048 C 0 0 0 0 0 0 -0.1799 1.0510 -0.0169 C 0 0 0 0 0 0 0.8406 2.0131 -0.0147 C 0 0 0 0 0 0 2.1868 1.6070 0.0014 C 0 0 0 0 0 0 2.5353 0.2306 0.0138 C 0 0 0 0 0 0 3.8496 -0.1895 0.0410 O 0 0 0 0 0 0 4.8927 0.7710 -0.0250 C 0 0 0 0 0 0 -2.1141 1.6279 -0.0376 Br 0 0 0 0 0 0 4.3835 -10.4451 0.8134 H 0 0 0 0 0 0 4.2152 -10.4805 -0.9459 H 0 0 0 0 0 0 5.7169 -9.9207 -0.2127 H 0 0 0 0 0 0 5.7993 -7.1319 -0.2766 H 0 0 0 0 0 0 2.0155 -4.6267 0.0372 H 0 0 0 0 0 0 0.8203 -2.8355 0.1027 H 0 0 0 0 0 0 -0.6600 -1.0341 -0.0086 H 0 0 0 0 0 0 0.5886 3.0635 -0.0234 H 0 0 0 0 0 0 2.9383 2.3809 0.0075 H 0 0 0 0 0 0 4.8335 1.3645 -0.9383 H 0 0 0 0 0 0 4.8822 1.4323 0.8422 H 0 0 0 0 0 0 5.8523 0.2539 -0.0314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00257585 > 34.3007 > 9.33201e-05 > 1 > ZINC00257585-187 $$$$ ZINC00259734 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2581 -8.6328 -7.4899 C 0 0 0 0 0 0 -0.1971 -7.7248 -6.8946 C 0 0 0 0 0 0 1.0868 -7.6759 -7.4722 C 0 0 0 0 0 0 2.0718 -6.8366 -6.9259 C 0 0 0 0 0 0 1.7794 -6.0444 -5.8022 C 0 0 0 0 0 0 0.5003 -6.0763 -5.2042 C 0 0 0 0 0 0 -0.4931 -6.9288 -5.7644 C 0 0 0 0 0 0 -1.7506 -7.0035 -5.2341 O 0 0 0 0 0 0 0.2736 -5.2097 -4.0188 C 0 0 0 0 0 0 -0.8173 -5.1302 -3.3642 N 0 0 0 0 0 0 -0.9141 -4.2566 -2.2749 C 0 0 0 0 0 0 -1.5937 -4.7065 -1.1256 C 0 0 0 0 0 0 -1.7401 -3.8663 -0.0063 C 0 0 0 0 0 0 -1.2084 -2.5635 -0.0255 C 0 0 0 0 0 0 -0.5257 -2.0902 -1.1652 C 0 0 0 0 0 0 -0.4025 -2.9348 -2.2949 C 0 0 0 0 0 0 -0.0309 -0.7573 -1.1306 N 0 0 0 0 0 0 0.9699 -0.2151 -1.8456 C 0 0 0 0 0 0 1.6555 -0.8229 -2.6640 O 0 0 0 0 0 0 1.2589 1.2552 -1.5767 C 0 0 0 0 0 0 3.9111 -6.7680 -7.7544 Br 0 0 0 0 0 0 -1.5951 -9.3544 -6.7452 H 0 0 0 0 0 0 -2.1202 -8.0450 -7.8062 H 0 0 0 0 0 0 -0.8838 -9.1824 -8.3535 H 0 0 0 0 0 0 1.3249 -8.2792 -8.3358 H 0 0 0 0 0 0 2.5555 -5.4075 -5.4031 H 0 0 0 0 0 0 -1.8342 -6.4174 -4.4860 H 0 0 0 0 0 0 1.1388 -4.6142 -3.7109 H 0 0 0 0 0 0 -2.0061 -5.7052 -1.0992 H 0 0 0 0 0 0 -2.2614 -4.2248 0.8691 H 0 0 0 0 0 0 -1.3276 -1.9358 0.8455 H 0 0 0 0 0 0 0.0745 -2.5677 -3.1910 H 0 0 0 0 0 0 -0.4462 -0.1550 -0.4387 H 0 0 0 0 0 0 0.3739 1.8621 -1.7676 H 0 0 0 0 0 0 1.5736 1.4014 -0.5436 H 0 0 0 0 0 0 2.0589 1.6090 -2.2280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00259734 > 1.70653 > 0.000136511 > 1 > ZINC00259734-188 $$$$ ZINC00260852 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8230 -0.3768 0.3128 C 0 0 0 0 0 0 3.5442 -0.8404 -0.0929 O 0 0 0 0 0 0 2.4656 0.0104 0.0316 C 0 0 0 0 0 0 2.5649 1.3348 0.5228 C 0 0 0 0 0 0 1.4247 2.1511 0.6248 C 0 0 0 0 0 0 0.1575 1.6564 0.2431 C 0 0 0 0 0 0 0.0598 0.3413 -0.2576 C 0 0 0 0 0 0 1.2039 -0.4896 -0.3628 C 0 0 0 0 0 0 1.1668 -1.7848 -0.8383 O 0 0 0 0 0 0 -0.0854 -2.3406 -1.2082 C 0 0 0 0 0 0 -1.0378 2.4262 0.2990 N 0 0 0 0 0 0 -1.3010 3.5424 1.0022 C 0 0 0 0 0 0 -0.5162 4.0989 1.7653 O 0 0 0 0 0 0 -2.6932 4.0718 0.8128 C 0 0 0 0 0 0 -3.7922 3.2029 1.0126 C 0 0 0 0 0 0 -5.1244 3.6581 0.8779 C 0 0 0 0 0 0 -5.3472 5.0115 0.5402 C 0 0 0 0 0 0 -4.2622 5.8861 0.3405 C 0 0 0 0 0 0 -2.9370 5.4281 0.4744 C 0 0 0 0 0 0 -1.6591 6.5537 0.1711 Cl 0 0 0 0 0 0 -6.2603 2.7356 1.0864 N 0 3 0 0 0 0 -6.0092 1.5542 1.3021 O 0 0 0 0 0 0 -7.3966 3.1920 1.0226 O 0 5 0 0 0 0 5.1410 0.4836 -0.2774 H 0 0 0 0 0 0 4.8354 -0.1156 1.3718 H 0 0 0 0 0 0 5.5562 -1.1688 0.1609 H 0 0 0 0 0 0 3.5102 1.7550 0.8281 H 0 0 0 0 0 0 1.5538 3.1583 0.9922 H 0 0 0 0 0 0 -0.9095 -0.0251 -0.5555 H 0 0 0 0 0 0 -0.5370 -1.7908 -2.0349 H 0 0 0 0 0 0 0.0631 -3.3683 -1.5395 H 0 0 0 0 0 0 -0.7768 -2.3636 -0.3648 H 0 0 0 0 0 0 -1.8107 2.0759 -0.2419 H 0 0 0 0 0 0 -3.6141 2.1748 1.2959 H 0 0 0 0 0 0 -6.3560 5.3845 0.4325 H 0 0 0 0 0 0 -4.4452 6.9185 0.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00260852 > 29.2818 > 5.73408e-05 > 1 > ZINC00260852-189 $$$$ ZINC00260900 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7935 -0.7336 -1.7286 C 0 0 0 0 0 0 -1.3814 -0.5659 -0.2542 C 0 0 0 0 0 0 -0.0163 -0.0172 -0.1086 N 0 0 0 0 0 0 1.0872 -0.9320 0.0875 C 0 0 0 0 0 0 0.9712 -2.2910 -0.3058 C 0 0 0 0 0 0 2.0150 -3.2189 -0.0974 C 0 0 0 0 0 0 3.1988 -2.7934 0.5437 C 0 0 0 0 0 0 3.3416 -1.4507 0.9338 C 0 0 0 0 0 0 2.3042 -0.5300 0.6994 C 0 0 0 0 0 0 2.5518 1.1367 1.1753 S 0 0 0 0 0 0 1.5148 1.9662 -0.0405 C 0 0 0 0 0 0 0.1275 1.3376 -0.1697 C 0 0 0 0 0 0 -0.8207 2.1028 -0.3555 O 0 0 0 0 0 0 1.8306 -4.6495 -0.5171 C 0 0 0 0 0 0 0.7164 -5.1670 -0.5418 O 0 0 0 0 0 0 2.9375 -5.2802 -0.9197 N 0 0 0 0 0 0 2.9680 -6.6497 -1.4047 C 0 0 0 0 0 0 4.3673 -7.1686 -1.4583 C 0 0 0 0 0 0 5.2954 -7.1885 -0.4472 C 0 0 0 0 0 0 6.5445 -7.7501 -0.8435 C 0 0 0 0 0 0 6.5526 -8.1505 -2.1536 C 0 0 0 0 0 0 5.0215 -7.8479 -2.9269 S 0 0 0 0 0 0 -2.7879 -1.1743 -1.8024 H 0 0 0 0 0 0 -1.8252 0.2287 -2.2408 H 0 0 0 0 0 0 -1.1053 -1.3774 -2.2756 H 0 0 0 0 0 0 -1.4737 -1.5138 0.2759 H 0 0 0 0 0 0 -2.1074 0.0763 0.2489 H 0 0 0 0 0 0 0.0752 -2.6573 -0.7845 H 0 0 0 0 0 0 4.0008 -3.4877 0.7481 H 0 0 0 0 0 0 4.2514 -1.1226 1.4157 H 0 0 0 0 0 0 2.0034 1.9254 -1.0136 H 0 0 0 0 0 0 1.4205 3.0180 0.2306 H 0 0 0 0 0 0 3.8019 -4.7645 -0.9316 H 0 0 0 0 0 0 2.3669 -7.2893 -0.7553 H 0 0 0 0 0 0 2.5072 -6.6875 -2.3931 H 0 0 0 0 0 0 5.1199 -6.8269 0.5559 H 0 0 0 0 0 0 7.3792 -7.8409 -0.1626 H 0 0 0 0 0 0 7.3577 -8.6071 -2.7123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC00260900 > 13.8619 > 6.90113e-05 > 1 > ZINC00260900-190 $$$$ ZINC00261521 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4526 -3.7038 -0.1584 C 0 0 0 0 0 0 -4.6436 -2.2042 -0.1045 C 0 0 0 0 0 0 -5.8198 -1.6080 -0.5925 C 0 0 0 0 0 0 -5.9455 -0.2074 -0.5206 C 0 0 0 0 0 0 -4.8864 0.5463 0.0215 C 0 0 0 0 0 0 -3.7634 -0.1546 0.5056 C 0 0 0 0 0 0 -3.6304 -1.4947 0.4288 N 0 0 0 0 0 0 -4.9941 2.0380 0.1234 C 0 0 0 0 0 0 -6.0915 2.5767 0.2584 O 0 0 0 0 0 0 -3.8455 2.7167 -0.0263 N 0 0 0 0 0 0 -3.7440 4.0692 0.0253 N 0 0 0 0 0 0 -2.6108 4.6418 -0.2000 C 0 0 0 0 0 0 -1.3721 3.9774 -0.6487 C 0 0 0 0 0 0 -1.3658 3.0500 -1.7148 C 0 0 0 0 0 0 -0.1653 2.4360 -2.1222 C 0 0 0 0 0 0 1.0566 2.7482 -1.4757 C 0 0 0 0 0 0 1.0463 3.6903 -0.4242 C 0 0 0 0 0 0 -0.1546 4.3017 -0.0182 C 0 0 0 0 0 0 2.7643 4.1768 0.5214 Br 0 0 0 0 0 0 2.2705 2.1902 -1.8140 O 0 0 0 0 0 0 2.3056 1.2237 -2.8535 C 0 0 0 0 0 0 -4.0425 -3.9944 -1.1253 H 0 0 0 0 0 0 -3.7660 -4.0371 0.6205 H 0 0 0 0 0 0 -5.4021 -4.2193 -0.0148 H 0 0 0 0 0 0 -6.6164 -2.2066 -1.0101 H 0 0 0 0 0 0 -6.8402 0.2788 -0.8834 H 0 0 0 0 0 0 -2.9318 0.3686 0.9552 H 0 0 0 0 0 0 -2.9817 2.2231 -0.1859 H 0 0 0 0 0 0 -2.5547 5.7187 -0.0357 H 0 0 0 0 0 0 -2.2824 2.8153 -2.2390 H 0 0 0 0 0 0 -0.2070 1.7331 -2.9402 H 0 0 0 0 0 0 -0.1297 5.0170 0.7912 H 0 0 0 0 0 0 1.6908 0.3553 -2.6129 H 0 0 0 0 0 0 1.9788 1.6478 -3.8039 H 0 0 0 0 0 0 3.3300 0.8749 -2.9844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00261521 > -7.73069 > 7.17502e-05 > 1 > ZINC00261521-191 $$$$ ZINC00263725 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1204 -6.8216 1.2174 C 0 0 0 0 0 0 1.3386 -6.4044 0.3791 C 0 0 0 0 0 0 1.2434 -7.0050 -1.0338 C 0 0 0 0 0 0 1.4873 -4.8693 0.3596 C 0 0 0 0 0 0 2.8174 -4.3780 -0.2364 C 0 0 0 0 0 0 2.9149 -2.9271 -0.1551 N 0 0 0 0 0 0 3.9671 -2.2200 -0.5921 C 0 0 0 0 0 0 4.9425 -2.7720 -1.0948 O 0 0 0 0 0 0 3.8072 -0.7769 -0.4082 C 0 0 0 0 0 0 2.6020 -0.1971 -0.6326 C 0 0 0 0 0 0 2.4012 1.2430 -0.5407 C 0 0 0 0 0 0 1.3167 1.7913 -0.6977 O 0 0 0 0 0 0 3.4964 1.9682 -0.2607 N 0 0 0 0 0 0 3.3636 2.9656 -0.2085 H 0 0 0 0 0 0 4.7875 1.4475 -0.0061 C 0 0 0 0 0 0 4.9963 0.0490 -0.0567 C 0 0 0 0 0 0 6.2864 -0.4491 0.2576 C 0 0 0 0 0 0 7.3371 0.4305 0.5806 C 0 0 0 0 0 0 7.1161 1.8189 0.6043 C 0 0 0 0 0 0 5.8383 2.3305 0.3147 C 0 0 0 0 0 0 9.1664 -0.3008 1.0203 Br 0 0 0 0 0 0 -0.8070 -6.4345 0.7937 H 0 0 0 0 0 0 0.0316 -7.9073 1.2714 H 0 0 0 0 0 0 0.1976 -6.4524 2.2407 H 0 0 0 0 0 0 2.2222 -6.8245 0.8628 H 0 0 0 0 0 0 2.1469 -6.8213 -1.6150 H 0 0 0 0 0 0 1.1100 -8.0866 -0.9916 H 0 0 0 0 0 0 0.4002 -6.5909 -1.5879 H 0 0 0 0 0 0 1.4116 -4.4986 1.3831 H 0 0 0 0 0 0 0.6512 -4.4287 -0.1858 H 0 0 0 0 0 0 2.9074 -4.6762 -1.2820 H 0 0 0 0 0 0 3.6593 -4.8254 0.2953 H 0 0 0 0 0 0 2.1532 -2.4219 0.2684 H 0 0 0 0 0 0 1.7490 -0.7858 -0.9365 H 0 0 0 0 0 0 6.5029 -1.5064 0.2587 H 0 0 0 0 0 0 7.9279 2.4864 0.8536 H 0 0 0 0 0 0 5.6740 3.3977 0.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00263725 > -16.921 > 0.00010825 > 1 > ZINC00263725-192 $$$$ ZINC00264680 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.5175 -4.0706 1.1329 C 0 0 0 0 0 0 -1.2234 -3.0898 2.0875 C 0 0 0 0 0 0 -1.1398 -3.6042 3.5365 C 0 0 0 0 0 0 -2.7092 -3.0036 1.6862 C 0 0 0 0 0 0 -0.5688 -1.7229 1.9920 C 0 0 0 0 0 0 -1.1528 -0.4772 1.6054 C 0 0 0 0 0 0 -0.1143 0.4016 1.6963 C 0 0 0 0 0 0 0.9957 -0.2853 2.1258 N 0 0 0 0 0 0 1.8980 0.1066 2.3528 H 0 0 0 0 0 0 0.7227 -1.5932 2.3008 N 0 0 0 0 0 0 -0.1887 1.8459 1.3826 C 0 0 0 0 0 0 -1.2680 2.4366 1.3710 O 0 0 0 0 0 0 0.9752 2.4245 1.0491 N 0 0 0 0 0 0 1.1237 3.7392 0.7395 N 0 0 0 0 0 0 2.2594 4.1792 0.3156 C 0 0 0 0 0 0 3.4452 3.3610 -0.0021 C 0 0 0 0 0 0 3.3538 2.1945 -0.7979 C 0 0 0 0 0 0 4.5059 1.4361 -1.0854 C 0 0 0 0 0 0 5.7584 1.8449 -0.5887 C 0 0 0 0 0 0 5.8590 3.0144 0.1876 C 0 0 0 0 0 0 4.7077 3.7716 0.4759 C 0 0 0 0 0 0 7.6553 3.6063 0.8919 Br 0 0 0 0 0 0 0.5351 -4.1869 1.3940 H 0 0 0 0 0 0 -0.9740 -5.0598 1.1643 H 0 0 0 0 0 0 -0.5591 -3.7154 0.1029 H 0 0 0 0 0 0 -1.6264 -2.9146 4.2269 H 0 0 0 0 0 0 -1.6166 -4.5782 3.6454 H 0 0 0 0 0 0 -0.1033 -3.7083 3.8596 H 0 0 0 0 0 0 -2.8246 -2.6464 0.6623 H 0 0 0 0 0 0 -3.1960 -3.9771 1.7490 H 0 0 0 0 0 0 -3.2577 -2.3223 2.3376 H 0 0 0 0 0 0 -2.1663 -0.2544 1.3059 H 0 0 0 0 0 0 1.8069 1.8618 0.9824 H 0 0 0 0 0 0 2.3613 5.2577 0.1869 H 0 0 0 0 0 0 2.4015 1.8848 -1.2077 H 0 0 0 0 0 0 4.4315 0.5462 -1.6947 H 0 0 0 0 0 0 6.6462 1.2690 -0.8081 H 0 0 0 0 0 0 4.8034 4.6662 1.0746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 M END > ZINC00264680 > 14.5618 > 6.80721e-05 > 1 > ZINC00264680-193 $$$$ ZINC00264698 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.8613 -4.3052 1.3043 C 0 0 0 0 0 0 -3.5922 -3.5657 -0.0194 C 0 0 0 0 0 0 -4.9074 -3.0083 -0.5946 C 0 0 0 0 0 0 -3.0066 -4.5723 -1.0293 C 0 0 0 0 0 0 -2.6160 -2.4275 0.2206 C 0 0 0 0 0 0 -1.3198 -2.2271 -0.3469 C 0 0 0 0 0 0 -0.9055 -1.0554 0.2140 C 0 0 0 0 0 0 -1.8889 -0.6143 1.0662 N 0 0 0 0 0 0 -1.8430 0.1895 1.6751 H 0 0 0 0 0 0 -2.9453 -1.4511 1.0682 N 0 0 0 0 0 0 0.3907 -0.3927 -0.0540 C 0 0 0 0 0 0 1.3420 -1.0297 -0.5051 O 0 0 0 0 0 0 0.4225 0.9323 0.1624 N 0 0 0 0 0 0 1.5273 1.7030 0.0083 N 0 0 0 0 0 0 1.3935 2.9708 0.1689 C 0 0 0 0 0 0 2.4998 3.9415 0.0269 C 0 0 0 0 0 0 2.1441 5.2647 -0.3338 C 0 0 0 0 0 0 3.1269 6.2568 -0.5072 C 0 0 0 0 0 0 4.4841 5.9470 -0.3179 C 0 0 0 0 0 0 4.8525 4.6428 0.0559 C 0 0 0 0 0 0 3.8778 3.6399 0.2360 C 0 0 0 0 0 0 4.4502 2.0905 0.7558 Cl 0 0 0 0 0 0 0.8444 5.6021 -0.5256 F 0 0 0 0 0 0 -4.3029 -3.6388 2.0463 H 0 0 0 0 0 0 -4.5464 -5.1414 1.1655 H 0 0 0 0 0 0 -2.9371 -4.6969 1.7302 H 0 0 0 0 0 0 -4.7323 -2.4723 -1.5278 H 0 0 0 0 0 0 -5.6265 -3.8024 -0.7948 H 0 0 0 0 0 0 -5.3761 -2.3085 0.0984 H 0 0 0 0 0 0 -2.0724 -5.0019 -0.6657 H 0 0 0 0 0 0 -3.6948 -5.3974 -1.2141 H 0 0 0 0 0 0 -2.8004 -4.0979 -1.9894 H 0 0 0 0 0 0 -0.7743 -2.8361 -1.0526 H 0 0 0 0 0 0 -0.4240 1.4109 0.4198 H 0 0 0 0 0 0 0.4080 3.3801 0.3978 H 0 0 0 0 0 0 2.8325 7.2576 -0.7888 H 0 0 0 0 0 0 5.2400 6.7078 -0.4518 H 0 0 0 0 0 0 5.8948 4.4053 0.2157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC00264698 > 19.2993 > 8.53084e-05 > 1 > ZINC00264698-194 $$$$ ZINC00264698 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.9295 -4.0550 1.4348 C 0 0 0 0 0 0 -3.5675 -3.6203 0.0027 C 0 0 0 0 0 0 -4.8577 -3.2681 -0.7604 C 0 0 0 0 0 0 -2.8931 -4.8092 -0.7087 C 0 0 0 0 0 0 -2.6481 -2.4295 0.0408 C 0 0 0 0 0 0 -1.3773 -2.2423 -0.4294 C 0 0 0 0 0 0 -1.0546 -0.8974 -0.0835 C 0 0 0 0 0 0 -2.0512 -0.2883 0.5561 N 0 0 0 0 0 0 -3.9048 -1.0599 1.0630 H 0 0 0 0 0 0 -3.0108 -1.2335 0.6229 N 0 0 0 0 0 0 0.2821 -0.3054 -0.4364 C 0 0 0 0 0 0 1.1462 -0.9473 -1.0366 O 0 0 0 0 0 0 0.4106 0.9646 -0.0338 N 0 0 0 0 0 0 1.5100 1.7385 -0.2127 N 0 0 0 0 0 0 1.4519 2.9450 0.2248 C 0 0 0 0 0 0 2.5549 3.9228 0.1054 C 0 0 0 0 0 0 2.1955 5.2935 0.1241 C 0 0 0 0 0 0 3.1717 6.3000 0.0040 C 0 0 0 0 0 0 4.5271 5.9569 -0.1321 C 0 0 0 0 0 0 4.9021 4.6022 -0.1379 C 0 0 0 0 0 0 3.9350 3.5833 -0.0155 C 0 0 0 0 0 0 4.5305 1.9576 0.0203 Cl 0 0 0 0 0 0 0.8978 5.6670 0.2522 F 0 0 0 0 0 0 -4.4481 -3.2659 1.9795 H 0 0 0 0 0 0 -4.5787 -4.9312 1.4350 H 0 0 0 0 0 0 -3.0348 -4.3096 2.0048 H 0 0 0 0 0 0 -4.6355 -2.9526 -1.7808 H 0 0 0 0 0 0 -5.5327 -4.1224 -0.8211 H 0 0 0 0 0 0 -5.4039 -2.4556 -0.2808 H 0 0 0 0 0 0 -1.9770 -5.1098 -0.1983 H 0 0 0 0 0 0 -3.5474 -5.6806 -0.7444 H 0 0 0 0 0 0 -2.6274 -4.5585 -1.7365 H 0 0 0 0 0 0 -0.7486 -2.9505 -0.9490 H 0 0 0 0 0 0 -0.3871 1.3625 0.4432 H 0 0 0 0 0 0 0.5321 3.2970 0.6955 H 0 0 0 0 0 0 2.8725 7.3381 0.0151 H 0 0 0 0 0 0 5.2775 6.7290 -0.2252 H 0 0 0 0 0 0 5.9454 4.3354 -0.2295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 33 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 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 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC00264698 > 32.723 > 7.594e-05 > 1 > ZINC00264698-195 $$$$ ZINC00265166 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.9751 -2.2335 0.6121 C 0 0 0 0 0 0 -4.7487 -2.9378 0.7341 O 0 0 0 0 0 0 -3.5729 -2.2633 0.4774 C 0 0 0 0 0 0 -3.5133 -0.8918 0.1234 C 0 0 0 0 0 0 -2.2744 -0.2669 -0.1216 C 0 0 0 0 0 0 -1.0700 -0.9980 -0.0095 C 0 0 0 0 0 0 -1.1296 -2.3666 0.3247 C 0 0 0 0 0 0 -2.3658 -2.9922 0.5718 C 0 0 0 0 0 0 -2.3881 -4.6669 0.9932 Cl 0 0 0 0 0 0 0.2595 -0.3581 -0.2837 C 0 0 0 0 0 0 1.1675 -1.0103 -0.7933 O 0 0 0 0 0 0 0.3674 0.9086 0.1516 N 0 0 0 0 0 0 1.4588 1.8119 0.0379 C 0 0 0 0 0 0 1.4543 2.9431 0.8804 C 0 0 0 0 0 0 2.4925 3.8929 0.8130 C 0 0 0 0 0 0 3.5551 3.7335 -0.1078 C 0 0 0 0 0 0 3.5509 2.6055 -0.9582 C 0 0 0 0 0 0 2.5141 1.6545 -0.8915 C 0 0 0 0 0 0 4.6720 4.7187 -0.2064 C 0 0 0 0 0 0 5.6046 4.6135 -1.0045 O 0 0 0 0 0 0 4.5555 5.7363 0.6663 O 0 0 0 0 0 0 5.5485 6.7466 0.6866 C 0 0 0 0 0 0 -6.0302 -1.4030 1.3170 H 0 0 0 0 0 0 -6.1216 -1.8598 -0.4022 H 0 0 0 0 0 0 -6.8003 -2.9096 0.8356 H 0 0 0 0 0 0 -4.4082 -0.2968 0.0262 H 0 0 0 0 0 0 -2.2622 0.7738 -0.4127 H 0 0 0 0 0 0 -0.2188 -2.9449 0.3941 H 0 0 0 0 0 0 -0.4303 1.2408 0.6666 H 0 0 0 0 0 0 0.6579 3.0925 1.5948 H 0 0 0 0 0 0 2.4617 4.7442 1.4776 H 0 0 0 0 0 0 4.3494 2.4627 -1.6733 H 0 0 0 0 0 0 2.5499 0.8149 -1.5700 H 0 0 0 0 0 0 6.5268 6.3249 0.9214 H 0 0 0 0 0 0 5.6097 7.2506 -0.2789 H 0 0 0 0 0 0 5.3069 7.4907 1.4452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00265166 > 12.1437 > 5.69111e-05 > 1 > ZINC00265166-196 $$$$ ZINC00265784 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.4174 -2.5820 -1.1629 C 0 0 0 0 0 0 7.3838 -1.6187 -1.0229 O 0 0 0 0 0 0 6.0813 -2.0624 -0.9544 C 0 0 0 0 0 0 5.7022 -3.4248 -0.9981 C 0 0 0 0 0 0 4.3453 -3.7904 -0.9231 C 0 0 0 0 0 0 3.3381 -2.8029 -0.8017 C 0 0 0 0 0 0 3.7115 -1.4423 -0.7549 C 0 0 0 0 0 0 5.0784 -1.0814 -0.8333 C 0 0 0 0 0 0 2.6396 -0.5183 -0.6353 N 0 0 0 0 0 0 2.6469 0.8171 -0.5071 C 0 0 0 0 0 0 3.6462 1.5293 -0.4858 O 0 0 0 0 0 0 1.2825 1.4321 -0.3882 C 0 0 0 0 0 0 0.3625 0.9080 0.5514 C 0 0 0 0 0 0 -0.8963 1.5120 0.7333 C 0 0 0 0 0 0 -1.2436 2.6511 -0.0142 C 0 0 0 0 0 0 -0.3370 3.1800 -0.9489 C 0 0 0 0 0 0 0.9231 2.5761 -1.1526 C 0 0 0 0 0 0 1.8108 3.1402 -2.1823 N 0 3 0 0 0 0 2.0172 4.3481 -2.1474 O 0 0 0 0 0 0 2.2138 2.3889 -3.0645 O 0 5 0 0 0 0 -2.7822 3.3949 0.2128 Cl 0 0 0 0 0 0 1.9878 -3.0845 -0.7217 O 0 0 0 0 0 0 1.5801 -4.4433 -0.7968 C 0 0 0 0 0 0 8.4465 -3.2622 -0.3106 H 0 0 0 0 0 0 8.3045 -3.1573 -2.0827 H 0 0 0 0 0 0 9.3795 -2.0720 -1.2098 H 0 0 0 0 0 0 6.4351 -4.2113 -1.0900 H 0 0 0 0 0 0 4.1055 -4.8414 -0.9611 H 0 0 0 0 0 0 5.3937 -0.0498 -0.8071 H 0 0 0 0 0 0 1.7312 -0.9561 -0.6486 H 0 0 0 0 0 0 0.6279 0.0537 1.1587 H 0 0 0 0 0 0 -1.5927 1.1118 1.4566 H 0 0 0 0 0 0 -0.6097 4.0515 -1.5267 H 0 0 0 0 0 0 0.4932 -4.4972 -0.7345 H 0 0 0 0 0 0 1.8781 -4.8979 -1.7427 H 0 0 0 0 0 0 1.9861 -5.0279 0.0299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00265784 > -5.80227 > 9.52876e-05 > 1 > ZINC00265784-197 $$$$ ZINC00267905 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.4516 4.6967 -1.5741 C 0 0 0 0 0 0 0.5117 3.5993 -1.2130 C 0 0 0 0 0 0 -0.8124 3.5567 -0.8801 C 0 0 0 0 0 0 -1.1153 2.1890 -0.6337 C 0 0 0 0 0 0 0.0442 1.4924 -0.8298 C 0 0 0 0 0 0 1.0402 2.3459 -1.1945 O 0 0 0 0 0 0 0.3542 0.1002 -0.7297 C 0 0 0 0 0 0 1.4629 -0.5747 -0.3302 C 0 0 0 0 0 0 2.6319 0.0669 0.2836 C 0 0 0 0 0 0 2.7114 1.2411 0.6354 O 0 0 0 0 0 0 3.6941 -0.7135 0.4942 N 0 0 0 0 0 0 3.8145 -2.0421 0.2844 C 0 0 0 0 0 0 5.2983 -2.7306 0.6284 S 0 0 0 0 0 0 2.6843 -2.6764 -0.1820 N 0 0 0 0 0 0 1.5126 -2.0378 -0.4854 C 0 0 0 0 0 0 0.5343 -2.6728 -0.8956 O 0 0 0 0 0 0 2.7017 -4.0968 -0.3690 C 0 0 0 0 0 0 3.0672 -4.6470 -1.6178 C 0 0 0 0 0 0 3.0779 -6.0430 -1.8024 C 0 0 0 0 0 0 2.7193 -6.9108 -0.7410 C 0 0 0 0 0 0 2.3510 -6.3529 0.4990 C 0 0 0 0 0 0 2.3388 -4.9585 0.6897 C 0 0 0 0 0 0 2.7025 -8.2849 -0.8340 O 0 0 0 0 0 0 3.0827 -8.8777 -2.0670 C 0 0 0 0 0 0 1.7548 4.6166 -2.6179 H 0 0 0 0 0 0 0.9884 5.6723 -1.4280 H 0 0 0 0 0 0 2.3488 4.6521 -0.9563 H 0 0 0 0 0 0 -1.4793 4.4043 -0.8174 H 0 0 0 0 0 0 -2.0659 1.7666 -0.3425 H 0 0 0 0 0 0 -0.4463 -0.4945 -1.1467 H 0 0 0 0 0 0 4.5032 -0.2519 0.8797 H 0 0 0 0 0 0 3.3432 -4.0021 -2.4389 H 0 0 0 0 0 0 3.3655 -6.4231 -2.7702 H 0 0 0 0 0 0 2.0750 -7.0064 1.3133 H 0 0 0 0 0 0 2.0520 -4.5577 1.6506 H 0 0 0 0 0 0 4.1101 -8.6237 -2.3314 H 0 0 0 0 0 0 3.0244 -9.9624 -1.9775 H 0 0 0 0 0 0 2.4154 -8.5776 -2.8760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00267905 > -14.4034 > 8.62018e-05 > 1 > ZINC00267905-198 $$$$ ZINC00268377 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 4.3344 0.3441 -4.9608 C 0 0 0 0 0 0 3.8040 1.2749 -3.8675 C 0 0 0 0 0 0 2.4149 1.0470 -3.7050 O 0 0 0 0 0 0 1.7268 1.7748 -2.8073 C 0 0 0 0 0 0 2.2316 2.6251 -2.0721 O 0 0 0 0 0 0 0.2337 1.3905 -2.7367 C 0 0 1 0 0 0 0.2269 0.3112 -2.6265 H 0 0 0 0 0 0 -0.5659 1.9402 -1.5008 C 0 0 2 0 0 0 -1.5814 1.5540 -1.5966 H 0 0 0 0 0 0 -0.7338 3.4824 -1.4361 C 0 0 0 0 0 0 -0.9104 3.9819 -0.0029 C 0 0 2 0 0 0 -0.7407 5.0595 0.0056 H 0 0 0 0 0 0 0.1094 3.3709 0.8419 N 0 0 0 0 0 0 0.5310 2.0858 0.7635 C 0 0 0 0 0 0 1.5836 1.5012 1.9125 S 0 0 0 0 0 0 -0.0797 1.3559 -0.2249 N 0 0 0 0 0 0 -0.1678 -0.1066 -0.1355 C 0 0 0 0 0 0 -2.3197 3.7218 0.5568 C 0 0 0 0 0 0 -0.4395 1.6917 -4.0950 C 0 0 0 0 0 0 -0.8001 2.8419 -4.3544 O 0 0 0 0 0 0 -0.6942 0.5590 -5.0422 C 0 0 0 0 0 0 -0.0104 -0.6809 -4.9691 C 0 0 0 0 0 0 -0.2799 -1.7051 -5.8983 C 0 0 0 0 0 0 -1.2282 -1.5038 -6.9176 C 0 0 0 0 0 0 -1.9023 -0.2731 -7.0123 C 0 0 0 0 0 0 -1.6322 0.7512 -6.0842 C 0 0 0 0 0 0 3.8305 0.5281 -5.9101 H 0 0 0 0 0 0 5.4028 0.4962 -5.1139 H 0 0 0 0 0 0 4.1799 -0.7017 -4.6945 H 0 0 0 0 0 0 3.9803 2.3165 -4.1405 H 0 0 0 0 0 0 4.3235 1.0887 -2.9263 H 0 0 0 0 0 0 0.1377 3.9829 -1.8574 H 0 0 0 0 0 0 -1.5727 3.8056 -2.0542 H 0 0 0 0 0 0 0.5379 3.9338 1.5611 H 0 0 0 0 0 0 0.8021 -0.5619 -0.3405 H 0 0 0 0 0 0 -0.4844 -0.4171 0.8615 H 0 0 0 0 0 0 -0.8934 -0.5119 -0.8407 H 0 0 0 0 0 0 -2.5573 2.6578 0.5837 H 0 0 0 0 0 0 -2.4175 4.1080 1.5719 H 0 0 0 0 0 0 -3.0785 4.2129 -0.0533 H 0 0 0 0 0 0 0.7417 -0.8731 -4.2198 H 0 0 0 0 0 0 0.2474 -2.6461 -5.8330 H 0 0 0 0 0 0 -1.4328 -2.2894 -7.6309 H 0 0 0 0 0 0 -2.6252 -0.1116 -7.7991 H 0 0 0 0 0 0 -2.1565 1.6929 -6.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 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 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00268377 > 6_S_4_19_8_7 > 8_S_16_6_10_9 > 11_R_13_10_18_12 > 44.5139 > 9.92805e-05 > 1 > 6_S_4_19_8_7 > 8_S_16_6_10_9 > 11_R_13_10_18_12 > 6_S_4_19_8_7 > 8_S_16_6_10_9 > 11_R_13_10_18_12 > ZINC00268377-199 $$$$ ZINC00272219 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -8.3520 -6.0071 1.1638 C 0 0 0 0 0 0 -7.0586 -6.5686 1.3542 C 0 0 0 0 0 0 -6.1621 -5.5550 1.1603 C 0 0 0 0 0 0 -6.8222 -4.3962 0.8606 O 0 0 0 0 0 0 -8.1511 -4.6892 0.8671 C 0 0 0 0 0 0 -4.6687 -5.4904 1.2145 C 0 0 0 0 0 0 -4.1744 -4.1572 0.9281 N 0 0 0 0 0 0 -2.8724 -3.7393 0.8912 C 0 0 0 0 0 0 -2.7114 -2.4637 0.6026 N 0 0 0 0 0 0 -1.4385 -2.1239 0.5818 C 0 0 0 0 0 0 -0.3876 -2.8858 0.8085 N 0 0 0 0 0 0 -0.7219 -4.1385 1.0833 C 0 0 0 0 0 0 -1.9472 -4.6431 1.1434 N 0 0 0 0 0 0 0.5754 -5.2306 1.3957 Cl 0 0 0 0 0 0 -1.2127 -0.8009 0.2845 N 0 0 0 0 0 0 0.0616 -0.1123 0.1468 C 0 0 0 0 0 0 -0.1055 1.3980 0.3997 C 0 0 0 0 0 0 1.2327 2.1396 0.2528 C 0 0 0 0 0 0 1.8624 1.8861 -1.1262 C 0 0 0 0 0 0 2.0249 0.3808 -1.3902 C 0 0 0 0 0 0 0.6873 -0.3608 -1.2401 C 0 0 0 0 0 0 -9.3087 -6.5040 1.2349 H 0 0 0 0 0 0 -6.8117 -7.5905 1.6030 H 0 0 0 0 0 0 -8.8082 -3.8606 0.6442 H 0 0 0 0 0 0 -4.2385 -6.1895 0.4964 H 0 0 0 0 0 0 -4.3175 -5.7939 2.2014 H 0 0 0 0 0 0 -4.8727 -3.4562 0.7332 H 0 0 0 0 0 0 -2.0531 -0.2709 0.1212 H 0 0 0 0 0 0 0.7369 -0.5113 0.9063 H 0 0 0 0 0 0 -0.8282 1.8189 -0.3009 H 0 0 0 0 0 0 -0.5053 1.5687 1.4003 H 0 0 0 0 0 0 1.0838 3.2094 0.4033 H 0 0 0 0 0 0 1.9190 1.8109 1.0345 H 0 0 0 0 0 0 2.8315 2.3825 -1.1907 H 0 0 0 0 0 0 1.2372 2.3293 -1.9027 H 0 0 0 0 0 0 2.7516 -0.0375 -0.6923 H 0 0 0 0 0 0 2.4294 0.2187 -2.3898 H 0 0 0 0 0 0 0.8489 -1.4287 -1.3932 H 0 0 0 0 0 0 0.0018 -0.0360 -2.0241 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 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 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00272219 > -215.663 > 0.000115022 > 1 > ZINC00272219-200 $$$$ ZINC00279984 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.4689 -2.2136 0.6503 C 0 0 0 0 0 0 0.1523 -0.8237 1.2274 C 0 0 0 0 0 0 -0.1780 0.2380 0.1525 C 0 0 2 0 0 0 0.6368 0.2135 -0.5719 H 0 0 0 0 0 0 -0.2177 1.6648 0.7353 C 0 0 0 0 0 0 -0.1618 1.8423 1.9530 O 0 0 0 0 0 0 -0.3007 2.6539 -0.1648 N 0 0 0 0 0 0 -0.3333 4.0480 0.0275 C 0 0 0 0 0 0 -0.3500 4.7355 1.2727 C 0 0 0 0 0 0 -0.3820 6.0488 0.9002 C 0 0 0 0 0 0 -0.3827 6.1540 -0.4557 O 0 0 0 0 0 0 -0.3519 4.8675 -1.0062 N 0 0 0 0 0 0 -0.4146 7.3240 1.6678 C 0 0 0 0 0 0 -1.7354 -0.1913 -0.7032 S 0 0 0 0 0 0 -1.3539 0.2806 -2.3564 C 0 0 0 0 0 0 -0.5434 1.2980 -2.6746 N 0 0 0 0 0 0 -0.4823 1.4366 -4.0585 C 0 0 0 0 0 0 0.2566 2.4024 -4.7732 C 0 0 0 0 0 0 0.2423 2.4379 -6.1817 C 0 0 0 0 0 0 -0.5180 1.4973 -6.9025 C 0 0 0 0 0 0 -1.2682 0.5234 -6.2164 C 0 0 0 0 0 0 -1.2484 0.4985 -4.8095 C 0 0 0 0 0 0 -2.0891 -0.5879 -3.7084 S 0 0 0 0 0 0 -0.3864 -2.6338 0.1206 H 0 0 0 0 0 0 1.3077 -2.1728 -0.0448 H 0 0 0 0 0 0 0.7326 -2.9100 1.4466 H 0 0 0 0 0 0 1.0118 -0.4951 1.8143 H 0 0 0 0 0 0 -0.6775 -0.9014 1.9317 H 0 0 0 0 0 0 -0.3538 2.3535 -1.1334 H 0 0 0 0 0 0 -0.3418 4.3292 2.2732 H 0 0 0 0 0 0 -0.4098 7.1341 2.7409 H 0 0 0 0 0 0 0.4522 7.9393 1.4273 H 0 0 0 0 0 0 -1.3119 7.8939 1.4273 H 0 0 0 0 0 0 0.8344 3.1301 -4.2229 H 0 0 0 0 0 0 0.8137 3.1898 -6.7086 H 0 0 0 0 0 0 -0.5279 1.5278 -7.9844 H 0 0 0 0 0 0 -1.8591 -0.1993 -6.7605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 M END > ZINC00279984 > 3_R_14_5_2_4 > -33.7543 > 0.000111301 > 1 > 3_R_14_5_2_4 > 3_R_14_5_2_4 > ZINC00279984-201 $$$$ ZINC00284784 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.1667 1.0428 0.7419 C 0 0 0 0 0 0 -4.8109 0.5242 0.2870 C 0 0 0 0 0 0 -3.7569 1.4557 0.1537 C 0 0 0 0 0 0 -2.4625 1.0472 -0.2299 C 0 0 0 0 0 0 -2.2307 -0.3178 -0.5080 C 0 0 0 0 0 0 -3.2758 -1.2524 -0.3812 C 0 0 0 0 0 0 -4.5744 -0.8529 0.0105 C 0 0 0 0 0 0 -5.6274 -1.8870 0.1164 N 0 3 0 0 0 0 -5.2865 -3.0044 0.4921 O 0 0 0 0 0 0 -6.7769 -1.6006 -0.2007 O 0 5 0 0 0 0 -1.3695 2.0692 -0.3741 C 0 0 0 0 0 0 -1.6367 3.2196 -0.7135 O 0 0 0 0 0 0 -0.1492 1.6309 -0.0295 N 0 0 0 0 0 0 1.1122 2.2841 -0.0552 C 0 0 0 0 0 0 1.3202 3.6082 -0.5139 C 0 0 0 0 0 0 2.6114 4.1663 -0.5005 C 0 0 0 0 0 0 3.6996 3.4096 -0.0328 C 0 0 0 0 0 0 3.5009 2.0924 0.4213 C 0 0 0 0 0 0 2.2049 1.5188 0.4125 C 0 0 0 0 0 0 1.9298 0.2335 0.8368 O 0 0 0 0 0 0 3.0023 -0.5545 1.3342 C 0 0 0 0 0 0 2.8637 5.7785 -1.0585 Cl 0 0 0 0 0 0 -6.8731 1.0417 -0.0890 H 0 0 0 0 0 0 -6.5723 0.4250 1.5436 H 0 0 0 0 0 0 -6.0982 2.0637 1.1187 H 0 0 0 0 0 0 -3.9353 2.5042 0.3524 H 0 0 0 0 0 0 -1.2586 -0.6601 -0.8337 H 0 0 0 0 0 0 -3.0851 -2.2937 -0.5993 H 0 0 0 0 0 0 -0.1089 0.6815 0.3082 H 0 0 0 0 0 0 0.5114 4.2197 -0.8824 H 0 0 0 0 0 0 4.6892 3.8429 -0.0247 H 0 0 0 0 0 0 4.3621 1.5443 0.7701 H 0 0 0 0 0 0 3.7635 -0.7203 0.5705 H 0 0 0 0 0 0 3.4623 -0.0956 2.2105 H 0 0 0 0 0 0 2.6223 -1.5305 1.6361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00284784 > 21.2392 > 8.15966e-05 > 1 > ZINC00284784-202 $$$$ ZINC00286981 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4667 3.5227 -0.1371 C 0 0 0 0 0 0 0.2113 2.3688 -0.6290 C 0 0 0 0 0 0 1.2088 1.9163 0.2006 C 0 0 0 0 0 0 1.3259 2.9405 1.6234 S 0 0 0 0 0 0 0.0203 3.9503 1.0692 C 0 0 0 0 0 0 2.1088 0.7255 -0.0549 C 0 0 0 0 0 0 3.2841 1.1212 -0.9273 C 0 0 0 0 0 0 3.8673 0.3713 -1.9205 C 0 0 0 0 0 0 4.9743 1.0140 -2.5485 C 0 0 0 0 0 0 5.2291 2.2564 -2.0320 C 0 0 0 0 0 0 4.1029 2.6649 -0.7688 S 0 0 0 0 0 0 2.5896 0.0931 1.2780 C 0 0 0 0 0 0 1.8556 -0.7202 1.8492 O 0 0 0 0 0 0 3.7919 0.4603 1.7514 N 0 0 0 0 0 0 4.3174 -0.0307 2.9491 N 0 0 0 0 0 0 4.2443 0.9741 4.0232 C 0 0 0 0 0 0 4.7842 0.4369 5.3577 C 0 0 0 0 0 0 6.2131 -0.1034 5.1928 C 0 0 0 0 0 0 6.2555 -1.1436 4.0626 C 0 0 0 0 0 0 5.6767 -0.5633 2.7627 C 0 0 0 0 0 0 1.3589 -0.2885 -0.6917 O 0 0 0 0 0 0 -1.2761 3.9893 -0.6804 H 0 0 0 0 0 0 -0.0463 1.9036 -1.5701 H 0 0 0 0 0 0 -0.3054 4.7908 1.6657 H 0 0 0 0 0 0 3.5305 -0.6139 -2.2119 H 0 0 0 0 0 0 5.5319 0.5476 -3.3486 H 0 0 0 0 0 0 5.9955 2.9609 -2.3242 H 0 0 0 0 0 0 4.3419 1.1039 1.1999 H 0 0 0 0 0 0 4.8111 1.8583 3.7276 H 0 0 0 0 0 0 3.2060 1.2857 4.1496 H 0 0 0 0 0 0 4.1300 -0.3591 5.7165 H 0 0 0 0 0 0 4.7615 1.2215 6.1146 H 0 0 0 0 0 0 6.5595 -0.5463 6.1271 H 0 0 0 0 0 0 6.8936 0.7178 4.9640 H 0 0 0 0 0 0 5.6795 -2.0237 4.3527 H 0 0 0 0 0 0 7.2788 -1.4827 3.8995 H 0 0 0 0 0 0 5.6537 -1.3392 1.9956 H 0 0 0 0 0 0 6.3277 0.2321 2.3962 H 0 0 0 0 0 0 0.9313 -0.7298 0.0355 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 21 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 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00286981 > 34.057 > 5.65046e-05 > 1 > ZINC00286981-203 $$$$ ZINC00288678 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.6169 -2.7980 -0.0340 C 0 0 0 0 0 0 -7.3104 -3.2882 -0.2994 O 0 0 0 0 0 0 -6.2436 -2.4414 -0.0916 C 0 0 0 0 0 0 -6.3626 -1.1088 0.3684 C 0 0 0 0 0 0 -5.2166 -0.3143 0.5520 C 0 0 0 0 0 0 -3.9326 -0.8386 0.2747 C 0 0 0 0 0 0 -3.7977 -2.1689 -0.1774 C 0 0 0 0 0 0 -4.9608 -2.9576 -0.3585 C 0 0 0 0 0 0 -2.5136 -2.6196 -0.4191 O 0 0 0 0 0 0 -2.3466 -3.9605 -0.8582 C 0 0 0 0 0 0 -2.7213 -0.1178 0.4368 N 0 0 0 0 0 0 -2.5100 1.1819 0.6932 C 0 0 0 0 0 0 -3.3835 2.0282 0.8622 O 0 0 0 0 0 0 -1.0614 1.5691 0.7687 C 0 0 0 0 0 0 -0.1808 1.1755 -0.2674 C 0 0 0 0 0 0 1.1658 1.5867 -0.2563 C 0 0 0 0 0 0 1.6425 2.4032 0.7843 C 0 0 0 0 0 0 0.7762 2.8005 1.8173 C 0 0 0 0 0 0 -0.5730 2.3838 1.8271 C 0 0 0 0 0 0 -1.4213 2.7867 2.9607 N 0 3 0 0 0 0 -1.4324 3.9752 3.2611 O 0 0 0 0 0 0 -1.9933 1.9031 3.5909 O 0 5 0 0 0 0 3.2894 2.9126 0.7948 Cl 0 0 0 0 0 0 -8.7317 -2.5154 1.0133 H 0 0 0 0 0 0 -8.8589 -1.9441 -0.6682 H 0 0 0 0 0 0 -9.3448 -3.5813 -0.2450 H 0 0 0 0 0 0 -7.3223 -0.6686 0.5915 H 0 0 0 0 0 0 -5.3537 0.6932 0.9136 H 0 0 0 0 0 0 -4.9008 -3.9771 -0.7053 H 0 0 0 0 0 0 -2.8402 -4.1311 -1.8160 H 0 0 0 0 0 0 -1.2849 -4.1656 -0.9947 H 0 0 0 0 0 0 -2.7270 -4.6715 -0.1234 H 0 0 0 0 0 0 -1.8972 -0.6849 0.3083 H 0 0 0 0 0 0 -0.5400 0.5764 -1.0928 H 0 0 0 0 0 0 1.8325 1.2886 -1.0530 H 0 0 0 0 0 0 1.1476 3.4227 2.6189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00288678 > -7.72612 > 7.10413e-05 > 1 > ZINC00288678-204 $$$$ ZINC00290760 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.3245 -3.2481 4.2076 C 0 0 0 0 0 0 -7.2392 -1.7837 4.6810 C 0 0 0 0 0 0 -7.0469 -1.7820 6.2083 C 0 0 0 0 0 0 -8.5504 -1.0399 4.3596 C 0 0 0 0 0 0 -6.0896 -1.1044 4.0825 N 0 0 0 0 0 0 -5.7470 -0.8239 2.7745 C 0 0 0 0 0 0 -4.6022 -0.1788 2.6544 N 0 0 0 0 0 0 -4.3081 0.0714 1.3946 C 0 0 0 0 0 0 -4.9997 -0.2369 0.3171 N 0 0 0 0 0 0 -6.1218 -0.8821 0.6078 C 0 0 0 0 0 0 -6.5616 -1.2103 1.8133 N 0 0 0 0 0 0 -7.1139 -1.3406 -0.7256 Cl 0 0 0 0 0 0 -3.1216 0.7402 1.2095 N 0 0 0 0 0 0 -2.6061 1.2672 -0.0452 C 0 0 0 0 0 0 -1.2169 1.8780 0.0530 C 0 0 0 0 0 0 -0.1397 1.1610 0.6084 C 0 0 0 0 0 0 1.1273 1.7668 0.6503 C 0 0 0 0 0 0 1.2701 3.0621 0.1249 C 0 0 0 0 0 0 0.2503 3.7511 -0.4208 N 0 0 0 0 0 0 -0.9626 3.1667 -0.4591 C 0 0 0 0 0 0 -6.4026 -3.7921 4.4159 H 0 0 0 0 0 0 -8.1361 -3.7784 4.7072 H 0 0 0 0 0 0 -7.5138 -3.3213 3.1365 H 0 0 0 0 0 0 -6.9888 -0.7680 6.6063 H 0 0 0 0 0 0 -7.8774 -2.2778 6.7130 H 0 0 0 0 0 0 -6.1353 -2.3054 6.5006 H 0 0 0 0 0 0 -8.7750 -1.0493 3.2928 H 0 0 0 0 0 0 -9.4004 -1.5010 4.8640 H 0 0 0 0 0 0 -8.5092 0.0026 4.6771 H 0 0 0 0 0 0 -5.3999 -0.7652 4.7334 H 0 0 0 0 0 0 -2.6662 1.0166 2.0639 H 0 0 0 0 0 0 -3.3106 2.0091 -0.4248 H 0 0 0 0 0 0 -2.5802 0.4624 -0.7817 H 0 0 0 0 0 0 -0.2831 0.1627 0.9960 H 0 0 0 0 0 0 1.9765 1.2501 1.0720 H 0 0 0 0 0 0 2.2302 3.5567 0.1399 H 0 0 0 0 0 0 -1.7545 3.7472 -0.9093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 M END > ZINC00290760 > -215.254 > 7.31032e-05 > 1 > ZINC00290760-205 $$$$ ZINC00290771 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.0895 2.1811 -4.7567 C 0 0 0 0 0 0 -0.8647 2.4167 -3.4577 C 0 0 0 0 0 0 -0.1089 1.9193 -2.3675 O 0 0 0 0 0 0 -0.6050 2.0239 -1.1305 C 0 0 0 0 0 0 -1.6906 2.5262 -0.8285 O 0 0 0 0 0 0 0.3261 1.4433 -0.0733 C 0 0 0 0 0 0 -0.2487 1.5761 1.2530 N 0 0 0 0 0 0 0.2918 1.1726 2.4381 C 0 0 0 0 0 0 -0.4530 1.4176 3.4959 N 0 0 0 0 0 0 0.1220 1.0030 4.6077 C 0 0 0 0 0 0 1.2937 0.4135 4.7425 N 0 0 0 0 0 0 1.9146 0.2440 3.5840 C 0 0 0 0 0 0 1.4748 0.5978 2.3840 N 0 0 0 0 0 0 3.4581 -0.5224 3.6426 Cl 0 0 0 0 0 0 -0.6249 1.2479 5.7380 N 0 0 0 0 0 0 -0.4221 1.1319 7.0664 C 0 0 0 0 0 0 0.2828 0.0443 7.6306 C 0 0 0 0 0 0 0.4535 -0.0492 9.0255 C 0 0 0 0 0 0 -0.0850 0.9393 9.8705 C 0 0 0 0 0 0 -0.7971 2.0200 9.3172 C 0 0 0 0 0 0 -0.9675 2.1134 7.9221 C 0 0 0 0 0 0 -0.6485 2.5548 -5.6145 H 0 0 0 0 0 0 0.8734 2.6918 -4.7364 H 0 0 0 0 0 0 0.0959 1.1186 -4.9151 H 0 0 0 0 0 0 -1.8316 1.9126 -3.4994 H 0 0 0 0 0 0 -1.0558 3.4823 -3.3211 H 0 0 0 0 0 0 0.5105 0.3904 -0.2876 H 0 0 0 0 0 0 1.2858 1.9593 -0.1088 H 0 0 0 0 0 0 -1.1584 2.0157 1.2928 H 0 0 0 0 0 0 -1.4424 1.7833 5.4983 H 0 0 0 0 0 0 0.6984 -0.7290 7.0012 H 0 0 0 0 0 0 0.9982 -0.8823 9.4447 H 0 0 0 0 0 0 0.0467 0.8672 10.9407 H 0 0 0 0 0 0 -1.2134 2.7793 9.9629 H 0 0 0 0 0 0 -1.5161 2.9518 7.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00290771 > -231.097 > 0.00011092 > 1 > ZINC00290771-206 $$$$ ZINC00290781 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3181 0.5405 11.3173 C 0 0 0 0 0 0 0.1018 0.6959 9.8263 C 0 0 0 0 0 0 -0.6298 1.7911 9.3255 C 0 0 0 0 0 0 -0.8313 1.9334 7.9390 C 0 0 0 0 0 0 -0.2999 0.9877 7.0364 C 0 0 0 0 0 0 0.4224 -0.1151 7.5451 C 0 0 0 0 0 0 0.6247 -0.2584 8.9312 C 0 0 0 0 0 0 -0.5332 1.1509 5.7179 N 0 0 0 0 0 0 0.1863 0.9467 4.5621 C 0 0 0 0 0 0 -0.4167 1.3973 3.4793 N 0 0 0 0 0 0 0.3023 1.1904 2.3958 C 0 0 0 0 0 0 1.4846 0.6209 2.2930 N 0 0 0 0 0 0 1.9544 0.2275 3.4691 C 0 0 0 0 0 0 1.3619 0.3558 4.6476 N 0 0 0 0 0 0 3.5002 -0.5366 3.4635 Cl 0 0 0 0 0 0 -0.2680 1.6327 1.2389 N 0 0 0 0 0 0 0.2742 1.5466 -0.1049 C 0 0 0 0 0 0 -0.6838 2.1604 -1.1187 C 0 0 0 0 0 0 -1.7625 2.6492 -0.7734 O 0 0 0 0 0 0 -0.2195 2.0999 -2.3692 O 0 0 0 0 0 0 -1.0063 2.6333 -3.4194 C 0 0 0 0 0 0 -0.4877 -0.0493 11.7547 H 0 0 0 0 0 0 1.2633 0.0371 11.5227 H 0 0 0 0 0 0 0.3412 1.5121 11.8116 H 0 0 0 0 0 0 -1.0403 2.5272 10.0012 H 0 0 0 0 0 0 -1.3937 2.7822 7.5784 H 0 0 0 0 0 0 0.8273 -0.8631 6.8795 H 0 0 0 0 0 0 1.1824 -1.1066 9.3003 H 0 0 0 0 0 0 -1.3583 1.6906 5.5180 H 0 0 0 0 0 0 -1.1772 2.0682 1.3163 H 0 0 0 0 0 0 0.4553 0.5021 -0.3592 H 0 0 0 0 0 0 1.2318 2.0661 -0.1461 H 0 0 0 0 0 0 -1.9687 2.1234 -3.4817 H 0 0 0 0 0 0 -1.1866 3.6984 -3.2676 H 0 0 0 0 0 0 -0.4913 2.5070 -4.3715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00290781 > -233.425 > 4.53454e-05 > 1 > ZINC00290781-207 $$$$ ZINC00291952 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6846 4.0236 -0.0167 C 0 0 0 0 0 0 -2.3705 4.5480 -0.1425 O 0 0 0 0 0 0 -1.3024 3.6780 -0.0600 C 0 0 0 0 0 0 -1.4360 2.2786 0.1170 C 0 0 0 0 0 0 -0.2928 1.4460 0.1954 C 0 0 0 0 0 0 0.9987 2.0050 0.0882 C 0 0 0 0 0 0 1.1308 3.4022 -0.0896 C 0 0 0 0 0 0 -0.0065 4.2268 -0.1616 C 0 0 0 0 0 0 0.2081 5.9268 -0.3794 Cl 0 0 0 0 0 0 2.0674 1.1322 0.1629 O 0 0 0 0 0 0 3.3804 1.6698 0.0818 C 0 0 0 0 0 0 -0.3351 0.0367 0.3702 N 0 0 0 0 0 0 -1.3722 -0.7951 0.5528 C 0 0 0 0 0 0 -2.5414 -0.4465 0.7010 O 0 0 0 0 0 0 -0.9947 -2.2456 0.6696 C 0 0 0 0 0 0 0.0654 -2.7915 -0.0915 C 0 0 0 0 0 0 0.3923 -4.1582 0.0203 C 0 0 0 0 0 0 -0.3363 -5.0084 0.8844 C 0 0 0 0 0 0 -1.4051 -4.4613 1.6311 C 0 0 0 0 0 0 -1.7338 -3.0954 1.5205 C 0 0 0 0 0 0 0.0091 -6.4405 1.0001 N 0 3 0 0 0 0 -0.6549 -7.1377 1.7605 O 0 0 0 0 0 0 0.9468 -6.8650 0.3319 O 0 5 0 0 0 0 -4.4047 4.8386 -0.0890 H 0 0 0 0 0 0 -3.9098 3.3145 -0.8145 H 0 0 0 0 0 0 -3.8315 3.5400 0.9501 H 0 0 0 0 0 0 -2.4190 1.8461 0.1897 H 0 0 0 0 0 0 2.0963 3.8748 -0.1757 H 0 0 0 0 0 0 4.1067 0.8616 0.1676 H 0 0 0 0 0 0 3.5509 2.1645 -0.8755 H 0 0 0 0 0 0 3.5747 2.3736 0.8924 H 0 0 0 0 0 0 0.5738 -0.4006 0.3630 H 0 0 0 0 0 0 0.6289 -2.1745 -0.7771 H 0 0 0 0 0 0 1.2057 -4.5589 -0.5681 H 0 0 0 0 0 0 -1.9819 -5.0929 2.2919 H 0 0 0 0 0 0 -2.5601 -2.6958 2.0933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00291952 > 18.9275 > 5.9975e-05 > 1 > ZINC00291952-208 $$$$ ZINC00294259 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3871 -4.9235 -0.5193 C 0 0 0 0 0 0 -1.1089 -5.3634 -0.0829 O 0 0 0 0 0 0 -0.1078 -4.4269 0.0761 C 0 0 0 0 0 0 -0.2678 -3.0461 -0.1985 C 0 0 0 0 0 0 0.8054 -2.1409 -0.0099 C 0 0 0 0 0 0 2.0546 -2.6102 0.4495 C 0 0 0 0 0 0 2.2134 -3.9893 0.7222 C 0 0 0 0 0 0 1.1444 -4.8846 0.5378 C 0 0 0 0 0 0 1.3894 -6.5590 0.8846 Cl 0 0 0 0 0 0 3.0585 -1.6730 0.6021 O 0 0 0 0 0 0 4.3193 -2.1128 1.0885 C 0 0 0 0 0 0 0.7329 -0.7444 -0.2605 N 0 0 0 0 0 0 -0.2901 0.0236 -0.6659 C 0 0 0 0 0 0 -1.4476 -0.3602 -0.8166 O 0 0 0 0 0 0 0.0526 1.4749 -0.8439 C 0 0 0 0 0 0 1.3127 1.8734 -1.3478 C 0 0 0 0 0 0 1.6057 3.2390 -1.5238 C 0 0 0 0 0 0 0.6404 4.2142 -1.2071 C 0 0 0 0 0 0 -0.6316 3.8372 -0.7173 C 0 0 0 0 0 0 -0.9133 2.4619 -0.5449 C 0 0 0 0 0 0 -1.6464 4.8614 -0.3926 N 0 3 0 0 0 0 -1.3601 6.0396 -0.5824 O 0 0 0 0 0 0 -2.7254 4.4883 0.0560 O 0 5 0 0 0 0 -2.8238 -4.2078 0.1787 H 0 0 0 0 0 0 -2.3379 -4.4766 -1.5132 H 0 0 0 0 0 0 -3.0606 -5.7786 -0.5770 H 0 0 0 0 0 0 -1.2165 -2.6847 -0.5561 H 0 0 0 0 0 0 3.1485 -4.3943 1.0751 H 0 0 0 0 0 0 4.7783 -2.8352 0.4121 H 0 0 0 0 0 0 4.9937 -1.2599 1.1646 H 0 0 0 0 0 0 4.2325 -2.5527 2.0830 H 0 0 0 0 0 0 1.6016 -0.2576 -0.0992 H 0 0 0 0 0 0 2.0592 1.1391 -1.6168 H 0 0 0 0 0 0 2.5693 3.5409 -1.9093 H 0 0 0 0 0 0 0.8760 5.2595 -1.3484 H 0 0 0 0 0 0 -1.8844 2.1570 -0.1781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00294259 > 14.7121 > 0.000120224 > 1 > ZINC00294259-209 $$$$ ZINC00295665 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.8951 -4.3671 0.0547 C 0 0 0 0 0 0 -2.7306 -2.8548 0.0696 C 0 0 0 0 0 0 -1.4509 -2.3254 -0.2096 C 0 0 0 0 0 0 -1.2246 -0.9336 -0.2371 C 0 0 0 0 0 0 -2.3098 -0.0593 -0.0095 C 0 0 0 0 0 0 -3.5878 -0.5782 0.2729 C 0 0 0 0 0 0 -3.8181 -1.9723 0.3290 C 0 0 0 0 0 0 -5.1827 -2.4498 0.6438 N 0 3 0 0 0 0 -6.1256 -1.7749 0.2426 O 0 0 0 0 0 0 -5.3150 -3.4664 1.3171 O 0 5 0 0 0 0 0.1463 -0.4070 -0.5556 C 0 0 0 0 0 0 0.8909 -1.0264 -1.3117 O 0 0 0 0 0 0 0.4876 0.7055 0.1165 N 0 0 0 0 0 0 1.6848 1.4695 0.0405 C 0 0 0 0 0 0 1.9607 2.3515 1.1050 C 0 0 0 0 0 0 3.1183 3.1531 1.0915 C 0 0 0 0 0 0 4.0234 3.0953 0.0029 C 0 0 0 0 0 0 3.7385 2.2203 -1.0689 C 0 0 0 0 0 0 2.5812 1.4179 -1.0533 C 0 0 0 0 0 0 4.8064 2.1263 -2.4236 Cl 0 0 0 0 0 0 5.1741 3.8520 -0.0776 O 0 0 0 0 0 0 5.4910 4.7216 0.9987 C 0 0 0 0 0 0 -3.0107 -4.7488 1.0696 H 0 0 0 0 0 0 -3.7698 -4.6586 -0.5277 H 0 0 0 0 0 0 -2.0292 -4.8587 -0.3899 H 0 0 0 0 0 0 -0.6236 -2.9926 -0.4129 H 0 0 0 0 0 0 -2.1794 1.0120 -0.0644 H 0 0 0 0 0 0 -4.4095 0.1019 0.4482 H 0 0 0 0 0 0 -0.1911 1.0020 0.7981 H 0 0 0 0 0 0 1.2910 2.4185 1.9503 H 0 0 0 0 0 0 3.2894 3.8076 1.9317 H 0 0 0 0 0 0 2.4022 0.7741 -1.9012 H 0 0 0 0 0 0 4.7250 5.4866 1.1324 H 0 0 0 0 0 0 5.6220 4.1715 1.9314 H 0 0 0 0 0 0 6.4301 5.2312 0.7830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00295665 > 36.1478 > 0.000154733 > 1 > ZINC00295665-210 $$$$ ZINC00295845 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.0062 8.0552 -2.3039 C 0 0 0 0 0 0 6.2028 8.2585 -1.3627 C 0 0 0 0 0 0 6.2172 7.2799 -0.1752 C 0 0 2 0 0 0 5.2674 7.3887 0.3562 H 0 0 0 0 0 0 7.3531 7.6120 0.8049 C 0 0 0 0 0 0 6.3970 5.9317 -0.6794 N 0 0 0 0 0 0 5.8486 4.9724 -0.0486 C 0 0 0 0 0 0 5.9530 3.5155 -0.4726 C 0 0 1 0 0 0 6.5640 2.6920 0.6713 C 0 0 0 0 0 0 7.7462 2.8359 0.9759 O 0 0 0 0 0 0 5.8113 1.8238 1.3512 N 0 0 0 0 0 0 4.5337 1.5103 1.0995 C 0 0 0 0 0 0 3.9659 0.7210 1.8507 O 0 0 0 0 0 0 3.9278 2.0758 0.0181 N 0 0 0 0 0 0 4.5447 2.9746 -0.7991 C 0 0 0 0 0 0 4.0032 3.3840 -1.8310 O 0 0 0 0 0 0 2.5900 1.6815 -0.2897 C 0 0 0 0 0 0 1.5098 2.5488 -0.0044 C 0 0 0 0 0 0 0.1913 2.1595 -0.3099 C 0 0 0 0 0 0 -0.0563 0.9056 -0.8999 C 0 0 0 0 0 0 1.0151 0.0387 -1.1865 C 0 0 0 0 0 0 2.3357 0.4235 -0.8841 C 0 0 0 0 0 0 -1.6720 0.4318 -1.2714 Cl 0 0 0 0 0 0 5.0195 8.7859 -3.1125 H 0 0 0 0 0 0 5.0229 7.0634 -2.7575 H 0 0 0 0 0 0 4.0611 8.1628 -1.7717 H 0 0 0 0 0 0 6.1786 9.2822 -0.9871 H 0 0 0 0 0 0 7.1302 8.1669 -1.9304 H 0 0 0 0 0 0 8.3278 7.5324 0.3217 H 0 0 0 0 0 0 7.2565 8.6283 1.1875 H 0 0 0 0 0 0 7.3539 6.9398 1.6633 H 0 0 0 0 0 0 6.5866 3.4317 -1.3561 H 0 0 0 0 0 0 5.2559 5.1357 0.8570 H 0 0 0 0 0 0 6.2486 1.3468 2.1245 H 0 0 0 0 0 0 1.6847 3.5156 0.4442 H 0 0 0 0 0 0 -0.6334 2.8226 -0.0939 H 0 0 0 0 0 0 0.8212 -0.9226 -1.6391 H 0 0 0 0 0 0 3.1479 -0.2524 -1.1086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 7 33 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00295845 > 3_S_6_2_5_4 > -13.0429 > 9.09679e-05 > 1 > 3_S_6_2_5_4 > 8_S_15_9_7_32 > 3_S_6_2_5_4 > 8_S_15_9_7_32 > ZINC00295845-211 $$$$ ZINC00295845 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.6716 7.5301 -2.6379 C 0 0 0 0 0 0 7.7589 7.8708 -1.1423 C 0 0 0 0 0 0 6.4823 7.5271 -0.3547 C 0 0 2 0 0 0 5.6422 8.0510 -0.8165 H 0 0 0 0 0 0 6.5789 7.9844 1.1068 C 0 0 0 0 0 0 5.0482 5.5518 -0.7443 C 0 0 0 0 0 0 4.8253 4.0513 -0.8812 C 0 0 1 0 0 0 5.6103 3.2149 0.1464 C 0 0 0 0 0 0 6.7806 3.5211 0.3861 O 0 0 0 0 0 0 5.0338 2.1697 0.7390 N 0 0 0 0 0 0 3.7461 1.8058 0.6321 C 0 0 0 0 0 0 3.3790 0.7859 1.2039 O 0 0 0 0 0 0 2.9048 2.6070 -0.0837 N 0 0 0 0 0 0 3.3204 3.7130 -0.7569 C 0 0 0 0 0 0 2.5323 4.4939 -1.2990 O 0 0 0 0 0 0 1.5126 2.2850 -0.0987 C 0 0 0 0 0 0 0.7133 2.5157 1.0460 C 0 0 0 0 0 0 -0.6594 2.2016 1.0246 C 0 0 0 0 0 0 -1.2421 1.6578 -0.1354 C 0 0 0 0 0 0 -0.4517 1.4245 -1.2763 C 0 0 0 0 0 0 0.9218 1.7353 -1.2608 C 0 0 0 0 0 0 -2.9232 1.2792 -0.1591 Cl 0 0 0 0 0 0 8.5787 7.8468 -3.1554 H 0 0 0 0 0 0 7.5612 6.4596 -2.8119 H 0 0 0 0 0 0 6.8342 8.0401 -3.1159 H 0 0 0 0 0 0 7.9594 8.9398 -1.0470 H 0 0 0 0 0 0 8.6242 7.3695 -0.7048 H 0 0 0 0 0 0 7.4029 7.4981 1.6312 H 0 0 0 0 0 0 6.7470 9.0610 1.1681 H 0 0 0 0 0 0 5.6617 7.7728 1.6578 H 0 0 0 0 0 0 5.1371 3.7486 -1.8816 H 0 0 0 0 0 0 4.2165 6.2206 -0.9578 H 0 0 0 0 0 0 5.6037 1.5858 1.3356 H 0 0 0 0 0 0 1.1424 2.9249 1.9488 H 0 0 0 0 0 0 -1.2704 2.3731 1.8991 H 0 0 0 0 0 0 -0.9043 1.0044 -2.1629 H 0 0 0 0 0 0 1.5110 1.5469 -2.1463 H 0 0 0 0 0 0 6.1918 6.0812 -0.4264 N 0 3 0 0 0 0 6.9573 5.4454 -0.1709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 38 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 6 38 2 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00295845 > 3_S_38_2_5_4 > 0.591698 > 0.000125345 > 1 > 3_S_38_2_5_4 > 7_S_14_8_6_31 > 3_S_38_2_5_4 > 7_S_14_8_6_31 > ZINC00295845-212 $$$$ ZINC00296418 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.1932 5.9281 -1.4817 C 0 0 0 0 0 0 -0.4983 6.1917 -0.1193 O 0 0 0 0 0 0 -0.6045 5.1233 0.7510 C 0 0 0 0 0 0 -0.3994 3.7721 0.3749 C 0 0 0 0 0 0 -0.5196 2.7249 1.3226 C 0 0 0 0 0 0 -0.8467 3.0494 2.6564 C 0 0 0 0 0 0 -1.0523 4.3869 3.0388 C 0 0 0 0 0 0 -0.9357 5.4278 2.0888 C 0 0 0 0 0 0 -1.1220 6.8062 2.3784 N 0 0 0 0 0 0 -1.4754 7.4206 3.5177 C 0 0 0 0 0 0 -1.8101 6.8504 4.5531 O 0 0 0 0 0 0 -1.5370 8.9198 3.4248 C 0 0 0 0 0 0 -0.6165 9.6443 2.6319 C 0 0 0 0 0 0 -0.6811 11.0513 2.5718 C 0 0 0 0 0 0 -1.6570 11.7631 3.3076 C 0 0 0 0 0 0 -2.5646 11.0353 4.1112 C 0 0 0 0 0 0 -2.5014 9.6288 4.1729 C 0 0 0 0 0 0 -1.7230 13.2379 3.2418 N 0 3 0 0 0 0 -2.5852 13.8101 3.9008 O 0 0 0 0 0 0 -0.9139 13.8216 2.5272 O 0 5 0 0 0 0 -0.9982 1.8038 3.8436 Cl 0 0 0 0 0 0 -0.3325 1.3909 1.0216 O 0 0 0 0 0 0 -0.0120 1.0293 -0.3132 C 0 0 0 0 0 0 0.7822 5.4512 -1.5874 H 0 0 0 0 0 0 -0.9555 5.3024 -1.9481 H 0 0 0 0 0 0 -0.1597 6.8687 -2.0314 H 0 0 0 0 0 0 -0.1471 3.5362 -0.6446 H 0 0 0 0 0 0 -1.2973 4.5803 4.0714 H 0 0 0 0 0 0 -0.9661 7.4136 1.5887 H 0 0 0 0 0 0 0.1553 9.1329 2.0742 H 0 0 0 0 0 0 0.0298 11.5894 1.9608 H 0 0 0 0 0 0 -3.3139 11.5574 4.6894 H 0 0 0 0 0 0 -3.1984 9.0886 4.7998 H 0 0 0 0 0 0 0.0940 -0.0538 -0.3749 H 0 0 0 0 0 0 0.9338 1.4705 -0.6303 H 0 0 0 0 0 0 -0.8013 1.3222 -1.0068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00296418 > 20.3937 > 0.000111104 > 1 > ZINC00296418-213 $$$$ ZINC00298445 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 13.0899 -1.6715 5.5856 C 0 0 0 0 0 0 11.8492 -1.3737 4.9641 O 0 0 0 0 0 0 10.8162 -2.2828 5.0758 C 0 0 0 0 0 0 10.9270 -3.5061 5.7790 C 0 0 0 0 0 0 9.8334 -4.3842 5.8518 C 0 0 0 0 0 0 8.6197 -4.0552 5.2265 C 0 0 0 0 0 0 8.4777 -2.8435 4.5176 C 0 0 0 0 0 0 9.5905 -1.9557 4.4472 C 0 0 0 0 0 0 9.5212 -0.7643 3.7778 O 0 0 0 0 0 0 7.1608 -2.5888 3.8938 C 0 0 0 0 0 0 6.8966 -1.5312 3.2132 N 0 0 0 0 0 0 5.6525 -1.4107 2.6911 N 0 0 0 0 0 0 5.2376 -0.3487 1.9840 C 0 0 0 0 0 0 5.9274 0.6505 1.7888 O 0 0 0 0 0 0 3.8177 -0.4165 1.5029 C 0 0 0 0 0 0 3.2528 -1.6452 1.0555 C 0 0 0 0 0 0 1.9184 -1.7034 0.5906 C 0 0 0 0 0 0 1.1775 -0.5119 0.5763 C 0 0 0 0 0 0 1.7228 0.6842 0.9928 C 0 0 0 0 0 0 3.0442 0.7699 1.4574 C 0 0 0 0 0 0 0.8006 1.6715 0.8685 O 0 0 0 0 0 0 -0.3513 1.0583 0.3494 C 0 0 0 0 0 0 -0.1040 -0.3140 0.1770 O 0 0 0 0 0 0 9.9789 -5.8722 6.7111 Cl 0 0 0 0 0 0 13.5329 -2.5807 5.1772 H 0 0 0 0 0 0 13.7875 -0.8545 5.4013 H 0 0 0 0 0 0 12.9809 -1.7734 6.6661 H 0 0 0 0 0 0 11.8416 -3.7952 6.2724 H 0 0 0 0 0 0 7.7958 -4.7502 5.2996 H 0 0 0 0 0 0 8.6673 -0.6120 3.3874 H 0 0 0 0 0 0 6.3883 -3.3479 4.0295 H 0 0 0 0 0 0 5.0072 -2.1649 2.8645 H 0 0 0 0 0 0 3.8425 -2.5501 1.0482 H 0 0 0 0 0 0 1.4804 -2.6289 0.2470 H 0 0 0 0 0 0 3.4579 1.7180 1.7717 H 0 0 0 0 0 0 -0.6024 1.5085 -0.6118 H 0 0 0 0 0 0 -1.1831 1.1974 1.0410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00298445 > 27.8617 > 0.000116402 > 1 > ZINC00298445-214 $$$$ ZINC00299907 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1763 -5.7315 -5.8577 C 0 0 0 0 0 0 1.1683 -4.9228 -4.5770 C 0 0 0 0 0 0 2.1921 -3.9937 -4.3184 C 0 0 0 0 0 0 2.1789 -3.2462 -3.1266 C 0 0 0 0 0 0 1.1389 -3.4035 -2.1790 C 0 0 0 0 0 0 0.1104 -4.3528 -2.4393 C 0 0 0 0 0 0 0.1344 -5.0987 -3.6379 C 0 0 0 0 0 0 -1.0435 -4.5874 -1.4740 C 0 0 0 0 0 0 1.1931 -2.6056 -0.9172 C 0 0 0 0 0 0 0.8790 -3.0436 0.1908 O 0 0 0 0 0 0 1.6715 -1.1514 -1.0412 C 0 0 0 0 0 0 0.8340 -0.1021 -0.2712 C 0 0 1 0 0 0 1.2183 1.3042 -0.6720 C 0 0 0 0 0 0 2.4617 1.9424 -0.5187 C 0 0 0 0 0 0 2.5837 3.2758 -0.9698 C 0 0 0 0 0 0 1.4789 3.9445 -1.5537 C 0 0 0 0 0 0 0.2310 3.2950 -1.6927 C 0 0 0 0 0 0 0.1378 1.9692 -1.2373 C 0 0 0 0 0 0 -0.9672 1.1193 -1.2416 N 0 0 0 0 0 0 -0.6558 -0.0626 -0.7005 C 0 0 0 0 0 0 -1.4454 -0.9868 -0.5285 O 0 0 0 0 0 0 4.0915 4.0962 -0.8109 Cl 0 0 0 0 0 0 0.9358 -0.2745 1.1293 O 0 0 0 0 0 0 0.5612 -5.2438 -6.6142 H 0 0 0 0 0 0 2.1881 -5.8345 -6.2507 H 0 0 0 0 0 0 0.7802 -6.7327 -5.6853 H 0 0 0 0 0 0 2.9953 -3.8562 -5.0282 H 0 0 0 0 0 0 2.9917 -2.5580 -2.9451 H 0 0 0 0 0 0 -0.6488 -5.8152 -3.8409 H 0 0 0 0 0 0 -1.5189 -3.6461 -1.1964 H 0 0 0 0 0 0 -1.8117 -5.2234 -1.9138 H 0 0 0 0 0 0 -0.6880 -5.0755 -0.5660 H 0 0 0 0 0 0 1.6514 -0.8829 -2.0970 H 0 0 0 0 0 0 2.7127 -1.1014 -0.7260 H 0 0 0 0 0 0 3.2943 1.4294 -0.0605 H 0 0 0 0 0 0 1.5932 4.9647 -1.8897 H 0 0 0 0 0 0 -0.6149 3.8062 -2.1287 H 0 0 0 0 0 0 -1.8863 1.3817 -1.5587 H 0 0 0 0 0 0 0.5236 -1.1092 1.3265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC00299907 > 12_R_23_20_13_11 > 19.6215 > 8.96598e-05 > 1 > 12_R_23_20_13_11 > 12_R_23_20_13_11 > ZINC00299907-215 $$$$ ZINC00299911 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0630 -0.9038 -1.2406 C 0 0 0 0 0 0 2.0316 -0.0503 -0.5320 C 0 0 0 0 0 0 1.0059 -0.6535 0.2180 C 0 0 0 0 0 0 0.0515 0.1451 0.8741 C 0 0 0 0 0 0 0.0963 1.5572 0.7834 C 0 0 0 0 0 0 1.1424 2.1643 0.0324 C 0 0 0 0 0 0 2.0958 1.3531 -0.6207 C 0 0 0 0 0 0 1.2671 3.6746 -0.1152 C 0 0 0 0 0 0 -0.9250 2.3553 1.5261 C 0 0 0 0 0 0 -0.6821 3.4092 2.1165 O 0 0 0 0 0 0 -2.3584 1.8039 1.5341 C 0 0 0 0 0 0 -3.4763 2.8384 1.2596 C 0 0 2 0 0 0 -4.8049 2.1567 1.0229 C 0 0 0 0 0 0 -5.5401 1.3532 1.9122 C 0 0 0 0 0 0 -6.7708 0.8225 1.4651 C 0 0 0 0 0 0 -7.2454 1.1010 0.1591 C 0 0 0 0 0 0 -6.5016 1.9189 -0.7219 C 0 0 0 0 0 0 -5.2810 2.4323 -0.2525 C 0 0 0 0 0 0 -4.3752 3.2671 -0.9051 N 0 0 0 0 0 0 -3.3380 3.5506 -0.1111 C 0 0 0 0 0 0 -2.4129 4.3023 -0.4049 O 0 0 0 0 0 0 -7.7027 -0.1756 2.5175 Cl 0 0 0 0 0 0 -3.5755 3.7923 2.2996 O 0 0 0 0 0 0 2.7662 -1.0698 -2.2763 H 0 0 0 0 0 0 4.0380 -0.4156 -1.2361 H 0 0 0 0 0 0 3.1715 -1.8735 -0.7539 H 0 0 0 0 0 0 0.9515 -1.7297 0.3000 H 0 0 0 0 0 0 -0.7099 -0.3464 1.4623 H 0 0 0 0 0 0 2.8870 1.8115 -1.1969 H 0 0 0 0 0 0 1.5529 4.1284 0.8342 H 0 0 0 0 0 0 2.0226 3.9447 -0.8531 H 0 0 0 0 0 0 0.3235 4.1154 -0.4383 H 0 0 0 0 0 0 -2.4231 1.0330 0.7668 H 0 0 0 0 0 0 -2.5340 1.3098 2.4887 H 0 0 0 0 0 0 -5.1768 1.1572 2.9103 H 0 0 0 0 0 0 -8.1901 0.6871 -0.1617 H 0 0 0 0 0 0 -6.8664 2.1402 -1.7144 H 0 0 0 0 0 0 -4.5135 3.6472 -1.8274 H 0 0 0 0 0 0 -2.7673 4.2943 2.2798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC00299911 > 12_S_23_20_13_11 > 19.6215 > 7.83346e-05 > 1 > 12_S_23_20_13_11 > 12_S_23_20_13_11 > ZINC00299911-216 $$$$ ZINC00299917 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.2564 -1.5045 5.7054 C 0 0 0 0 0 0 4.5221 -1.0374 4.4656 C 0 0 0 0 0 0 4.9530 -1.4595 3.1972 C 0 0 0 0 0 0 4.2832 -1.0373 2.0302 C 0 0 0 0 0 0 3.1459 -0.1842 2.1298 C 0 0 0 0 0 0 2.7346 0.2674 3.4193 C 0 0 0 0 0 0 3.4183 -0.1741 4.5714 C 0 0 0 0 0 0 1.5860 1.2474 3.6243 C 0 0 0 0 0 0 2.4310 0.2653 0.8951 C 0 0 0 0 0 0 2.9730 0.8732 -0.0292 O 0 0 0 0 0 0 0.9331 -0.0610 0.8232 C 0 0 0 0 0 0 0.3814 -0.4762 -0.5610 C 0 0 2 0 0 0 -1.0313 -1.0016 -0.4417 C 0 0 0 0 0 0 -2.1787 -0.3176 -0.0031 C 0 0 0 0 0 0 -3.4030 -1.0222 0.0219 C 0 0 0 0 0 0 -3.4649 -2.3769 -0.3898 C 0 0 0 0 0 0 -2.3059 -3.0504 -0.8387 C 0 0 0 0 0 0 -1.1017 -2.3267 -0.8515 C 0 0 0 0 0 0 0.1642 -2.7432 -1.2601 N 0 0 0 0 0 0 1.0478 -1.7467 -1.1469 C 0 0 0 0 0 0 2.2187 -1.8026 -1.5097 O 0 0 0 0 0 0 -4.8346 -0.2272 0.5609 Cl 0 0 0 0 0 0 0.4510 0.5859 -1.4924 O 0 0 0 0 0 0 4.8095 -1.5445 0.6937 C 0 0 0 0 0 0 6.3150 -1.2531 5.6349 H 0 0 0 0 0 0 4.8573 -1.0385 6.6067 H 0 0 0 0 0 0 5.1659 -2.5857 5.8123 H 0 0 0 0 0 0 5.8088 -2.1153 3.1221 H 0 0 0 0 0 0 3.1012 0.1628 5.5480 H 0 0 0 0 0 0 0.6254 0.7385 3.5454 H 0 0 0 0 0 0 1.6338 1.7044 4.6133 H 0 0 0 0 0 0 1.6204 2.0618 2.8998 H 0 0 0 0 0 0 0.3764 0.8024 1.1830 H 0 0 0 0 0 0 0.7471 -0.8692 1.5307 H 0 0 0 0 0 0 -2.1244 0.7187 0.2965 H 0 0 0 0 0 0 -4.4117 -2.8964 -0.3653 H 0 0 0 0 0 0 -2.3529 -4.0800 -1.1623 H 0 0 0 0 0 0 0.3652 -3.6465 -1.6574 H 0 0 0 0 0 0 1.3769 0.7344 -1.6552 H 0 0 0 0 0 0 5.0239 -0.7210 0.0121 H 0 0 0 0 0 0 5.7351 -2.1071 0.8163 H 0 0 0 0 0 0 4.0851 -2.2082 0.2241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00299917 > 12_S_23_20_13_11 > 25.4379 > 0.000130101 > 1 > 12_S_23_20_13_11 > 12_S_23_20_13_11 > ZINC00299917-217 $$$$ ZINC00304089 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5666 -5.7031 -1.1674 C 0 0 0 0 0 0 3.7926 -6.1712 -0.6234 O 0 0 0 0 0 0 4.8252 -5.2704 -0.4619 C 0 0 0 0 0 0 4.6782 -3.8707 -0.6186 C 0 0 0 0 0 0 5.7801 -3.0034 -0.4434 C 0 0 0 0 0 0 7.0471 -3.5235 -0.1047 C 0 0 0 0 0 0 7.1926 -4.9212 0.0610 C 0 0 0 0 0 0 6.0935 -5.7822 -0.1138 C 0 0 0 0 0 0 6.3205 -7.4807 0.1010 Cl 0 0 0 0 0 0 8.0768 -2.6156 0.0504 O 0 0 0 0 0 0 9.3755 -3.1150 0.3373 C 0 0 0 0 0 0 5.6838 -1.6683 -0.5788 N 0 0 0 0 0 0 4.4172 -0.6905 -1.2076 S 0 0 0 0 0 0 3.8273 -1.4455 -2.3216 O 0 0 0 0 0 0 5.0283 0.6284 -1.4166 O 0 0 0 0 0 0 3.2347 -0.5984 0.1964 C 0 0 0 0 0 0 1.9247 0.0358 -0.2349 C 0 0 0 0 0 0 0.7885 -0.7672 -0.4750 C 0 0 0 0 0 0 -0.4268 -0.1729 -0.8662 C 0 0 0 0 0 0 -0.5126 1.2242 -1.0185 C 0 0 0 0 0 0 0.6190 2.0277 -0.7812 C 0 0 0 0 0 0 1.8349 1.4358 -0.3895 C 0 0 0 0 0 0 1.8973 -6.5489 -1.3240 H 0 0 0 0 0 0 2.0676 -5.0111 -0.4879 H 0 0 0 0 0 0 2.7150 -5.2179 -2.1335 H 0 0 0 0 0 0 3.7196 -3.4568 -0.8833 H 0 0 0 0 0 0 8.1397 -5.3651 0.3235 H 0 0 0 0 0 0 9.7302 -3.7820 -0.4499 H 0 0 0 0 0 0 10.0755 -2.2819 0.4017 H 0 0 0 0 0 0 9.3994 -3.6390 1.2937 H 0 0 0 0 0 0 6.5785 -1.2005 -0.5333 H 0 0 0 0 0 0 3.7023 -0.0176 0.9886 H 0 0 0 0 0 0 3.0688 -1.6059 0.5676 H 0 0 0 0 0 0 0.8388 -1.8413 -0.3704 H 0 0 0 0 0 0 -1.2937 -0.7895 -1.0543 H 0 0 0 0 0 0 -1.4441 1.6791 -1.3226 H 0 0 0 0 0 0 0.5562 3.0991 -0.9049 H 0 0 0 0 0 0 2.6992 2.0633 -0.2208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00304089 > -20.6025 > 0.000146957 > 1 > ZINC00304089-218 $$$$ ZINC00305200 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.1145 3.2097 -0.9134 C 0 0 0 0 0 0 0.9923 1.7221 -0.6523 C 0 0 0 0 0 0 0.2339 1.2568 0.4415 C 0 0 0 0 0 0 0.1144 -0.1266 0.6917 C 0 0 0 0 0 0 0.7489 -1.0508 -0.1705 C 0 0 0 0 0 0 1.5164 -0.5834 -1.2580 C 0 0 0 0 0 0 1.6348 0.7975 -1.5006 C 0 0 0 0 0 0 2.4438 -1.9008 -2.4783 Br 0 0 0 0 0 0 0.6477 -2.4009 0.0425 O 0 0 0 0 0 0 -0.5486 -2.9787 -0.4764 C 0 0 0 0 0 0 -0.2807 -4.4288 -0.8854 C 0 0 0 0 0 0 -1.2096 -5.2324 -0.9178 O 0 0 0 0 0 0 0.9881 -4.7215 -1.2120 N 0 0 0 0 0 0 1.5483 -5.9500 -1.6586 C 0 0 0 0 0 0 0.8993 -7.2033 -1.5725 C 0 0 0 0 0 0 1.5728 -8.3441 -2.0415 C 0 0 0 0 0 0 2.8634 -8.1960 -2.5743 C 0 0 0 0 0 0 3.4939 -7.0099 -2.6540 N 0 0 0 0 0 0 2.8460 -5.9189 -2.2053 C 0 0 0 0 0 0 -0.6878 -0.6036 1.8879 C 0 0 0 0 0 0 1.1319 3.7680 0.0232 H 0 0 0 0 0 0 2.0316 3.4393 -1.4568 H 0 0 0 0 0 0 0.2683 3.5592 -1.5056 H 0 0 0 0 0 0 -0.2553 1.9656 1.0950 H 0 0 0 0 0 0 2.2214 1.1381 -2.3410 H 0 0 0 0 0 0 -1.3317 -2.9549 0.2818 H 0 0 0 0 0 0 -0.9173 -2.4390 -1.3510 H 0 0 0 0 0 0 1.6142 -3.9272 -1.1705 H 0 0 0 0 0 0 -0.0866 -7.3210 -1.1512 H 0 0 0 0 0 0 1.1076 -9.3170 -1.9919 H 0 0 0 0 0 0 3.4062 -9.0543 -2.9422 H 0 0 0 0 0 0 3.3850 -4.9860 -2.2859 H 0 0 0 0 0 0 -1.7090 -0.8394 1.5886 H 0 0 0 0 0 0 -0.2411 -1.4969 2.3257 H 0 0 0 0 0 0 -0.7270 0.1611 2.6640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00305200 > -21.3994 > 0.000108091 > 1 > ZINC00305200-219 $$$$ ZINC00306308 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 13.4906 -3.1533 3.6544 C 0 0 0 0 0 0 12.1076 -2.8369 3.6004 O 0 0 0 0 0 0 11.5996 -2.3315 2.4237 C 0 0 0 0 0 0 12.3501 -2.1754 1.2342 C 0 0 0 0 0 0 11.7431 -1.6727 0.0676 C 0 0 0 0 0 0 10.3762 -1.3026 0.0670 C 0 0 0 0 0 0 9.6347 -1.4233 1.2621 C 0 0 0 0 0 0 10.2415 -1.9608 2.4207 C 0 0 0 0 0 0 8.2574 -1.0763 1.1975 N 0 0 0 0 0 0 7.4902 -0.3823 2.0775 C 0 0 0 0 0 0 7.9842 0.3366 3.5044 S 0 0 0 0 0 0 6.2278 -0.3259 1.5875 N 0 0 0 0 0 0 5.1146 0.3671 2.2269 C 0 0 0 0 0 0 3.8225 0.1289 1.4723 C 0 0 0 0 0 0 3.3247 -1.1924 1.3213 C 0 0 0 0 0 0 2.1258 -1.4356 0.6126 C 0 0 0 0 0 0 1.4523 -0.3309 0.0685 C 0 0 0 0 0 0 1.9326 0.9540 0.2143 C 0 0 0 0 0 0 3.1200 1.2233 0.9134 C 0 0 0 0 0 0 1.0956 1.8251 -0.4035 O 0 0 0 0 0 0 0.0593 1.0448 -0.9424 C 0 0 0 0 0 0 0.2982 -0.3071 -0.6447 O 0 0 0 0 0 0 9.7062 -0.8310 -1.0447 O 0 0 0 0 0 0 10.4541 -0.5956 -2.2288 C 0 0 0 0 0 0 13.7397 -3.5048 4.6556 H 0 0 0 0 0 0 13.7447 -3.9492 2.9532 H 0 0 0 0 0 0 14.1085 -2.2780 3.4493 H 0 0 0 0 0 0 13.3933 -2.4467 1.1865 H 0 0 0 0 0 0 12.3512 -1.5882 -0.8191 H 0 0 0 0 0 0 9.6682 -2.0958 3.3258 H 0 0 0 0 0 0 7.8664 -1.2244 0.2813 H 0 0 0 0 0 0 6.0147 -0.7872 0.7183 H 0 0 0 0 0 0 5.3286 1.4360 2.2798 H 0 0 0 0 0 0 4.9902 0.0120 3.2515 H 0 0 0 0 0 0 3.8605 -2.0237 1.7572 H 0 0 0 0 0 0 1.7353 -2.4354 0.4940 H 0 0 0 0 0 0 3.4780 2.2374 1.0142 H 0 0 0 0 0 0 0.0228 1.1810 -2.0238 H 0 0 0 0 0 0 -0.8928 1.3519 -0.5079 H 0 0 0 0 0 0 11.2567 0.1234 -2.0581 H 0 0 0 0 0 0 10.8746 -1.5207 -2.6252 H 0 0 0 0 0 0 9.7973 -0.1794 -2.9926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00306308 > 11.253 > 7.7911e-05 > 1 > ZINC00306308-220 $$$$ ZINC00307143 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.3857 6.1728 0.8186 C 0 0 0 0 0 0 4.4437 5.0120 -0.1683 C 0 0 0 0 0 0 5.3536 4.9856 -0.9949 O 0 0 0 0 0 0 3.3851 3.9649 -0.0741 C 0 0 0 0 0 0 3.4305 2.8584 -0.9511 C 0 0 0 0 0 0 2.4497 1.8495 -0.8923 C 0 0 0 0 0 0 1.4013 1.9268 0.0545 C 0 0 0 0 0 0 1.3463 3.0372 0.9226 C 0 0 0 0 0 0 2.3290 4.0451 0.8639 C 0 0 0 0 0 0 0.3646 0.9606 0.1607 N 0 0 0 0 0 0 0.3316 -0.3049 -0.2899 C 0 0 0 0 0 0 1.2782 -0.8976 -0.8019 O 0 0 0 0 0 0 -0.9563 -1.0267 -0.0210 C 0 0 0 0 0 0 -2.2028 -0.3690 -0.1266 C 0 0 0 0 0 0 -3.4015 -1.0698 0.1132 C 0 0 0 0 0 0 -3.3776 -2.4454 0.4557 C 0 0 0 0 0 0 -2.1285 -3.1005 0.5438 C 0 0 0 0 0 0 -0.9327 -2.3992 0.3016 C 0 0 0 0 0 0 -2.0490 -4.7770 0.9513 Cl 0 0 0 0 0 0 -4.5102 -3.1919 0.7070 O 0 0 0 0 0 0 -5.7773 -2.5633 0.5878 C 0 0 0 0 0 0 3.4640 6.7382 0.6862 H 0 0 0 0 0 0 4.4366 5.8037 1.8424 H 0 0 0 0 0 0 5.2276 6.8451 0.6541 H 0 0 0 0 0 0 4.2249 2.7769 -1.6807 H 0 0 0 0 0 0 2.5217 1.0282 -1.5904 H 0 0 0 0 0 0 0.5524 3.1245 1.6502 H 0 0 0 0 0 0 2.2539 4.8752 1.5503 H 0 0 0 0 0 0 -0.4502 1.2382 0.6814 H 0 0 0 0 0 0 -2.2538 0.6730 -0.4090 H 0 0 0 0 0 0 -4.3309 -0.5294 0.0212 H 0 0 0 0 0 0 0.0114 -2.9220 0.3659 H 0 0 0 0 0 0 -6.5599 -3.2904 0.8047 H 0 0 0 0 0 0 -5.8843 -1.7430 1.2988 H 0 0 0 0 0 0 -5.9449 -2.1916 -0.4240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00307143 > 17.3664 > 0.000148262 > 1 > ZINC00307143-221 $$$$ ZINC00308661 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -10.0376 -2.7178 0.0526 C 0 0 0 0 0 0 -8.6412 -2.1360 -0.0658 C 0 0 0 0 0 0 -8.1994 -1.1757 0.8680 C 0 0 0 0 0 0 -6.9047 -0.6300 0.7679 C 0 0 0 0 0 0 -6.0388 -1.0333 -0.2756 C 0 0 0 0 0 0 -6.4804 -2.0071 -1.1968 C 0 0 0 0 0 0 -7.7735 -2.5538 -1.1000 C 0 0 0 0 0 0 -8.2771 -3.7336 -2.2571 Cl 0 0 0 0 0 0 -4.6497 -0.4778 -0.3939 C 0 0 0 0 0 0 -3.7401 -1.1689 -0.8460 O 0 0 0 0 0 0 -4.5358 0.8141 -0.0506 N 0 0 0 0 0 0 -3.4006 1.6669 -0.0206 C 0 0 0 0 0 0 -2.0684 1.2310 -0.2236 C 0 0 0 0 0 0 -0.9932 2.1463 -0.1733 C 0 0 0 0 0 0 -1.2704 3.5067 0.0876 C 0 0 0 0 0 0 -2.5910 3.9452 0.2991 C 0 0 0 0 0 0 -3.6674 3.0272 0.2494 C 0 0 0 0 0 0 -4.9877 3.3772 0.4532 O 0 0 0 0 0 0 -5.2926 4.7445 0.6903 C 0 0 0 0 0 0 0.3963 1.6912 -0.3860 N 0 3 0 0 0 0 0.5962 0.4969 -0.5785 O 0 0 0 0 0 0 1.2888 2.5329 -0.3561 O 0 5 0 0 0 0 -9.9862 -3.7980 0.1923 H 0 0 0 0 0 0 -10.5803 -2.2929 0.8970 H 0 0 0 0 0 0 -10.6097 -2.5164 -0.8536 H 0 0 0 0 0 0 -8.8496 -0.8579 1.6705 H 0 0 0 0 0 0 -6.5821 0.0888 1.5078 H 0 0 0 0 0 0 -5.8214 -2.3386 -1.9873 H 0 0 0 0 0 0 -5.3993 1.2724 0.1983 H 0 0 0 0 0 0 -1.8440 0.1932 -0.4174 H 0 0 0 0 0 0 -0.4620 4.2229 0.1302 H 0 0 0 0 0 0 -2.7486 4.9938 0.4996 H 0 0 0 0 0 0 -4.8183 5.1066 1.6035 H 0 0 0 0 0 0 -4.9900 5.3726 -0.1487 H 0 0 0 0 0 0 -6.3698 4.8571 0.8130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00308661 > 0.813483 > 0.000122304 > 1 > ZINC00308661-222 $$$$ ZINC00309022 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.7408 -0.2404 -0.5404 C 0 0 0 0 0 0 2.4011 0.3581 -0.1629 C 0 0 0 0 0 0 2.3234 1.6743 0.3318 C 0 0 0 0 0 0 1.0780 2.2300 0.6855 C 0 0 0 0 0 0 -0.1180 1.4784 0.5491 C 0 0 0 0 0 0 -0.0258 0.1599 0.0377 C 0 0 0 0 0 0 1.2214 -0.3970 -0.3106 C 0 0 0 0 0 0 -1.4907 -0.8706 -0.1471 S 0 0 0 0 0 0 -2.5076 -0.1625 -0.9375 O 0 0 0 0 0 0 -1.0928 -2.2469 -0.4827 O 0 0 0 0 0 0 -2.1323 -0.9516 1.4461 N 0 0 0 0 0 0 -1.4543 -1.1534 2.5865 C 0 0 0 0 0 0 -0.4551 -2.1447 2.6883 C 0 0 0 0 0 0 0.2483 -2.3149 3.8942 C 0 0 0 0 0 0 -0.0507 -1.5005 5.0014 C 0 0 0 0 0 0 -1.0524 -0.5151 4.9053 C 0 0 0 0 0 0 -1.7639 -0.3325 3.6932 C 0 0 0 0 0 0 -2.7500 0.6164 3.5113 O 0 0 0 0 0 0 -3.0697 1.4713 4.5984 C 0 0 0 0 0 0 1.4790 -3.5166 4.0165 Cl 0 0 0 0 0 0 -1.3608 1.9648 0.9014 O 0 0 0 0 0 0 -1.4448 3.2393 1.5199 C 0 0 0 0 0 0 3.9572 -0.0476 -1.5915 H 0 0 0 0 0 0 4.5441 0.1880 0.0599 H 0 0 0 0 0 0 3.7439 -1.3195 -0.3823 H 0 0 0 0 0 0 3.2210 2.2659 0.4441 H 0 0 0 0 0 0 1.0694 3.2410 1.0622 H 0 0 0 0 0 0 1.2614 -1.4075 -0.6911 H 0 0 0 0 0 0 -2.8432 -0.2443 1.5662 H 0 0 0 0 0 0 -0.2237 -2.7824 1.8477 H 0 0 0 0 0 0 0.4903 -1.6351 5.9267 H 0 0 0 0 0 0 -1.2540 0.0883 5.7764 H 0 0 0 0 0 0 -3.4412 0.9066 5.4546 H 0 0 0 0 0 0 -2.2087 2.0680 4.9026 H 0 0 0 0 0 0 -3.8562 2.1613 4.2928 H 0 0 0 0 0 0 -1.1085 4.0312 0.8496 H 0 0 0 0 0 0 -2.4843 3.4436 1.7760 H 0 0 0 0 0 0 -0.8663 3.2729 2.4442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00309022 > 4.11194 > 5.2074e-05 > 1 > ZINC00309022-223 $$$$ ZINC00309218 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.5673 2.8402 2.5351 C 0 0 0 0 0 0 -1.5517 3.1813 3.4856 C 0 0 0 0 0 0 -2.8501 2.6427 3.3803 C 0 0 0 0 0 0 -3.1693 1.7629 2.3264 C 0 0 0 0 0 0 -2.1877 1.4194 1.3742 C 0 0 0 0 0 0 -0.8903 1.9565 1.4863 C 0 0 0 0 0 0 0.3406 1.5400 0.2528 S 0 0 0 0 0 0 0.5571 0.0881 0.2679 O 0 0 0 0 0 0 1.4649 2.4794 0.3683 O 0 0 0 0 0 0 -0.4580 1.8980 -1.2195 N 0 0 1 0 0 0 -0.6601 3.3058 -1.5643 C 0 0 0 0 0 0 -1.6089 3.4317 -2.7660 C 0 0 0 0 0 0 -1.8479 4.8754 -3.1751 C 0 0 0 0 0 0 -1.3142 5.3941 -4.2983 C 0 0 0 0 0 0 -1.5519 6.8148 -4.7791 C 0 0 0 0 0 0 -2.7393 7.4826 -4.0661 C 0 0 0 0 0 0 -2.7064 7.2016 -2.5590 C 0 0 0 0 0 0 -2.7629 5.6912 -2.2675 C 0 0 0 0 0 0 -4.2578 3.1371 4.7392 Br 0 0 0 0 0 0 0.4304 3.2496 2.6035 H 0 0 0 0 0 0 -1.3149 3.8562 4.2952 H 0 0 0 0 0 0 -4.1666 1.3548 2.2512 H 0 0 0 0 0 0 -2.4156 0.7488 0.5582 H 0 0 0 0 0 0 0.0074 1.3818 -1.9642 H 0 0 0 0 0 0 -1.0627 3.8304 -0.6976 H 0 0 0 0 0 0 0.3068 3.7613 -1.7868 H 0 0 0 0 0 0 -1.1971 2.8836 -3.6146 H 0 0 0 0 0 0 -2.5718 2.9703 -2.5423 H 0 0 0 0 0 0 -0.6640 4.7899 -4.9149 H 0 0 0 0 0 0 -0.6387 7.3862 -4.6087 H 0 0 0 0 0 0 -1.7236 6.8068 -5.8560 H 0 0 0 0 0 0 -2.7319 8.5569 -4.2543 H 0 0 0 0 0 0 -3.6748 7.1043 -4.4811 H 0 0 0 0 0 0 -1.7909 7.6196 -2.1376 H 0 0 0 0 0 0 -3.5332 7.7086 -2.0600 H 0 0 0 0 0 0 -3.7812 5.3257 -2.4050 H 0 0 0 0 0 0 -2.5106 5.5213 -1.2212 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 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 27 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC00309218 > -3.98748 > 6.63996e-05 > 1 > 10_R_7_11_24 > 10_R_7_11_24 > ZINC00309218-224 $$$$ ZINC00309625 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.8024 6.1629 0.2975 C 0 0 0 0 0 0 -0.5072 5.5810 0.2664 O 0 0 0 0 0 0 -0.4118 4.2092 0.1961 C 0 0 0 0 0 0 0.8868 3.6622 0.1803 C 0 0 0 0 0 0 1.0836 2.2704 0.1061 C 0 0 0 0 0 0 -0.0276 1.4049 0.0478 C 0 0 0 0 0 0 -1.3320 1.9402 0.0652 C 0 0 0 0 0 0 -1.5246 3.3333 0.1382 C 0 0 0 0 0 0 0.1627 0.0091 -0.0473 N 0 0 0 0 0 0 -0.1766 -0.7973 -1.0721 C 0 0 0 0 0 0 0.1087 -2.0729 -0.7731 N 0 0 0 0 0 0 0.6621 -2.0739 0.5012 N 0 0 0 0 0 0 0.6666 -0.8006 0.8963 C 0 0 0 0 0 0 1.2580 -0.2470 2.5162 S 0 0 0 0 0 0 -0.7875 -0.3981 -2.3401 C 0 0 0 0 0 0 -0.3349 0.7349 -3.0457 C 0 0 0 0 0 0 -0.9504 1.1114 -4.2531 C 0 0 0 0 0 0 -2.0274 0.3556 -4.7791 C 0 0 0 0 0 0 -2.4784 -0.7896 -4.0824 C 0 0 0 0 0 0 -1.8522 -1.1575 -2.8656 C 0 0 0 0 0 0 -3.5271 -1.4907 -4.6411 O 0 0 0 0 0 0 -3.9424 -2.6975 -4.0191 C 0 0 0 0 0 0 -2.6775 0.6706 -5.9543 O 0 0 0 0 0 0 -2.2318 1.7958 -6.6956 C 0 0 0 0 0 0 -2.3648 5.9327 -0.6084 H 0 0 0 0 0 0 -2.3679 5.8311 1.1693 H 0 0 0 0 0 0 -1.7081 7.2470 0.3596 H 0 0 0 0 0 0 1.7410 4.3220 0.2259 H 0 0 0 0 0 0 2.0884 1.8730 0.0937 H 0 0 0 0 0 0 -2.1904 1.2854 0.0179 H 0 0 0 0 0 0 -2.5377 3.7048 0.1467 H 0 0 0 0 0 0 1.5698 -1.4745 2.9412 H 0 0 0 0 0 0 0.4892 1.3207 -2.6657 H 0 0 0 0 0 0 -0.5752 1.9873 -4.7588 H 0 0 0 0 0 0 -2.1736 -2.0242 -2.3083 H 0 0 0 0 0 0 -3.1270 -3.4202 -3.9643 H 0 0 0 0 0 0 -4.3340 -2.5153 -3.0176 H 0 0 0 0 0 0 -4.7417 -3.1476 -4.6077 H 0 0 0 0 0 0 -2.3373 2.7180 -6.1228 H 0 0 0 0 0 0 -1.1941 1.6802 -7.0111 H 0 0 0 0 0 0 -2.8396 1.8960 -7.5948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00309625 > 26.8302 > 4.56825e-05 > 1 > ZINC00309625-225 $$$$ ZINC00310789 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.7493 6.9833 3.0482 C 0 0 0 0 0 0 1.2531 5.6565 2.4710 C 0 0 0 0 0 0 -0.0647 5.4267 2.9483 O 0 0 0 0 0 0 -0.7084 4.2723 2.5606 C 0 0 0 0 0 0 -2.0029 4.0626 3.0742 C 0 0 0 0 0 0 -2.7389 2.9127 2.7316 C 0 0 0 0 0 0 -2.1895 1.9533 1.8585 C 0 0 0 0 0 0 -0.8893 2.1501 1.3475 C 0 0 0 0 0 0 -0.1538 3.3001 1.6924 C 0 0 0 0 0 0 -2.9171 0.8727 1.5306 N 0 0 0 0 0 0 -2.9805 0.0489 0.0185 S 0 0 0 0 0 0 -4.2410 -0.7062 0.0472 O 0 0 0 0 0 0 -1.6874 -0.6396 -0.1145 O 0 0 0 0 0 0 -3.0901 1.3747 -1.1900 C 0 0 0 0 0 0 -2.0614 1.4713 -2.1468 C 0 0 0 0 0 0 -2.0901 2.4976 -3.1043 C 0 0 0 0 0 0 -3.1467 3.4256 -3.1057 C 0 0 0 0 0 0 -4.1749 3.3327 -2.1472 C 0 0 0 0 0 0 -4.1609 2.3041 -1.1692 C 0 0 0 0 0 0 -5.1282 2.1782 -0.1926 O 0 0 0 0 0 0 -6.2299 3.0741 -0.2036 C 0 0 0 0 0 0 -0.8307 2.6231 -4.2747 Cl 0 0 0 0 0 0 2.7613 7.2033 2.7085 H 0 0 0 0 0 0 1.1050 7.8073 2.7411 H 0 0 0 0 0 0 1.7596 6.9543 4.1379 H 0 0 0 0 0 0 1.9179 4.8495 2.7832 H 0 0 0 0 0 0 1.2607 5.7053 1.3810 H 0 0 0 0 0 0 -2.4339 4.7953 3.7405 H 0 0 0 0 0 0 -3.7306 2.7831 3.1396 H 0 0 0 0 0 0 -0.4366 1.4180 0.6948 H 0 0 0 0 0 0 0.8368 3.4086 1.2790 H 0 0 0 0 0 0 -3.7858 0.7635 2.0273 H 0 0 0 0 0 0 -1.2516 0.7567 -2.1430 H 0 0 0 0 0 0 -3.1653 4.2143 -3.8441 H 0 0 0 0 0 0 -4.9612 4.0708 -2.1825 H 0 0 0 0 0 0 -5.9078 4.1044 -0.0465 H 0 0 0 0 0 0 -6.7914 3.0065 -1.1364 H 0 0 0 0 0 0 -6.9100 2.8155 0.6081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 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 33 1 0 0 0 16 17 1 0 0 0 16 22 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00310789 > -9.07751 > 5.50693e-05 > 1 > ZINC00310789-226 $$$$ ZINC00311107 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.1095 1.4616 2.6939 C 0 0 0 0 0 0 0.3408 2.1044 1.5555 C 0 0 0 0 0 0 -0.9676 1.6731 1.2558 C 0 0 0 0 0 0 -1.6997 2.2560 0.2031 C 0 0 0 0 0 0 -1.1002 3.2901 -0.5576 C 0 0 0 0 0 0 0.2086 3.7282 -0.2649 C 0 0 0 0 0 0 0.9301 3.1347 0.7928 C 0 0 0 0 0 0 2.8078 3.7605 1.2154 Br 0 0 0 0 0 0 0.8384 4.8364 -1.0874 C 0 0 0 0 0 0 -2.9694 1.7689 -0.0141 O 0 0 0 0 0 0 -3.7379 2.3376 -1.0752 C 0 0 0 0 0 0 -5.1079 1.6573 -1.1442 C 0 0 0 0 0 0 -5.9286 2.0337 -1.9769 O 0 0 0 0 0 0 -5.3227 0.6719 -0.2579 N 0 0 0 0 0 0 -6.4750 -0.1392 -0.0581 C 0 0 0 0 0 0 -7.5865 -0.1842 -0.9317 C 0 0 0 0 0 0 -8.6566 -1.0392 -0.6170 C 0 0 0 0 0 0 -8.5814 -1.8167 0.5496 C 0 0 0 0 0 0 -7.5267 -1.7868 1.3849 N 0 0 0 0 0 0 -6.5044 -0.9670 1.0810 C 0 0 0 0 0 0 2.0285 1.0083 2.3210 H 0 0 0 0 0 0 1.3758 2.2104 3.4405 H 0 0 0 0 0 0 0.5245 0.6849 3.1868 H 0 0 0 0 0 0 -1.4212 0.8846 1.8381 H 0 0 0 0 0 0 -1.6270 3.7629 -1.3720 H 0 0 0 0 0 0 1.7500 4.4792 -1.5675 H 0 0 0 0 0 0 0.1648 5.1956 -1.8655 H 0 0 0 0 0 0 1.0975 5.6809 -0.4479 H 0 0 0 0 0 0 -3.8899 3.4056 -0.9121 H 0 0 0 0 0 0 -3.2349 2.1997 -2.0334 H 0 0 0 0 0 0 -4.5440 0.5265 0.3710 H 0 0 0 0 0 0 -7.6450 0.4030 -1.8343 H 0 0 0 0 0 0 -9.5210 -1.0985 -1.2612 H 0 0 0 0 0 0 -9.3882 -2.4831 0.8173 H 0 0 0 0 0 0 -5.6769 -0.9721 1.7757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC00311107 > -28.6965 > 8.67302e-05 > 1 > ZINC00311107-227 $$$$ ZINC00311342 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.5258 13.3643 -0.1328 C 0 0 0 0 0 0 1.1266 12.0122 0.2769 C 0 0 0 0 0 0 1.4040 11.9747 1.7886 C 0 0 0 0 0 0 0.2143 10.8545 -0.1624 C 0 0 0 0 0 0 0.8694 9.6151 0.0555 O 0 0 0 0 0 0 0.2261 8.4801 -0.2374 C 0 0 0 0 0 0 -0.9151 8.4314 -0.6904 O 0 0 0 0 0 0 1.0731 7.4324 0.0693 N 0 0 0 0 0 0 0.8402 6.0465 -0.0852 C 0 0 0 0 0 0 -0.2786 5.5341 -0.6112 N 0 0 0 0 0 0 -0.2453 4.1470 -0.6510 N 0 0 0 0 0 0 0.9041 3.6524 -0.1744 C 0 0 0 0 0 0 2.0359 4.8658 0.4219 S 0 0 0 0 0 0 1.2007 2.2292 -0.0600 C 0 0 0 0 0 0 0.3012 1.4143 0.6621 C 0 0 0 0 0 0 0.5443 0.0352 0.8104 C 0 0 0 0 0 0 1.6898 -0.5408 0.2307 C 0 0 0 0 0 0 2.5847 0.2625 -0.5018 C 0 0 0 0 0 0 2.3460 1.6432 -0.6549 C 0 0 0 0 0 0 3.4626 2.5669 -1.5986 Cl 0 0 0 0 0 0 -0.4356 13.5359 0.3527 H 0 0 0 0 0 0 1.1868 14.1886 0.1371 H 0 0 0 0 0 0 0.3659 13.4133 -1.2106 H 0 0 0 0 0 0 2.0787 11.9053 -0.2452 H 0 0 0 0 0 0 0.4818 12.0641 2.3637 H 0 0 0 0 0 0 1.8861 11.0412 2.0805 H 0 0 0 0 0 0 2.0641 12.7889 2.0889 H 0 0 0 0 0 0 -0.0270 10.9478 -1.2225 H 0 0 0 0 0 0 -0.7279 10.8822 0.3878 H 0 0 0 0 0 0 1.9632 7.7138 0.4421 H 0 0 0 0 0 0 -0.5821 1.8543 1.1039 H 0 0 0 0 0 0 -0.1501 -0.5796 1.3658 H 0 0 0 0 0 0 1.8783 -1.5993 0.3399 H 0 0 0 0 0 0 3.4571 -0.1827 -0.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 M END > ZINC00311342 > -7.9233 > 6.29577e-05 > 1 > ZINC00311342-228 $$$$ ZINC00311466 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.6893 2.7411 1.6765 C 0 0 0 0 0 0 -8.9080 3.6150 0.7141 C 0 0 0 0 0 0 -7.5239 3.4105 0.5403 C 0 0 0 0 0 0 -6.7790 4.2104 -0.3481 C 0 0 0 0 0 0 -7.4433 5.2319 -1.0712 C 0 0 0 0 0 0 -8.8281 5.4438 -0.9037 C 0 0 0 0 0 0 -9.5614 4.6344 -0.0100 C 0 0 0 0 0 0 -11.5479 4.9354 0.2330 Br 0 0 0 0 0 0 -9.5267 6.5410 -1.6842 C 0 0 0 0 0 0 -5.4333 3.9360 -0.4512 O 0 0 0 0 0 0 -4.6497 4.7295 -1.3438 C 0 0 0 0 0 0 -3.1928 4.2629 -1.3073 C 0 0 0 0 0 0 -2.3642 4.8316 -2.0150 O 0 0 0 0 0 0 -2.9334 3.2376 -0.4777 N 0 0 0 0 0 0 -1.7201 2.5556 -0.1909 C 0 0 0 0 0 0 -0.4706 2.8578 -0.7731 C 0 0 0 0 0 0 0.6552 2.1038 -0.4011 C 0 0 0 0 0 0 0.6054 1.0970 0.4910 N 0 0 0 0 0 0 -0.5842 0.8070 1.0473 C 0 0 0 0 0 0 -1.7684 1.5018 0.7419 C 0 0 0 0 0 0 -10.1482 3.3520 2.4545 H 0 0 0 0 0 0 -10.4811 2.2101 1.1471 H 0 0 0 0 0 0 -9.0499 2.0020 2.1593 H 0 0 0 0 0 0 -7.0217 2.6307 1.0935 H 0 0 0 0 0 0 -6.9096 5.8667 -1.7616 H 0 0 0 0 0 0 -9.9813 7.2595 -1.0015 H 0 0 0 0 0 0 -8.8352 7.0804 -2.3315 H 0 0 0 0 0 0 -10.3142 6.1177 -2.3086 H 0 0 0 0 0 0 -4.6834 5.7815 -1.0562 H 0 0 0 0 0 0 -5.0172 4.6365 -2.3669 H 0 0 0 0 0 0 -3.7574 2.9187 0.0107 H 0 0 0 0 0 0 -0.3469 3.6497 -1.4963 H 0 0 0 0 0 0 1.6225 2.3156 -0.8324 H 0 0 0 0 0 0 -0.5948 -0.0050 1.7593 H 0 0 0 0 0 0 -2.6891 1.2149 1.2271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00311466 > -26.9568 > 0.000105685 > 1 > ZINC00311466-229 $$$$ ZINC00314209 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.9934 1.6585 -1.9988 C 0 0 0 0 0 0 -1.7316 0.1732 -1.7011 C 0 0 0 0 0 0 -1.7178 -0.1648 -0.1939 C 0 0 1 0 0 0 -2.6143 0.2726 0.2477 H 0 0 0 0 0 0 -1.7726 -1.6870 0.0391 C 0 0 0 0 0 0 -1.1497 -2.4408 -0.7066 O 0 0 0 0 0 0 -2.4959 -2.0997 1.0951 N 0 0 0 0 0 0 -2.6948 -3.4138 1.5914 C 0 0 0 0 0 0 -2.5627 -4.5800 0.7993 C 0 0 0 0 0 0 -2.7910 -5.8499 1.3646 C 0 0 0 0 0 0 -3.1599 -5.9658 2.7175 C 0 0 0 0 0 0 -3.3054 -4.8097 3.5062 C 0 0 0 0 0 0 -3.0778 -3.5387 2.9439 C 0 0 0 0 0 0 -3.4376 -7.5214 3.4075 Cl 0 0 0 0 0 0 -0.2690 0.5918 0.6208 S 0 0 0 0 0 0 -0.6201 0.1466 2.2861 C 0 0 0 0 0 0 -1.8318 0.2407 2.8500 N 0 0 0 0 0 0 -1.6887 -0.2610 4.1262 N 0 0 0 0 0 0 -0.3984 -0.5849 4.2170 C 0 0 0 0 0 0 0.3186 -0.3607 3.1052 N 0 0 0 0 0 0 1.7224 -0.6168 2.8523 C 0 0 0 0 0 0 -2.0203 1.8379 -3.0739 H 0 0 0 0 0 0 -2.9479 1.9842 -1.5847 H 0 0 0 0 0 0 -1.2125 2.2945 -1.5810 H 0 0 0 0 0 0 -0.7837 -0.1259 -2.1517 H 0 0 0 0 0 0 -2.4983 -0.4209 -2.2013 H 0 0 0 0 0 0 -2.8440 -1.3550 1.6871 H 0 0 0 0 0 0 -2.2926 -4.5241 -0.2448 H 0 0 0 0 0 0 -2.6852 -6.7368 0.7576 H 0 0 0 0 0 0 -3.5934 -4.8992 4.5432 H 0 0 0 0 0 0 -3.1941 -2.6608 3.5643 H 0 0 0 0 0 0 0.0285 -1.0080 5.1151 H 0 0 0 0 0 0 2.2190 0.3110 2.5665 H 0 0 0 0 0 0 2.2015 -1.0180 3.7456 H 0 0 0 0 0 0 1.8214 -1.3379 2.0399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00314209 > 3_S_15_5_2_4 > -13.0494 > 5.54743e-05 > 1 > 3_S_15_5_2_4 > 3_S_15_5_2_4 > ZINC00314209-230 $$$$ ZINC00314210 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.9887 4.7320 -1.3934 C 0 0 0 0 0 0 2.4002 4.1547 -1.5878 C 0 0 0 0 0 0 3.0593 3.6716 -0.2769 C 0 0 2 0 0 0 2.9543 4.4723 0.4565 H 0 0 0 0 0 0 4.5645 3.4058 -0.4719 C 0 0 0 0 0 0 4.9631 2.8949 -1.5170 O 0 0 0 0 0 0 5.3630 3.7322 0.5598 N 0 0 0 0 0 0 6.7647 3.5652 0.7008 C 0 0 0 0 0 0 7.2795 3.5360 2.0145 C 0 0 0 0 0 0 8.6622 3.3860 2.2355 C 0 0 0 0 0 0 9.5424 3.2727 1.1436 C 0 0 0 0 0 0 9.0394 3.3142 -0.1699 C 0 0 0 0 0 0 7.6568 3.4641 -0.3941 C 0 0 0 0 0 0 11.2351 3.0878 1.4155 Cl 0 0 0 0 0 0 2.1923 2.2021 0.3742 S 0 0 0 0 0 0 3.0735 2.0032 1.8838 C 0 0 0 0 0 0 3.3944 3.0117 2.7054 N 0 0 0 0 0 0 4.1257 2.4421 3.7261 N 0 0 0 0 0 0 4.1528 1.1413 3.4346 C 0 0 0 0 0 0 3.5214 0.8048 2.2994 N 0 0 0 0 0 0 3.3799 -0.4978 1.6804 C 0 0 0 0 0 0 0.3008 3.9838 -0.9987 H 0 0 0 0 0 0 0.9966 5.5766 -0.7040 H 0 0 0 0 0 0 0.5809 5.0824 -2.3418 H 0 0 0 0 0 0 3.0265 4.9191 -2.0509 H 0 0 0 0 0 0 2.3604 3.3309 -2.3023 H 0 0 0 0 0 0 4.8742 4.0235 1.3980 H 0 0 0 0 0 0 6.6173 3.6218 2.8650 H 0 0 0 0 0 0 9.0497 3.3591 3.2432 H 0 0 0 0 0 0 9.7156 3.2335 -1.0081 H 0 0 0 0 0 0 7.3038 3.5046 -1.4139 H 0 0 0 0 0 0 4.6579 0.4200 4.0609 H 0 0 0 0 0 0 3.8540 -0.4888 0.6981 H 0 0 0 0 0 0 3.8510 -1.2637 2.2969 H 0 0 0 0 0 0 2.3221 -0.7350 1.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00314210 > 3_R_15_5_2_4 > -13.0503 > 8.76638e-05 > 1 > 3_R_15_5_2_4 > 3_R_15_5_2_4 > ZINC00314210-231 $$$$ ZINC00316689 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.2420 -0.5132 1.7199 C 0 0 0 0 0 0 -7.2149 -0.6051 0.1832 C 0 0 0 0 0 0 -7.4098 0.7930 -0.4317 C 0 0 0 0 0 0 -8.3909 -1.4961 -0.2659 C 0 0 0 0 0 0 -5.8898 -1.1810 -0.2697 C 0 0 0 0 0 0 -5.6671 -2.3340 -0.9870 C 0 0 0 0 0 0 -3.9743 -2.6172 -1.2909 S 0 0 0 0 0 0 -3.6209 -1.1311 -0.4160 C 0 0 0 0 0 0 -4.7029 -0.5067 0.0469 N 0 0 0 0 0 0 -2.3630 -0.5517 -0.1640 N 0 0 0 0 0 0 -1.1574 -1.0031 -0.5383 C 0 0 0 0 0 0 -0.9580 -2.0259 -1.1885 O 0 0 0 0 0 0 -0.0135 -0.1304 -0.1076 C 0 0 0 0 0 0 -0.0428 1.2483 -0.4264 C 0 0 0 0 0 0 1.0230 2.1083 -0.0735 C 0 0 0 0 0 0 2.1337 1.5655 0.6101 C 0 0 0 0 0 0 2.1747 0.1958 0.9327 C 0 0 0 0 0 0 1.1112 -0.6571 0.5791 C 0 0 0 0 0 0 1.2188 -2.3184 1.0486 Cl 0 0 0 0 0 0 0.9768 3.5459 -0.4148 N 0 3 0 0 0 0 -0.0301 3.9739 -0.9697 O 0 0 0 0 0 0 1.9425 4.2422 -0.1205 O 0 5 0 0 0 0 -6.4519 0.1392 2.0934 H 0 0 0 0 0 0 -8.1905 -0.1157 2.0817 H 0 0 0 0 0 0 -7.0965 -1.4930 2.1760 H 0 0 0 0 0 0 -7.3849 0.7514 -1.5211 H 0 0 0 0 0 0 -8.3636 1.2315 -0.1376 H 0 0 0 0 0 0 -6.6241 1.4799 -0.1151 H 0 0 0 0 0 0 -8.3131 -2.5007 0.1515 H 0 0 0 0 0 0 -9.3473 -1.0847 0.0584 H 0 0 0 0 0 0 -8.4303 -1.5881 -1.3519 H 0 0 0 0 0 0 -6.3938 -3.0395 -1.3582 H 0 0 0 0 0 0 -2.3880 0.2951 0.3769 H 0 0 0 0 0 0 -0.8865 1.6521 -0.9690 H 0 0 0 0 0 0 2.9615 2.2014 0.8905 H 0 0 0 0 0 0 3.0280 -0.2070 1.4596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00316689 > -16.7594 > 6.49013e-05 > 1 > ZINC00316689-232 $$$$ ZINC00318201 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9649 -2.8665 0.8725 C 0 0 0 0 0 0 3.3616 -1.5409 0.4436 C 0 0 0 0 0 0 2.2188 -1.0539 1.1131 C 0 0 0 0 0 0 1.6624 0.1730 0.7144 C 0 0 0 0 0 0 2.2177 0.9420 -0.3471 C 0 0 0 0 0 0 3.3586 0.4400 -1.0040 C 0 0 0 0 0 0 3.9328 -0.7924 -0.6172 C 0 0 0 0 0 0 5.1623 -1.2979 -1.3510 C 0 0 0 0 0 0 1.4975 2.1067 -0.5532 N 0 0 0 0 0 0 0.5404 2.0236 0.3670 C 0 0 0 0 0 0 0.5808 0.9257 1.1346 N 0 0 0 0 0 0 -0.0770 0.7294 1.8689 H 0 0 0 0 0 0 -0.7184 3.2207 0.6208 S 0 0 0 0 0 0 -0.2408 4.4132 -0.6810 C 0 0 0 0 0 0 -1.1342 5.6491 -0.7838 C 0 0 0 0 0 0 -0.8749 6.4948 -1.6358 O 0 0 0 0 0 0 -2.1569 5.7172 0.0846 N 0 0 0 0 0 0 -3.1480 6.7121 0.2460 C 0 0 0 0 0 0 -3.2392 7.8251 -0.4870 N 0 0 0 0 0 0 -4.3167 8.6265 -0.1062 C 0 0 0 0 0 0 -5.0448 8.1012 0.9321 C 0 0 0 0 0 0 -4.4001 6.5736 1.4717 S 0 0 0 0 0 0 3.9572 -3.5753 0.0440 H 0 0 0 0 0 0 4.9955 -2.7287 1.2004 H 0 0 0 0 0 0 3.4095 -3.3126 1.6977 H 0 0 0 0 0 0 1.7758 -1.6147 1.9215 H 0 0 0 0 0 0 3.7811 1.0209 -1.8086 H 0 0 0 0 0 0 4.9595 -2.2622 -1.8174 H 0 0 0 0 0 0 5.4730 -0.6075 -2.1355 H 0 0 0 0 0 0 5.9979 -1.4154 -0.6608 H 0 0 0 0 0 0 0.7821 4.7469 -0.5031 H 0 0 0 0 0 0 -0.2459 3.9087 -1.6480 H 0 0 0 0 0 0 -2.2159 4.9310 0.7132 H 0 0 0 0 0 0 -4.4897 9.5554 -0.6310 H 0 0 0 0 0 0 -5.9175 8.5208 1.4085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC00318201 > -51.5845 > 0.000100555 > 1 > ZINC00318201-233 $$$$ ZINC00318864 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.3534 0.8101 0.3788 C 0 0 0 0 0 0 1.0943 1.6288 0.1798 C 0 0 0 0 0 0 -0.1668 1.0495 0.3949 C 0 0 0 0 0 0 -1.3501 1.7979 0.2149 C 0 0 0 0 0 0 -1.2702 3.1651 -0.1930 C 0 0 0 0 0 0 0.0160 3.7442 -0.4128 C 0 0 0 0 0 0 1.1807 2.9710 -0.2231 C 0 0 0 0 0 0 0.2081 5.1928 -0.8400 C 0 0 0 0 0 0 -2.7645 4.1860 -0.4816 S 0 0 0 0 0 0 -3.9958 3.4375 -0.1953 O 0 0 0 0 0 0 -2.5779 5.5197 0.1055 O 0 0 0 0 0 0 -2.7437 4.4028 -2.1788 N 0 0 1 0 0 0 -2.9688 3.2427 -3.0318 C 0 0 0 0 0 0 -3.2790 3.6584 -4.4555 C 0 0 0 0 0 0 -4.5569 3.4268 -5.0071 C 0 0 0 0 0 0 -4.8375 3.8239 -6.3297 C 0 0 0 0 0 0 -3.8445 4.4553 -7.1032 C 0 0 0 0 0 0 -2.5701 4.6919 -6.5534 C 0 0 0 0 0 0 -2.2878 4.2955 -5.2312 C 0 0 0 0 0 0 -4.1897 4.9403 -8.7216 Cl 0 0 0 0 0 0 -2.6608 1.0744 0.4797 C 0 0 0 0 0 0 2.6296 0.3118 -0.5507 H 0 0 0 0 0 0 3.1853 1.4428 0.6899 H 0 0 0 0 0 0 2.2071 0.0495 1.1463 H 0 0 0 0 0 0 -0.2233 0.0155 0.7046 H 0 0 0 0 0 0 2.1539 3.4121 -0.3854 H 0 0 0 0 0 0 -0.3862 5.4379 -1.7186 H 0 0 0 0 0 0 -0.0673 5.8694 -0.0308 H 0 0 0 0 0 0 1.2480 5.3992 -1.0931 H 0 0 0 0 0 0 -3.3245 5.1963 -2.4410 H 0 0 0 0 0 0 -2.0858 2.6023 -3.0153 H 0 0 0 0 0 0 -3.7949 2.6515 -2.6329 H 0 0 0 0 0 0 -5.3279 2.9473 -4.4209 H 0 0 0 0 0 0 -5.8153 3.6466 -6.7533 H 0 0 0 0 0 0 -1.8109 5.1794 -7.1474 H 0 0 0 0 0 0 -1.3102 4.4833 -4.8104 H 0 0 0 0 0 0 -3.2173 1.5655 1.2787 H 0 0 0 0 0 0 -3.2759 1.0425 -0.4196 H 0 0 0 0 0 0 -2.4965 0.0433 0.7931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 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 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 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 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00318864 > 6.53933 > 7.73686e-05 > 1 > 12_R_9_13_30 > 12_R_9_13_30 > ZINC00318864-234 $$$$ ZINC00319267 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 11.5941 5.9208 1.2344 C 0 0 0 0 0 0 11.0491 5.3738 -0.0989 C 0 0 0 0 0 0 11.7064 3.9979 -0.3422 C 0 0 0 0 0 0 11.4522 6.2948 -1.2665 C 0 0 0 0 0 0 9.5431 5.2653 -0.0298 C 0 0 0 0 0 0 8.7675 6.3392 0.1736 N 0 0 0 0 0 0 7.4154 6.0304 0.2029 N 0 0 0 0 0 0 7.1959 4.7247 0.0174 C 0 0 0 0 0 0 8.6417 3.7548 -0.1998 S 0 0 0 0 0 0 5.9139 4.1214 0.0081 N 0 0 0 0 0 0 4.7030 4.6982 0.0730 C 0 0 0 0 0 0 4.5063 5.9089 0.1339 O 0 0 0 0 0 0 3.6524 3.6923 0.0535 C 0 0 0 0 0 0 2.3541 4.0595 0.0434 C 0 0 0 0 0 0 1.1869 3.1509 0.0460 C 0 0 0 0 0 0 1.3321 1.7799 0.3705 C 0 0 0 0 0 0 0.2251 0.9096 0.3525 C 0 0 0 0 0 0 -1.0464 1.3956 0.0014 C 0 0 0 0 0 0 -1.2050 2.7526 -0.3322 C 0 0 0 0 0 0 -0.1008 3.6274 -0.3151 C 0 0 0 0 0 0 -0.3682 5.2785 -0.7544 Cl 0 0 0 0 0 0 11.3188 5.2766 2.0701 H 0 0 0 0 0 0 12.6811 6.0035 1.2217 H 0 0 0 0 0 0 11.1953 6.9139 1.4465 H 0 0 0 0 0 0 11.3758 3.5544 -1.2823 H 0 0 0 0 0 0 12.7927 4.0809 -0.3920 H 0 0 0 0 0 0 11.4754 3.2940 0.4583 H 0 0 0 0 0 0 11.0489 7.2999 -1.1344 H 0 0 0 0 0 0 12.5352 6.3881 -1.3508 H 0 0 0 0 0 0 11.0754 5.9179 -2.2179 H 0 0 0 0 0 0 5.9196 3.1205 -0.0688 H 0 0 0 0 0 0 3.9154 2.6469 0.0445 H 0 0 0 0 0 0 2.1285 5.1180 0.0512 H 0 0 0 0 0 0 2.2902 1.3753 0.6556 H 0 0 0 0 0 0 0.3518 -0.1322 0.6108 H 0 0 0 0 0 0 -1.8982 0.7310 -0.0135 H 0 0 0 0 0 0 -2.1793 3.1294 -0.6069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 M END > ZINC00319267 > -11.5478 > 0.000144005 > 1 > ZINC00319267-235 $$$$ ZINC00319875 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.1302 10.1053 1.1681 C 0 0 0 0 0 0 1.7786 9.9761 2.6474 C 0 0 0 0 0 0 1.4362 8.7096 3.1924 C 0 0 0 0 0 0 1.1085 8.6086 4.5660 C 0 0 0 0 0 0 1.1342 9.7450 5.3930 C 0 0 0 0 0 0 1.4722 10.9972 4.8531 C 0 0 0 0 0 0 1.7879 11.1193 3.4877 C 0 0 0 0 0 0 2.1678 12.6919 2.8776 Cl 0 0 0 0 0 0 1.3784 7.5870 2.3185 N 0 0 0 0 0 0 1.5455 6.2805 2.5917 C 0 0 0 0 0 0 1.7114 5.8252 3.7213 O 0 0 0 0 0 0 1.4585 5.3654 1.4293 C 0 0 0 0 0 0 0.9516 4.0894 1.2902 C 0 0 0 0 0 0 1.1560 3.5551 -0.0419 C 0 0 0 0 0 0 1.7800 4.4681 -0.8741 C 0 0 0 0 0 0 2.1756 5.9418 -0.0498 S 0 0 0 0 0 0 2.1378 4.3773 -2.2151 N 0 0 0 0 0 0 0.7634 2.2094 -0.5049 C 0 0 0 0 0 0 0.5769 1.8961 -1.6841 O 0 0 0 0 0 0 0.6503 1.3061 0.4873 O 0 0 0 0 0 0 0.3035 -0.0335 0.1808 C 0 0 0 0 0 0 0.2533 3.3755 2.4237 C 0 0 0 0 0 0 1.2208 10.1728 0.5710 H 0 0 0 0 0 0 2.7360 10.9859 0.9600 H 0 0 0 0 0 0 2.7134 9.2522 0.8215 H 0 0 0 0 0 0 0.8224 7.6647 5.0065 H 0 0 0 0 0 0 0.8857 9.6550 6.4403 H 0 0 0 0 0 0 1.4840 11.8721 5.4867 H 0 0 0 0 0 0 1.2882 7.8018 1.3391 H 0 0 0 0 0 0 1.8708 3.5766 -2.7769 H 0 0 0 0 0 0 2.5942 5.1133 -2.7349 H 0 0 0 0 0 0 -0.6706 -0.0809 -0.3078 H 0 0 0 0 0 0 1.0460 -0.4859 -0.4779 H 0 0 0 0 0 0 0.2552 -0.6234 1.0959 H 0 0 0 0 0 0 -0.0865 4.0577 3.2024 H 0 0 0 0 0 0 -0.6374 2.8487 2.0821 H 0 0 0 0 0 0 0.9144 2.6498 2.8978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00319875 > 33.163 > 4.86885e-05 > 1 > ZINC00319875-236 $$$$ ZINC00325713 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.2273 7.1844 2.6654 C 0 0 0 0 0 0 4.3311 6.7552 1.2289 C 0 0 0 0 0 0 5.4762 6.5797 0.4001 C 0 0 0 0 0 0 5.0119 6.1765 -0.8241 C 0 0 0 0 0 0 3.6308 6.1490 -0.6948 N 0 0 0 0 0 0 3.2219 6.4799 0.5564 N 0 0 0 0 0 0 2.6211 5.7995 -1.6847 C 0 0 0 0 0 0 2.3500 4.2944 -1.7019 C 0 0 0 0 0 0 2.4546 3.6752 -2.7587 O 0 0 0 0 0 0 2.0202 3.7505 -0.5172 N 0 0 0 0 0 0 1.7217 2.4025 -0.1851 C 0 0 0 0 0 0 1.3636 1.4182 -1.1386 C 0 0 0 0 0 0 1.0681 0.1042 -0.7257 C 0 0 0 0 0 0 1.1202 -0.2373 0.6380 C 0 0 0 0 0 0 1.4651 0.7379 1.5917 C 0 0 0 0 0 0 1.7610 2.0525 1.1819 C 0 0 0 0 0 0 0.7575 -1.8462 1.1411 Cl 0 0 0 0 0 0 5.7166 5.8165 -2.0978 C 0 0 0 0 0 0 6.8808 6.7941 0.7900 N 0 3 0 0 0 0 7.1235 7.0199 1.9700 O 0 0 0 0 0 0 7.7393 6.7406 -0.0834 O 0 5 0 0 0 0 4.7013 8.1540 2.8178 H 0 0 0 0 0 0 3.1891 7.2714 2.9871 H 0 0 0 0 0 0 4.7191 6.4678 3.3232 H 0 0 0 0 0 0 2.9467 6.1354 -2.6694 H 0 0 0 0 0 0 1.6953 6.3319 -1.4630 H 0 0 0 0 0 0 2.0681 4.4052 0.2537 H 0 0 0 0 0 0 1.3019 1.6465 -2.1920 H 0 0 0 0 0 0 0.7984 -0.6428 -1.4576 H 0 0 0 0 0 0 1.5016 0.4748 2.6386 H 0 0 0 0 0 0 2.0237 2.7874 1.9289 H 0 0 0 0 0 0 5.1053 5.1824 -2.7395 H 0 0 0 0 0 0 5.9807 6.7128 -2.6588 H 0 0 0 0 0 0 6.6345 5.2652 -1.8946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00325713 > 5.86476 > 0.000104789 > 1 > ZINC00325713-237 $$$$ ZINC00326447 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.1376 -2.6638 0.3175 C 0 0 0 0 0 0 -3.7263 -2.1033 0.2247 C 0 0 0 0 0 0 -3.5721 -0.7503 -0.1475 C 0 0 0 0 0 0 -2.2922 -0.1816 -0.2788 C 0 0 0 0 0 0 -1.1407 -0.9605 -0.0321 C 0 0 0 0 0 0 -1.2951 -2.3168 0.3248 C 0 0 0 0 0 0 -2.5734 -2.9024 0.4721 C 0 0 0 0 0 0 -2.6565 -4.3238 0.8729 N 0 3 0 0 0 0 -1.8001 -5.0877 0.4401 O 0 0 0 0 0 0 -3.5501 -4.6697 1.6390 O 0 5 0 0 0 0 0.2370 -0.3842 -0.1859 C 0 0 0 0 0 0 1.1662 -1.0895 -0.5702 O 0 0 0 0 0 0 0.3570 0.8928 0.2148 N 0 0 0 0 0 0 1.4999 1.7390 0.1872 C 0 0 0 0 0 0 1.4794 2.8847 1.0082 C 0 0 0 0 0 0 2.5674 3.7784 1.0206 C 0 0 0 0 0 0 3.6999 3.5482 0.2007 C 0 0 0 0 0 0 3.7127 2.4064 -0.6310 C 0 0 0 0 0 0 2.6247 1.5122 -0.6409 C 0 0 0 0 0 0 5.0660 2.0927 -1.6580 Cl 0 0 0 0 0 0 4.7986 4.3813 0.1605 O 0 0 0 0 0 0 4.8185 5.5195 1.0085 C 0 0 0 0 0 0 -5.4200 -2.8154 1.3600 H 0 0 0 0 0 0 -5.8671 -1.9891 -0.1312 H 0 0 0 0 0 0 -5.2125 -3.6189 -0.2037 H 0 0 0 0 0 0 -4.4417 -0.1403 -0.3487 H 0 0 0 0 0 0 -2.2071 0.8498 -0.5908 H 0 0 0 0 0 0 -0.4149 -2.9220 0.4971 H 0 0 0 0 0 0 -0.4752 1.2767 0.6310 H 0 0 0 0 0 0 0.6311 3.0883 1.6458 H 0 0 0 0 0 0 2.5082 4.6376 1.6702 H 0 0 0 0 0 0 2.6775 0.6603 -1.3020 H 0 0 0 0 0 0 5.7559 6.0569 0.8651 H 0 0 0 0 0 0 4.0057 6.2074 0.7722 H 0 0 0 0 0 0 4.7600 5.2352 2.0600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00326447 > 32.1343 > 6.69746e-05 > 1 > ZINC00326447-238 $$$$ ZINC00330856 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.9399 8.9916 1.7374 C 0 0 0 0 0 0 0.9897 7.9027 0.6801 C 0 0 0 0 0 0 0.9108 6.5512 1.0792 C 0 0 0 0 0 0 0.9546 5.5157 0.1170 C 0 0 0 0 0 0 1.0779 5.8437 -1.2477 C 0 0 0 0 0 0 1.1569 7.1907 -1.6502 C 0 0 0 0 0 0 1.1134 8.2250 -0.6924 C 0 0 0 0 0 0 1.2002 9.6704 -1.1499 C 0 0 0 0 0 0 1.1204 4.8434 -2.1802 O 0 0 0 0 0 0 0.8832 4.1313 0.4121 N 0 0 0 0 0 0 0.7651 3.4801 1.5790 C 0 0 0 0 0 0 0.6929 4.0192 2.6819 O 0 0 0 0 0 0 0.7201 1.9520 1.4930 C 0 0 0 0 0 0 0.8179 1.5370 0.1304 O 0 0 0 0 0 0 0.7945 0.1884 -0.1437 C 0 0 0 0 0 0 0.6791 -0.8254 0.8405 C 0 0 0 0 0 0 0.6638 -2.1832 0.4640 C 0 0 0 0 0 0 0.7630 -2.5427 -0.8926 C 0 0 0 0 0 0 0.8778 -1.5427 -1.8751 C 0 0 0 0 0 0 0.8932 -0.1856 -1.4991 C 0 0 0 0 0 0 0.7439 -4.2053 -1.3496 Cl 0 0 0 0 0 0 1.8512 9.5892 1.7142 H 0 0 0 0 0 0 0.0870 9.6493 1.5693 H 0 0 0 0 0 0 0.8433 8.5709 2.7388 H 0 0 0 0 0 0 0.8168 6.3274 2.1303 H 0 0 0 0 0 0 1.2513 7.4373 -2.6971 H 0 0 0 0 0 0 2.0691 10.1589 -0.7082 H 0 0 0 0 0 0 1.2918 9.7430 -2.2338 H 0 0 0 0 0 0 0.3060 10.2189 -0.8531 H 0 0 0 0 0 0 1.2041 5.1702 -3.0624 H 0 0 0 0 0 0 0.9304 3.5395 -0.4080 H 0 0 0 0 0 0 -0.2171 1.6090 1.9336 H 0 0 0 0 0 0 1.5476 1.5488 2.0786 H 0 0 0 0 0 0 0.6007 -0.5913 1.8911 H 0 0 0 0 0 0 0.5757 -2.9524 1.2170 H 0 0 0 0 0 0 0.9540 -1.8174 -2.9168 H 0 0 0 0 0 0 0.9815 0.5781 -2.2581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00330856 > -12.2092 > 9.09365e-05 > 1 > ZINC00330856-239 $$$$ ZINC00332082 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6036 5.2415 1.1370 C 0 0 0 0 0 0 3.2842 3.9475 0.5377 N 0 0 0 0 0 0 1.9873 3.5983 0.3275 C 0 0 0 0 0 0 1.0510 4.3300 0.6538 O 0 0 0 0 0 0 1.8471 2.2772 -0.2997 C 0 0 0 0 0 0 2.9017 1.4799 -0.6039 C 0 0 0 0 0 0 4.2496 1.9987 -0.3282 C 0 0 0 0 0 0 4.3802 3.1675 0.2192 N 0 0 0 0 0 0 5.5180 1.2825 -0.6478 C 0 0 0 0 0 0 6.6579 1.4933 0.1659 C 0 0 0 0 0 0 7.8600 0.8166 -0.1214 C 0 0 0 0 0 0 7.9294 -0.0654 -1.2174 C 0 0 0 0 0 0 6.7984 -0.2712 -2.0314 C 0 0 0 0 0 0 5.5916 0.4002 -1.7505 C 0 0 0 0 0 0 2.6878 0.2639 -1.1345 O 0 0 0 0 0 0 0.1328 1.8504 -0.5377 S 0 0 0 0 0 0 -0.4320 2.8449 -1.8999 C 0 0 0 0 0 0 0.6256 3.4263 -3.0650 S 0 0 0 0 0 0 -1.7916 3.0296 -1.9454 N 0 0 0 0 0 0 -2.4495 3.7805 -3.0240 C 0 0 0 0 0 0 -2.6947 2.5274 -0.9029 C 0 0 0 0 0 0 3.1595 5.3229 2.1302 H 0 0 0 0 0 0 4.6788 5.3951 1.2383 H 0 0 0 0 0 0 3.2084 6.0527 0.5235 H 0 0 0 0 0 0 6.6203 2.1618 1.0143 H 0 0 0 0 0 0 8.7295 0.9741 0.5004 H 0 0 0 0 0 0 8.8530 -0.5821 -1.4368 H 0 0 0 0 0 0 6.8564 -0.9415 -2.8768 H 0 0 0 0 0 0 4.7470 0.2458 -2.4043 H 0 0 0 0 0 0 1.7555 0.1528 -1.2421 H 0 0 0 0 0 0 -2.2409 3.3267 -3.9941 H 0 0 0 0 0 0 -3.5328 3.8162 -2.9116 H 0 0 0 0 0 0 -2.0911 4.8109 -3.0468 H 0 0 0 0 0 0 -2.4133 2.9217 0.0751 H 0 0 0 0 0 0 -3.7304 2.8199 -1.0754 H 0 0 0 0 0 0 -2.6712 1.4377 -0.8594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00332082 > 58.2004 > 0.000103121 > 1 > ZINC00332082-240 $$$$ ZINC00337769 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.3242 -2.7071 -0.5722 C 0 0 0 0 0 0 3.7227 -2.1323 -0.4176 C 0 0 0 0 0 0 4.8303 -3.0019 -0.4775 C 0 0 0 0 0 0 6.1372 -2.5004 -0.3379 C 0 0 0 0 0 0 6.3604 -1.1192 -0.1433 C 0 0 0 0 0 0 5.2466 -0.2511 -0.0831 C 0 0 0 0 0 0 3.9253 -0.7465 -0.2066 C 0 0 0 0 0 0 2.7813 0.0986 -0.1710 N 0 0 0 0 0 0 2.6341 1.3132 0.3850 C 0 0 0 0 0 0 3.5120 1.9229 0.9916 O 0 0 0 0 0 0 1.2509 1.8815 0.2360 C 0 0 0 0 0 0 0.1463 1.1226 0.6872 C 0 0 0 0 0 0 -1.1628 1.6275 0.5872 C 0 0 0 0 0 0 -1.3783 2.9033 0.0332 C 0 0 0 0 0 0 -0.2851 3.6641 -0.4210 C 0 0 0 0 0 0 1.0412 3.1694 -0.3233 C 0 0 0 0 0 0 2.1372 3.8734 -0.7810 O 0 0 0 0 0 0 1.9655 5.2322 -1.1566 C 0 0 0 0 0 0 -3.0067 3.5749 -0.1189 S 0 0 0 0 0 0 -4.0907 2.6851 1.0314 C 0 0 0 0 0 0 7.7344 -0.5931 -0.0121 N 0 3 0 0 0 0 8.6628 -1.3959 -0.0219 O 0 0 0 0 0 0 7.8883 0.6189 0.0942 O 0 5 0 0 0 0 1.8404 -2.3024 -1.4615 H 0 0 0 0 0 0 2.3490 -3.7927 -0.6720 H 0 0 0 0 0 0 1.7139 -2.4689 0.2995 H 0 0 0 0 0 0 4.6868 -4.0619 -0.6313 H 0 0 0 0 0 0 6.9750 -3.1815 -0.3871 H 0 0 0 0 0 0 5.4293 0.8051 0.0509 H 0 0 0 0 0 0 1.9430 -0.2730 -0.5844 H 0 0 0 0 0 0 0.3021 0.1514 1.1345 H 0 0 0 0 0 0 -1.9878 1.0281 0.9391 H 0 0 0 0 0 0 -0.4948 4.6321 -0.8487 H 0 0 0 0 0 0 1.5269 5.8190 -0.3482 H 0 0 0 0 0 0 2.9387 5.6655 -1.3867 H 0 0 0 0 0 0 1.3457 5.3232 -2.0494 H 0 0 0 0 0 0 -4.2159 1.6476 0.7224 H 0 0 0 0 0 0 -3.6792 2.7084 2.0407 H 0 0 0 0 0 0 -5.0748 3.1536 1.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 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 19 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 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00337769 > 24.5611 > 9.03248e-05 > 1 > ZINC00337769-241 $$$$ ZINC00337802 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.4898 8.3653 1.4248 C 0 0 0 0 0 0 3.3707 7.5736 1.0537 O 0 0 0 0 0 0 2.2035 8.2103 0.6815 C 0 0 0 0 0 0 1.9950 9.6017 0.8664 C 0 0 0 0 0 0 0.7798 10.2084 0.4984 C 0 0 0 0 0 0 -0.2531 9.4291 -0.0555 C 0 0 0 0 0 0 -0.0619 8.0479 -0.2417 C 0 0 0 0 0 0 1.1569 7.4305 0.1228 C 0 0 0 0 0 0 1.3276 5.9568 -0.1170 C 0 0 0 0 0 0 2.2609 5.5250 -0.7899 O 0 0 0 0 0 0 0.3651 5.2020 0.4409 N 0 0 0 0 0 0 0.1987 3.7901 0.4151 C 0 0 0 0 0 0 -1.0842 3.2869 0.7160 C 0 0 0 0 0 0 -1.3225 1.9006 0.7233 C 0 0 0 0 0 0 -0.2751 1.0045 0.4389 C 0 0 0 0 0 0 1.0233 1.4842 0.1501 C 0 0 0 0 0 0 1.2504 2.8804 0.1441 C 0 0 0 0 0 0 2.1239 0.5408 -0.1345 N 0 3 0 0 0 0 1.8635 -0.6583 -0.1596 O 0 0 0 0 0 0 3.2468 0.9944 -0.3273 O 0 5 0 0 0 0 0.5823 11.9464 0.7571 S 0 0 0 0 0 0 -0.7987 12.5161 -0.2716 C 0 0 0 0 0 0 4.7532 9.0786 0.6424 H 0 0 0 0 0 0 4.3075 8.9000 2.3576 H 0 0 0 0 0 0 5.3513 7.7162 1.5812 H 0 0 0 0 0 0 2.7567 10.2327 1.2971 H 0 0 0 0 0 0 -1.1927 9.8745 -0.3428 H 0 0 0 0 0 0 -0.8537 7.4638 -0.6883 H 0 0 0 0 0 0 -0.3457 5.7289 0.9209 H 0 0 0 0 0 0 -1.9013 3.9590 0.9367 H 0 0 0 0 0 0 -2.3096 1.5222 0.9476 H 0 0 0 0 0 0 -0.4688 -0.0590 0.4481 H 0 0 0 0 0 0 2.2492 3.2351 -0.0642 H 0 0 0 0 0 0 -0.6448 12.2293 -1.3122 H 0 0 0 0 0 0 -1.7414 12.0954 0.0776 H 0 0 0 0 0 0 -0.8740 13.6025 -0.2232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00337802 > 28.9008 > 7.07614e-05 > 1 > ZINC00337802-242 $$$$ ZINC00340363 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6855 -4.1862 1.4015 C 0 0 0 0 0 0 2.8578 -3.6560 0.7994 O 0 0 0 0 0 0 2.8480 -2.3394 0.3859 C 0 0 0 0 0 0 1.7409 -1.4702 0.5470 C 0 0 0 0 0 0 1.8004 -0.1302 0.0930 C 0 0 0 0 0 0 2.9778 0.3631 -0.5085 C 0 0 0 0 0 0 4.0831 -0.5056 -0.6681 C 0 0 0 0 0 0 4.0161 -1.8402 -0.2283 C 0 0 0 0 0 0 5.3927 -2.8605 -0.4475 Cl 0 0 0 0 0 0 2.9704 1.6852 -0.9097 O 0 0 0 0 0 0 4.1454 2.2098 -1.5128 C 0 0 0 0 0 0 0.7388 0.8033 0.2258 N 0 0 0 0 0 0 -0.5579 0.6058 0.5081 C 0 0 0 0 0 0 -1.0789 -0.4839 0.7319 O 0 0 0 0 0 0 -1.3814 1.8597 0.5375 C 0 0 0 0 0 0 -1.3039 2.7675 -0.5461 C 0 0 0 0 0 0 -2.1156 3.9172 -0.5778 C 0 0 0 0 0 0 -3.0210 4.1660 0.4690 C 0 0 0 0 0 0 -3.1059 3.2686 1.5502 C 0 0 0 0 0 0 -2.2869 2.1182 1.6029 C 0 0 0 0 0 0 -2.3796 1.2396 2.7830 N 0 3 0 0 0 0 -3.4985 0.8797 3.1325 O 0 0 0 0 0 0 -1.3464 0.9899 3.3967 O 0 5 0 0 0 0 1.8533 -5.2334 1.6531 H 0 0 0 0 0 0 1.4390 -3.6618 2.3258 H 0 0 0 0 0 0 0.8326 -4.1439 0.7226 H 0 0 0 0 0 0 0.8475 -1.8297 1.0291 H 0 0 0 0 0 0 5.0023 -0.1764 -1.1259 H 0 0 0 0 0 0 4.3902 1.6820 -2.4356 H 0 0 0 0 0 0 3.9831 3.2573 -1.7668 H 0 0 0 0 0 0 4.9975 2.1647 -0.8331 H 0 0 0 0 0 0 1.0041 1.7558 0.0248 H 0 0 0 0 0 0 -0.6381 2.5727 -1.3755 H 0 0 0 0 0 0 -2.0550 4.6011 -1.4130 H 0 0 0 0 0 0 -3.6517 5.0434 0.4433 H 0 0 0 0 0 0 -3.7981 3.4630 2.3574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00340363 > 7.03633 > 0.00013793 > 1 > ZINC00340363-243 $$$$ ZINC00341126 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.5402 0.4565 2.3404 C 0 0 0 0 0 0 2.2224 -0.1934 2.0251 C 0 0 0 0 0 0 1.6576 -1.4103 2.5007 C 0 0 0 0 0 0 0.4372 -1.5372 1.8903 C 0 0 0 0 0 0 0.2929 -0.3907 1.1190 N 0 0 0 0 0 0 1.3977 0.4009 1.1754 N 0 0 0 0 0 0 -0.8201 -0.0095 0.2428 C 0 0 1 0 0 0 -1.7188 -0.4941 0.6251 H 0 0 0 0 0 0 -1.0994 1.5058 0.2543 C 0 0 0 0 0 0 -0.6063 -0.5164 -1.1917 C 0 0 0 0 0 0 -1.5479 -1.0267 -1.7952 O 0 0 0 0 0 0 0.6353 -0.3666 -1.6859 N 0 0 0 0 0 0 1.1774 -0.7374 -2.9466 C 0 0 0 0 0 0 0.3922 -1.1082 -4.0659 C 0 0 0 0 0 0 1.0094 -1.4527 -5.2845 C 0 0 0 0 0 0 2.4121 -1.4258 -5.4000 C 0 0 0 0 0 0 3.1984 -1.0502 -4.2956 C 0 0 0 0 0 0 2.5828 -0.7052 -3.0768 C 0 0 0 0 0 0 4.9172 -1.0111 -4.4334 Cl 0 0 0 0 0 0 -0.6105 -2.6092 1.9490 C 0 0 0 0 0 0 2.2756 -2.3433 3.4593 N 0 3 0 0 0 0 1.5817 -3.2389 3.9271 O 0 0 0 0 0 0 3.4547 -2.1748 3.7483 O 0 5 0 0 0 0 4.3712 -0.1618 2.0010 H 0 0 0 0 0 0 3.6349 1.4312 1.8608 H 0 0 0 0 0 0 3.6547 0.6058 3.4140 H 0 0 0 0 0 0 -0.2651 2.0755 -0.1566 H 0 0 0 0 0 0 -1.9835 1.7437 -0.3381 H 0 0 0 0 0 0 -1.2752 1.8610 1.2695 H 0 0 0 0 0 0 1.2785 0.0365 -1.0134 H 0 0 0 0 0 0 -0.6863 -1.1307 -4.0191 H 0 0 0 0 0 0 0.4029 -1.7360 -6.1324 H 0 0 0 0 0 0 2.8857 -1.6898 -6.3345 H 0 0 0 0 0 0 3.2047 -0.4192 -2.2413 H 0 0 0 0 0 0 -0.1704 -3.5857 2.1483 H 0 0 0 0 0 0 -1.3343 -2.3993 2.7364 H 0 0 0 0 0 0 -1.1490 -2.7000 1.0058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 27 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 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00341126 > 7_S_5_10_9_8 > 14.5744 > 8.67054e-05 > 1 > 7_S_5_10_9_8 > 7_S_5_10_9_8 > ZINC00341126-244 $$$$ ZINC00342159 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5319 1.7990 0.3362 C 0 0 0 0 0 0 0.2376 1.2398 0.1678 O 0 0 0 0 0 0 0.1300 -0.0773 -0.2290 C 0 0 0 0 0 0 1.2384 -0.9633 -0.2516 C 0 0 0 0 0 0 1.0774 -2.3081 -0.6334 C 0 0 0 0 0 0 -0.1906 -2.7884 -0.9986 C 0 0 0 0 0 0 -1.2978 -1.9242 -0.9806 C 0 0 0 0 0 0 -1.1503 -0.5720 -0.5959 C 0 0 0 0 0 0 -2.3568 0.3224 -0.6184 C 0 0 0 0 0 0 -2.3446 1.3842 -1.2374 O 0 0 0 0 0 0 -3.4033 -0.1650 0.0717 N 0 0 0 0 0 0 -4.7040 0.3763 0.2654 C 0 0 0 0 0 0 -5.0704 1.7023 -0.0684 C 0 0 0 0 0 0 -6.3813 2.1613 0.1669 C 0 0 0 0 0 0 -7.3527 1.3099 0.7441 C 0 0 0 0 0 0 -6.9805 -0.0098 1.0827 C 0 0 0 0 0 0 -5.6703 -0.4701 0.8483 C 0 0 0 0 0 0 -8.7495 1.7657 1.0050 C 0 0 0 0 0 0 -9.6155 1.0483 1.5092 O 0 0 0 0 0 0 -8.9669 3.0402 0.6339 O 0 0 0 0 0 0 -10.2515 3.6069 0.8220 C 0 0 0 0 0 0 -0.3903 -4.4352 -1.4679 Cl 0 0 0 0 0 0 2.0529 1.3493 1.1822 H 0 0 0 0 0 0 2.1369 1.6879 -0.5648 H 0 0 0 0 0 0 1.4368 2.8657 0.5386 H 0 0 0 0 0 0 2.2281 -0.6373 0.0279 H 0 0 0 0 0 0 1.9284 -2.9731 -0.6467 H 0 0 0 0 0 0 -2.2627 -2.3032 -1.2854 H 0 0 0 0 0 0 -3.2309 -1.0568 0.5043 H 0 0 0 0 0 0 -4.3648 2.3952 -0.5013 H 0 0 0 0 0 0 -6.6265 3.1787 -0.1019 H 0 0 0 0 0 0 -7.7049 -0.6784 1.5270 H 0 0 0 0 0 0 -5.4202 -1.4854 1.1196 H 0 0 0 0 0 0 -10.2577 4.6386 0.4708 H 0 0 0 0 0 0 -11.0065 3.0517 0.2638 H 0 0 0 0 0 0 -10.5266 3.6038 1.8775 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00342159 > 13.5349 > 5.89705e-05 > 1 > ZINC00342159-245 $$$$ ZINC00342537 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.9529 9.4959 0.7778 C 0 0 0 0 0 0 2.3268 8.0127 0.7853 C 0 0 0 0 0 0 1.1254 7.2576 0.7595 O 0 0 0 0 0 0 1.2133 5.9070 0.4871 C 0 0 0 0 0 0 2.4048 5.1631 0.6587 C 0 0 0 0 0 0 2.4294 3.7836 0.3917 C 0 0 0 0 0 0 1.2639 3.1252 -0.0414 C 0 0 0 0 0 0 1.3018 1.7382 -0.2949 C 0 0 0 0 0 0 0.1436 1.0650 -0.7250 C 0 0 0 0 0 0 -1.0556 1.7780 -0.9034 C 0 0 0 0 0 0 -1.0979 3.1631 -0.6527 C 0 0 0 0 0 0 0.0596 3.8542 -0.2182 C 0 0 0 0 0 0 0.0409 5.2516 0.0334 C 0 0 0 0 0 0 -1.2051 6.0306 -0.1117 C 0 0 0 0 0 0 -1.4571 7.0743 -0.9416 C 0 0 0 0 0 0 -0.5197 7.5560 -1.9778 C 0 0 0 0 0 0 0.5433 7.0221 -2.2900 O 0 0 0 0 0 0 -0.8799 8.6686 -2.6394 N 0 0 0 0 0 0 -2.0257 9.3753 -2.4997 C 0 0 0 0 0 0 -2.3404 10.7414 -3.3786 S 0 0 0 0 0 0 -2.8997 8.8754 -1.5951 N 0 0 0 0 0 0 -2.7367 7.7900 -0.8207 C 0 0 0 0 0 0 -3.6452 7.4660 -0.0559 O 0 0 0 0 0 0 1.3881 9.7505 -0.1191 H 0 0 0 0 0 0 1.3411 9.7484 1.6441 H 0 0 0 0 0 0 2.8443 10.1228 0.8019 H 0 0 0 0 0 0 2.9014 7.7796 1.6826 H 0 0 0 0 0 0 2.9435 7.7870 -0.0866 H 0 0 0 0 0 0 3.3133 5.6291 1.0066 H 0 0 0 0 0 0 3.3478 3.2323 0.5296 H 0 0 0 0 0 0 2.2191 1.1838 -0.1603 H 0 0 0 0 0 0 0.1759 0.0025 -0.9183 H 0 0 0 0 0 0 -1.9456 1.2625 -1.2347 H 0 0 0 0 0 0 -2.0328 3.6815 -0.8027 H 0 0 0 0 0 0 -1.9588 5.7641 0.6158 H 0 0 0 0 0 0 -0.2224 9.0010 -3.3286 H 0 0 0 0 0 0 -3.7715 9.3713 -1.4852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 M END > ZINC00342537 > -22.7742 > 7.13901e-05 > 1 > ZINC00342537-246 $$$$ ZINC00347284 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.6919 -3.3813 0.5573 C 0 0 0 0 0 0 -0.6936 -2.3008 0.1812 C 0 0 0 0 0 0 -0.9490 -0.9645 0.5563 C 0 0 0 0 0 0 -0.0235 0.0339 0.2082 C 0 0 0 0 0 0 1.1673 -0.2639 -0.5130 C 0 0 0 0 0 0 1.4050 -1.6032 -0.8805 C 0 0 0 0 0 0 0.4856 -2.6208 -0.5389 C 0 0 0 0 0 0 0.7794 -4.0521 -0.9524 C 0 0 0 0 0 0 1.9145 0.8797 -0.7395 N 0 0 0 0 0 0 1.1859 1.8271 -0.1560 C 0 0 0 0 0 0 0.0396 1.4032 0.4061 N 0 0 0 0 0 0 -0.6290 1.9753 0.8911 H 0 0 0 0 0 0 1.4813 3.1820 -0.1102 N 0 0 0 0 0 0 3.0232 3.8832 -0.4554 S 0 0 0 0 0 0 2.7248 5.3010 -0.7072 O 0 0 0 0 0 0 3.9054 3.4852 0.6516 O 0 0 0 0 0 0 3.5638 3.1248 -1.9883 C 0 0 0 0 0 0 4.6034 2.1734 -1.9778 C 0 0 0 0 0 0 5.0145 1.5770 -3.1874 C 0 0 0 0 0 0 4.3889 1.9365 -4.3984 C 0 0 0 0 0 0 3.3539 2.8939 -4.4046 C 0 0 0 0 0 0 2.9393 3.4915 -3.1966 C 0 0 0 0 0 0 4.8909 1.2044 -5.8763 Cl 0 0 0 0 0 0 -2.0793 -3.8710 -0.3364 H 0 0 0 0 0 0 -1.2192 -4.1350 1.1875 H 0 0 0 0 0 0 -2.5396 -2.9717 1.1069 H 0 0 0 0 0 0 -1.8433 -0.7112 1.1042 H 0 0 0 0 0 0 2.3062 -1.8305 -1.4277 H 0 0 0 0 0 0 -0.0108 -4.4331 -1.5996 H 0 0 0 0 0 0 1.7208 -4.1268 -1.4972 H 0 0 0 0 0 0 0.8503 -4.6962 -0.0757 H 0 0 0 0 0 0 0.8591 3.8094 0.3650 H 0 0 0 0 0 0 5.0653 1.8975 -1.0410 H 0 0 0 0 0 0 5.8048 0.8408 -3.1862 H 0 0 0 0 0 0 2.8792 3.1668 -5.3357 H 0 0 0 0 0 0 2.1477 4.2261 -3.1850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00347284 > -30.0351 > 7.64129e-05 > 1 > ZINC00347284-247 $$$$ ZINC00347897 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4529 3.4930 2.5685 C 0 0 0 0 0 0 -0.8910 3.0281 1.2172 C 0 0 1 0 0 0 0.0836 3.4994 1.0797 H 0 0 0 0 0 0 -0.6620 1.5020 1.1904 C 0 0 0 0 0 0 -0.0312 1.0235 -0.1323 C 0 0 0 0 0 0 -0.7005 1.6218 -1.3455 C 0 0 0 0 0 0 -1.4927 2.7328 -1.2199 C 0 0 0 0 0 0 -2.1801 3.2152 -2.7370 S 0 0 0 0 0 0 -1.4049 1.8880 -3.5803 C 0 0 0 0 0 0 -0.6217 1.1526 -2.7065 C 0 0 0 0 0 0 0.1820 -0.0283 -3.1653 C 0 0 0 0 0 0 -0.1696 -0.7708 -4.0774 O 0 0 0 0 0 0 1.3729 -0.1734 -2.5983 N 0 0 0 0 0 0 -1.5857 1.6226 -4.9034 N 0 0 0 0 0 0 -2.0675 2.4072 -5.8829 C 0 0 0 0 0 0 -2.4122 3.5790 -5.7419 O 0 0 0 0 0 0 -2.1422 1.7316 -7.2227 C 0 0 0 0 0 0 -1.0629 0.9333 -7.6743 C 0 0 0 0 0 0 -1.1113 0.3091 -8.9362 C 0 0 0 0 0 0 -2.2373 0.4814 -9.7623 C 0 0 0 0 0 0 -3.3119 1.2782 -9.3244 C 0 0 0 0 0 0 -3.2692 1.9037 -8.0628 C 0 0 0 0 0 0 -4.3337 2.6440 -7.6705 F 0 0 0 0 0 0 -1.7890 3.4728 0.0436 C 0 0 0 0 0 0 -2.4246 3.0419 2.7726 H 0 0 0 0 0 0 -0.7841 3.2257 3.3872 H 0 0 0 0 0 0 -1.5791 4.5760 2.5888 H 0 0 0 0 0 0 -1.6238 1.0035 1.3211 H 0 0 0 0 0 0 -0.0396 1.1892 2.0295 H 0 0 0 0 0 0 -0.0701 -0.0660 -0.1665 H 0 0 0 0 0 0 1.0239 1.2971 -0.1286 H 0 0 0 0 0 0 1.6799 0.4973 -1.9142 H 0 0 0 0 0 0 1.9604 -0.9291 -2.9104 H 0 0 0 0 0 0 -1.3098 0.6930 -5.1918 H 0 0 0 0 0 0 -0.1838 0.8030 -7.0590 H 0 0 0 0 0 0 -0.2824 -0.2980 -9.2721 H 0 0 0 0 0 0 -2.2777 0.0055 -10.7313 H 0 0 0 0 0 0 -4.1792 1.4131 -9.9536 H 0 0 0 0 0 0 -1.6886 4.5467 -0.1195 H 0 0 0 0 0 0 -2.8358 3.3019 0.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00347897 > 2_S_24_4_1_3 > 5.27217 > 0.000113759 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC00347897-248 $$$$ ZINC00347899 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1156 -2.4129 -4.6908 C 0 0 0 0 0 0 -3.4947 -1.6238 -3.5291 C 0 0 2 0 0 0 -3.8071 -0.5828 -3.6266 H 0 0 0 0 0 0 -1.9524 -1.6395 -3.5902 C 0 0 0 0 0 0 -1.3095 -0.7934 -2.4735 C 0 0 0 0 0 0 -1.9289 -1.0484 -1.1212 C 0 0 0 0 0 0 -3.1506 -1.6615 -1.0253 C 0 0 0 0 0 0 -3.6406 -1.8791 0.6236 S 0 0 0 0 0 0 -2.1663 -1.1441 1.2232 C 0 0 0 0 0 0 -1.3748 -0.7202 0.1689 C 0 0 0 0 0 0 -0.0630 -0.0271 0.3917 C 0 0 0 0 0 0 0.6709 -0.2624 1.3472 O 0 0 0 0 0 0 0.2241 0.9543 -0.4539 N 0 0 0 0 0 0 -1.8541 -1.0415 2.5445 N 0 0 0 0 0 0 -2.6432 -1.1434 3.6280 C 0 0 0 0 0 0 -3.8594 -1.3221 3.5998 O 0 0 0 0 0 0 -1.9093 -1.0001 4.9311 C 0 0 0 0 0 0 -0.9347 0.0157 5.0868 C 0 0 0 0 0 0 -0.2522 0.1737 6.3090 C 0 0 0 0 0 0 -0.5415 -0.6790 7.3902 C 0 0 0 0 0 0 -1.5132 -1.6874 7.2466 C 0 0 0 0 0 0 -2.1977 -1.8505 6.0262 C 0 0 0 0 0 0 -3.1095 -2.8470 5.9231 F 0 0 0 0 0 0 -3.9987 -2.1316 -2.1619 C 0 0 0 0 0 0 -5.2047 -2.3674 -4.6577 H 0 0 0 0 0 0 -3.8001 -2.0114 -5.6542 H 0 0 0 0 0 0 -3.8265 -3.4640 -4.6583 H 0 0 0 0 0 0 -1.6108 -2.6710 -3.4899 H 0 0 0 0 0 0 -1.6001 -1.2944 -4.5629 H 0 0 0 0 0 0 -0.2377 -0.9948 -2.4527 H 0 0 0 0 0 0 -1.4231 0.2595 -2.7315 H 0 0 0 0 0 0 1.0756 1.4724 -0.3114 H 0 0 0 0 0 0 -0.4322 1.1901 -1.1790 H 0 0 0 0 0 0 -0.8786 -0.8551 2.7373 H 0 0 0 0 0 0 -0.7114 0.6892 4.2714 H 0 0 0 0 0 0 0.4897 0.9522 6.4181 H 0 0 0 0 0 0 -0.0213 -0.5603 8.3296 H 0 0 0 0 0 0 -1.7385 -2.3455 8.0726 H 0 0 0 0 0 0 -4.0002 -3.2224 -2.1540 H 0 0 0 0 0 0 -5.0344 -1.8263 -2.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00347899 > 2_R_24_4_1_3 > 5.27217 > 0.000100967 > 1 > 2_R_24_4_1_3 > 2_R_24_4_1_3 > ZINC00347899-249 $$$$ ZINC00348146 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.1590 2.6695 -0.1248 C 0 0 0 0 0 0 3.1374 2.0491 -0.8905 O 0 0 0 0 0 0 1.8227 2.2633 -0.5312 C 0 0 0 0 0 0 1.4275 3.0829 0.5548 C 0 0 0 0 0 0 0.0648 3.2565 0.8627 C 0 0 0 0 0 0 -0.9325 2.6150 0.1011 C 0 0 0 0 0 0 -0.5414 1.8009 -0.9881 C 0 0 0 0 0 0 0.8215 1.6271 -1.2982 C 0 0 0 0 0 0 1.2565 0.6252 -2.6370 Cl 0 0 0 0 0 0 -2.2839 2.8505 0.4733 N 0 0 0 0 0 0 -3.4314 2.2061 0.0384 C 0 0 0 0 0 0 -3.5089 1.2876 -0.7757 O 0 0 0 0 0 0 -4.4774 2.7666 0.6800 O 0 0 0 0 0 0 -5.7638 2.3406 0.4458 C 0 0 0 0 0 0 -6.3572 2.4312 -0.8334 C 0 0 0 0 0 0 -7.6863 2.0124 -1.0287 C 0 0 0 0 0 0 -8.4353 1.5116 0.0537 C 0 0 0 0 0 0 -7.8605 1.4288 1.3449 C 0 0 0 0 0 0 -6.5243 1.8520 1.5273 C 0 0 0 0 0 0 -8.6212 0.9095 2.5167 C 0 0 0 0 0 0 -8.1534 0.8414 3.6545 O 0 0 0 0 0 0 -9.8718 0.5244 2.2053 O 0 0 0 0 0 0 -10.7096 0.0045 3.2226 C 0 0 0 0 0 0 4.0822 3.7569 -0.1637 H 0 0 0 0 0 0 4.1343 2.3404 0.9149 H 0 0 0 0 0 0 5.1309 2.3939 -0.5339 H 0 0 0 0 0 0 2.1524 3.5925 1.1697 H 0 0 0 0 0 0 -0.2056 3.8877 1.6968 H 0 0 0 0 0 0 -1.2640 1.2983 -1.6118 H 0 0 0 0 0 0 -2.4586 3.5510 1.1755 H 0 0 0 0 0 0 -5.7895 2.8127 -1.6700 H 0 0 0 0 0 0 -8.1308 2.0740 -2.0115 H 0 0 0 0 0 0 -9.4538 1.1945 -0.1212 H 0 0 0 0 0 0 -6.0715 1.7977 2.5075 H 0 0 0 0 0 0 -10.2735 -0.8926 3.6641 H 0 0 0 0 0 0 -10.8647 0.7408 4.0123 H 0 0 0 0 0 0 -11.6815 -0.2585 2.8057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00348146 > 9.11805 > 0.000155437 > 1 > ZINC00348146-250 $$$$ ZINC00355575 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.8292 -0.3424 2.6064 C 0 0 0 0 0 0 1.5386 1.0142 2.5285 C 0 0 0 0 0 0 1.6152 1.4943 1.1580 N 0 0 0 0 0 0 0.7565 2.3092 0.4318 C 0 0 0 0 0 0 1.2921 2.4256 -0.8231 C 0 0 0 0 0 0 2.4893 1.6639 -0.7889 C 0 0 0 0 0 0 2.6767 1.1100 0.4019 N 0 0 0 0 0 0 0.6879 3.2879 -2.1977 Cl 0 0 0 0 0 0 -0.5312 2.8847 0.9120 C 0 0 0 0 0 0 -1.1071 2.4043 1.8872 O 0 0 0 0 0 0 -0.9734 3.9701 0.2514 N 0 0 0 0 0 0 -2.1508 4.7406 0.4549 C 0 0 0 0 0 0 -2.8514 4.7939 1.6807 C 0 0 0 0 0 0 -3.9956 5.6013 1.8068 C 0 0 0 0 0 0 -4.4604 6.3735 0.7210 C 0 0 0 0 0 0 -3.7638 6.3290 -0.5199 C 0 0 0 0 0 0 -2.6099 5.5188 -0.6266 C 0 0 0 0 0 0 -4.1888 7.1018 -1.7062 N 0 3 0 0 0 0 -3.3084 7.5372 -2.4416 O 0 0 0 0 0 0 -5.3870 7.2469 -1.9223 O 0 5 0 0 0 0 -5.6873 7.2467 0.9367 C 0 0 0 0 0 0 -0.1955 -0.2722 2.2405 H 0 0 0 0 0 0 1.3498 -1.0903 2.0074 H 0 0 0 0 0 0 0.7920 -0.7033 3.6340 H 0 0 0 0 0 0 2.5513 0.9270 2.9251 H 0 0 0 0 0 0 1.0316 1.7539 3.1481 H 0 0 0 0 0 0 3.2119 1.4936 -1.5740 H 0 0 0 0 0 0 -0.4272 4.2004 -0.5673 H 0 0 0 0 0 0 -2.5261 4.2333 2.5449 H 0 0 0 0 0 0 -4.5127 5.6274 2.7556 H 0 0 0 0 0 0 -2.0821 5.4931 -1.5696 H 0 0 0 0 0 0 -6.5502 6.8263 0.4188 H 0 0 0 0 0 0 -5.9404 7.3267 1.9943 H 0 0 0 0 0 0 -5.5178 8.2574 0.5640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00355575 > 34.3411 > 0.000152015 > 1 > ZINC00355575-251 $$$$ ZINC00355692 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.9161 9.8806 1.8828 C 0 0 0 0 0 0 5.6083 8.8478 1.1329 N 0 0 0 0 0 0 5.1300 7.6668 0.5829 C 0 0 0 0 0 0 6.1940 7.0570 -0.0261 C 0 0 0 0 0 0 7.2963 7.9229 0.1991 C 0 0 0 0 0 0 6.9382 8.9940 0.8957 N 0 0 0 0 0 0 6.2662 5.3050 -1.0429 Br 0 0 0 0 0 0 3.7218 7.1825 0.6353 C 0 0 0 0 0 0 2.8310 7.8833 1.1179 O 0 0 0 0 0 0 3.4917 5.9509 0.1542 N 0 0 0 0 0 0 2.2817 5.3422 0.1327 N 0 0 0 0 0 0 2.2256 4.1697 -0.3918 C 0 0 0 0 0 0 0.9916 3.3581 -0.4999 C 0 0 0 0 0 0 1.0940 2.1647 -1.2518 C 0 0 0 0 0 0 -0.0141 1.3172 -1.4261 C 0 0 0 0 0 0 -1.2460 1.6548 -0.8445 C 0 0 0 0 0 0 -1.3661 2.8354 -0.0899 C 0 0 0 0 0 0 -0.2576 3.7030 0.0962 C 0 0 0 0 0 0 -0.3513 4.8594 0.8451 O 0 0 0 0 0 0 -1.6128 5.2541 1.3624 C 0 0 0 0 0 0 4.4493 9.4447 2.7665 H 0 0 0 0 0 0 5.6118 10.6584 2.2001 H 0 0 0 0 0 0 4.1435 10.3321 1.2598 H 0 0 0 0 0 0 8.3243 7.8124 -0.1143 H 0 0 0 0 0 0 4.2637 5.4287 -0.2385 H 0 0 0 0 0 0 3.1375 3.7279 -0.7974 H 0 0 0 0 0 0 2.0326 1.8876 -1.7098 H 0 0 0 0 0 0 0.0815 0.4100 -2.0056 H 0 0 0 0 0 0 -2.1013 1.0072 -0.9741 H 0 0 0 0 0 0 -2.3304 3.0506 0.3430 H 0 0 0 0 0 0 -1.9909 4.5316 2.0866 H 0 0 0 0 0 0 -1.5032 6.2084 1.8776 H 0 0 0 0 0 0 -2.3463 5.3925 0.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00355692 > 41.5863 > 7.44918e-05 > 1 > ZINC00355692-252 $$$$ ZINC00355910 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.7204 12.6045 -1.0464 C 0 0 0 0 0 0 -2.0583 11.4419 -0.1628 C 0 0 0 0 0 0 -1.6277 10.0912 -0.2549 C 0 0 0 0 0 0 -2.2272 9.4499 0.7961 C 0 0 0 0 0 0 -2.9739 10.4044 1.4712 N 0 0 0 0 0 0 -2.8647 11.6202 0.8753 N 0 0 0 0 0 0 -3.8040 10.2807 2.6558 C 0 0 0 0 0 0 -2.1034 8.0115 1.1648 C 0 0 0 0 0 0 -2.6504 7.5661 2.1751 O 0 0 0 0 0 0 -1.3828 7.2369 0.3391 N 0 0 0 0 0 0 -1.1697 5.9106 0.5147 N 0 0 0 0 0 0 -0.4438 5.3148 -0.3630 C 0 0 0 0 0 0 -0.1401 3.8779 -0.2837 C 0 0 0 0 0 0 -0.6322 3.0701 0.7682 C 0 0 0 0 0 0 -0.3231 1.6963 0.8157 C 0 0 0 0 0 0 0.4793 1.1176 -0.1860 C 0 0 0 0 0 0 0.9727 1.9161 -1.2362 C 0 0 0 0 0 0 0.6638 3.2888 -1.2836 C 0 0 0 0 0 0 1.7509 1.3700 -2.2135 O 0 0 0 0 0 0 -0.3856 9.3502 -1.6753 Br 0 0 0 0 0 0 -1.0099 13.2702 -0.5570 H 0 0 0 0 0 0 -1.2760 12.2728 -1.9845 H 0 0 0 0 0 0 -2.6107 13.1853 -1.2880 H 0 0 0 0 0 0 -3.1951 9.9547 3.4993 H 0 0 0 0 0 0 -4.2658 11.2372 2.9038 H 0 0 0 0 0 0 -4.5899 9.5458 2.4798 H 0 0 0 0 0 0 -0.9525 7.6598 -0.4735 H 0 0 0 0 0 0 -0.0285 5.8744 -1.2035 H 0 0 0 0 0 0 -1.2498 3.4996 1.5453 H 0 0 0 0 0 0 -0.7034 1.0875 1.6230 H 0 0 0 0 0 0 0.7083 0.0631 -0.1369 H 0 0 0 0 0 0 1.0509 3.8862 -2.0966 H 0 0 0 0 0 0 1.9095 0.4448 -2.1051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00355910 > 18.9847 > 0.000115336 > 1 > ZINC00355910-253 $$$$ ZINC00359364 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.2965 -5.1030 0.5649 C 0 0 0 0 0 0 -4.3994 -4.3765 -0.7811 C 0 0 0 0 0 0 -4.6315 -2.8867 -0.6146 C 0 0 0 0 0 0 -5.9233 -2.3816 -0.3829 C 0 0 0 0 0 0 -6.0883 -0.9961 -0.2406 C 0 0 0 0 0 0 -4.9608 -0.1553 -0.3332 C 0 0 0 0 0 0 -3.7138 -0.6456 -0.5586 N 0 0 0 0 0 0 -3.5627 -1.9759 -0.6949 C 0 0 0 0 0 0 -5.1144 1.3387 -0.1880 C 0 0 0 0 0 0 -6.2133 1.8743 -0.0301 O 0 0 0 0 0 0 -3.9518 1.9998 -0.2498 N 0 0 0 0 0 0 -3.7861 3.3472 -0.1759 N 0 0 0 0 0 0 -2.6098 3.8610 -0.3084 C 0 0 0 0 0 0 -1.3662 3.1409 -0.6635 C 0 0 0 0 0 0 -1.3596 2.2102 -1.7367 C 0 0 0 0 0 0 -0.1587 1.5563 -2.0479 C 0 0 0 0 0 0 1.0023 1.8061 -1.3507 C 0 0 0 0 0 0 1.0407 2.7312 -0.2979 C 0 0 0 0 0 0 -0.1544 3.4063 0.0427 C 0 0 0 0 0 0 -0.0962 4.5469 1.3433 Cl 0 0 0 0 0 0 2.0082 1.0477 -1.8547 O 0 0 0 0 0 0 1.4408 0.3037 -2.9029 C 0 0 0 0 0 0 0.0803 0.6354 -3.0147 O 0 0 0 0 0 0 -5.2107 -4.9881 1.1481 H 0 0 0 0 0 0 -4.1286 -6.1704 0.4194 H 0 0 0 0 0 0 -3.4696 -4.7151 1.1607 H 0 0 0 0 0 0 -5.2147 -4.7993 -1.3701 H 0 0 0 0 0 0 -3.4891 -4.5390 -1.3602 H 0 0 0 0 0 0 -6.7743 -3.0438 -0.3144 H 0 0 0 0 0 0 -7.0673 -0.5725 -0.0621 H 0 0 0 0 0 0 -2.5552 -2.3229 -0.8724 H 0 0 0 0 0 0 -3.1355 1.4141 -0.3764 H 0 0 0 0 0 0 -2.5157 4.9334 -0.1332 H 0 0 0 0 0 0 -2.2485 2.0066 -2.3164 H 0 0 0 0 0 0 1.9593 2.9220 0.2365 H 0 0 0 0 0 0 1.9531 0.5365 -3.8374 H 0 0 0 0 0 0 1.5423 -0.7620 -2.6931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 23 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 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00359364 > 9.62706 > 6.9818e-05 > 1 > ZINC00359364-254 $$$$ ZINC00359366 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -9.1284 -4.5960 -1.5237 C 0 0 0 0 0 0 -8.8174 -4.0125 -0.1406 C 0 0 0 0 0 0 -7.3751 -3.5585 -0.0185 C 0 0 0 0 0 0 -6.3531 -4.4800 0.2703 C 0 0 0 0 0 0 -5.0358 -4.0111 0.3775 C 0 0 0 0 0 0 -4.7754 -2.6378 0.1943 C 0 0 0 0 0 0 -5.7650 -1.7488 -0.0824 N 0 0 0 0 0 0 -7.0270 -2.2059 -0.1844 C 0 0 0 0 0 0 -3.3644 -2.1138 0.3050 C 0 0 0 0 0 0 -2.4130 -2.8508 0.5719 O 0 0 0 0 0 0 -3.2628 -0.7951 0.0908 N 0 0 0 0 0 0 -2.1150 -0.0721 0.1157 N 0 0 0 0 0 0 -2.2173 1.1919 -0.0863 C 0 0 0 0 0 0 -1.0648 2.1129 -0.0887 C 0 0 0 0 0 0 -1.3259 3.4360 0.3507 C 0 0 0 0 0 0 -0.2690 4.3565 0.3842 C 0 0 0 0 0 0 1.0044 4.0078 -0.0036 C 0 0 0 0 0 0 1.3025 2.7159 -0.4574 C 0 0 0 0 0 0 0.2604 1.7602 -0.5067 C 0 0 0 0 0 0 0.6697 0.1990 -1.1330 Cl 0 0 0 0 0 0 1.8291 5.0777 0.1249 O 0 0 0 0 0 0 1.0294 6.1225 0.6171 C 0 0 0 0 0 0 -0.2875 5.6568 0.7710 O 0 0 0 0 0 0 -8.5040 -5.4641 -1.7371 H 0 0 0 0 0 0 -10.1696 -4.9133 -1.5872 H 0 0 0 0 0 0 -8.9571 -3.8602 -2.3101 H 0 0 0 0 0 0 -9.0219 -4.7563 0.6309 H 0 0 0 0 0 0 -9.4810 -3.1710 0.0640 H 0 0 0 0 0 0 -6.5734 -5.5289 0.4061 H 0 0 0 0 0 0 -4.2246 -4.6918 0.5972 H 0 0 0 0 0 0 -7.7825 -1.4665 -0.4067 H 0 0 0 0 0 0 -4.1360 -0.3256 -0.1128 H 0 0 0 0 0 0 -3.2034 1.6345 -0.2386 H 0 0 0 0 0 0 -2.3119 3.7412 0.6693 H 0 0 0 0 0 0 2.3033 2.4596 -0.7710 H 0 0 0 0 0 0 1.4156 6.4560 1.5813 H 0 0 0 0 0 0 1.0443 6.9575 -0.0846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 23 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 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00359366 > 10.031 > 6.27861e-05 > 1 > ZINC00359366-255 $$$$ ZINC00360405 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -1.2342 -3.6008 -1.7125 C 0 0 0 0 0 0 -2.2360 -4.7720 -1.6555 C 0 0 0 0 0 0 -1.5308 -6.0110 -2.2463 C 0 0 0 0 0 0 -3.4374 -4.4628 -2.5743 C 0 0 0 0 0 0 -2.6918 -5.1489 -0.2045 C 0 0 0 0 0 0 -3.1460 -4.0785 0.8398 C 0 0 0 0 0 0 -3.6066 -4.8414 2.1026 C 0 0 0 0 0 0 -4.3167 -3.2151 0.3261 C 0 0 0 0 0 0 -1.9924 -3.2383 1.1747 N 0 0 0 0 0 0 -1.9046 -2.2113 2.0364 C 0 0 0 0 0 0 -2.8284 -1.8209 2.7446 O 0 0 0 0 0 0 -0.5539 -1.5599 2.0802 C 0 0 0 0 0 0 0.5875 -2.3677 2.2903 C 0 0 0 0 0 0 1.8753 -1.7953 2.3683 C 0 0 0 0 0 0 2.0226 -0.3988 2.2346 C 0 0 0 0 0 0 0.8918 0.4116 2.0244 C 0 0 0 0 0 0 -0.3952 -0.1560 1.9467 C 0 0 0 0 0 0 -1.7270 0.9048 1.6413 Cl 0 0 0 0 0 0 3.0064 -2.6140 2.5809 N 0 0 0 0 0 0 3.2277 -3.8512 2.1203 C 0 0 0 0 0 0 4.4090 -4.3400 2.5090 N 0 0 0 0 0 0 4.9907 -3.3354 3.2825 N 0 0 0 0 0 0 4.1070 -2.3322 3.2890 C 0 0 0 0 0 0 -0.3602 -3.7845 -1.0874 H 0 0 0 0 0 0 -0.8720 -3.4440 -2.7296 H 0 0 0 0 0 0 -1.6897 -2.6605 -1.4004 H 0 0 0 0 0 0 -2.1902 -6.8802 -2.2551 H 0 0 0 0 0 0 -1.2091 -5.8410 -3.2749 H 0 0 0 0 0 0 -0.6424 -6.2825 -1.6746 H 0 0 0 0 0 0 -3.9253 -3.5215 -2.3337 H 0 0 0 0 0 0 -3.1263 -4.3830 -3.6168 H 0 0 0 0 0 0 -4.1934 -5.2473 -2.5254 H 0 0 0 0 0 0 -1.8785 -5.7082 0.2617 H 0 0 0 0 0 0 -3.4930 -5.8843 -0.3003 H 0 0 0 0 0 0 -3.9620 -4.1680 2.8836 H 0 0 0 0 0 0 -4.4306 -5.5194 1.8774 H 0 0 0 0 0 0 -2.8006 -5.4379 2.5313 H 0 0 0 0 0 0 -3.9911 -2.4882 -0.4166 H 0 0 0 0 0 0 -5.1024 -3.8289 -0.1150 H 0 0 0 0 0 0 -4.7766 -2.6427 1.1329 H 0 0 0 0 0 0 -1.1658 -3.4133 0.6272 H 0 0 0 0 0 0 0.4623 -3.4333 2.4216 H 0 0 0 0 0 0 2.9985 0.0626 2.2816 H 0 0 0 0 0 0 1.0091 1.4801 1.9150 H 0 0 0 0 0 0 2.5386 -4.4004 1.4955 H 0 0 0 0 0 0 4.2706 -1.4034 3.8162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 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 42 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 46 1 0 0 0 M END > ZINC00360405 > 29.1705 > 9.04607e-05 > 1 > ZINC00360405-256 $$$$ ZINC00361236 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.5815 5.6624 4.4861 C 0 0 0 0 0 0 1.5770 4.6882 3.3262 C 0 0 0 0 0 0 1.7028 3.3028 3.5664 C 0 0 0 0 0 0 1.7001 2.3965 2.4872 C 0 0 0 0 0 0 1.5741 2.8806 1.1713 C 0 0 0 0 0 0 1.4535 4.2617 0.9233 C 0 0 0 0 0 0 1.4550 5.1664 2.0037 C 0 0 0 0 0 0 1.5363 1.7185 -0.1920 S 0 0 0 0 0 0 2.4071 0.5759 0.1171 O 0 0 0 0 0 0 1.6274 2.4357 -1.4720 O 0 0 0 0 0 0 -0.0593 1.0721 -0.1231 N 0 0 0 0 0 0 -1.2266 1.7147 0.0669 C 0 0 0 0 0 0 -1.4375 2.9838 -0.5113 C 0 0 0 0 0 0 -2.6521 3.6602 -0.3209 C 0 0 0 0 0 0 -3.6797 3.0633 0.4333 C 0 0 0 0 0 0 -3.4961 1.7815 1.0038 C 0 0 0 0 0 0 -2.2557 1.1088 0.8345 C 0 0 0 0 0 0 -2.0279 -0.2590 1.4755 C 0 0 0 0 0 0 -4.6303 1.1392 1.7950 C 0 0 0 0 0 0 -4.8504 3.7456 0.6005 O 0 0 0 0 0 0 -2.8848 5.2246 -1.0172 Cl 0 0 0 0 0 0 2.5995 5.9899 4.6988 H 0 0 0 0 0 0 0.9784 6.5421 4.2590 H 0 0 0 0 0 0 1.1743 5.2006 5.3861 H 0 0 0 0 0 0 1.8022 2.9304 4.5761 H 0 0 0 0 0 0 1.7945 1.3340 2.6574 H 0 0 0 0 0 0 1.3594 4.6183 -0.0922 H 0 0 0 0 0 0 1.3630 6.2261 1.8117 H 0 0 0 0 0 0 -0.0574 0.0893 0.0909 H 0 0 0 0 0 0 -0.6745 3.4509 -1.1156 H 0 0 0 0 0 0 -2.5863 -0.3716 2.4040 H 0 0 0 0 0 0 -2.3383 -1.0492 0.7915 H 0 0 0 0 0 0 -0.9830 -0.4218 1.7384 H 0 0 0 0 0 0 -4.4262 1.2018 2.8637 H 0 0 0 0 0 0 -5.5904 1.6213 1.6125 H 0 0 0 0 0 0 -4.7521 0.0914 1.5216 H 0 0 0 0 0 0 -4.8218 4.5784 0.1492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00361236 > -16.9882 > 7.19859e-05 > 1 > ZINC00361236-257 $$$$ ZINC00362176 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 12.3894 -3.6337 -0.1152 C 0 0 0 0 0 0 11.7762 -2.3074 -0.1189 N 0 0 0 0 0 0 12.7341 -1.2038 -0.1013 C 0 0 0 0 0 0 10.4317 -2.1145 -0.1363 C 0 0 0 0 0 0 9.5495 -3.1718 -0.4623 C 0 0 0 0 0 0 8.1550 -2.9733 -0.4818 C 0 0 0 0 0 0 7.6060 -1.7117 -0.1742 C 0 0 0 0 0 0 8.4792 -0.6509 0.1525 C 0 0 0 0 0 0 9.8732 -0.8511 0.1703 C 0 0 0 0 0 0 6.1455 -1.5330 -0.2013 C 0 0 0 0 0 0 5.5892 -0.4081 0.0775 N 0 0 0 0 0 0 4.2365 -0.3454 0.0248 N 0 0 0 0 0 0 3.5287 0.7797 0.2217 C 0 0 0 0 0 0 4.0458 1.8808 0.3984 O 0 0 0 0 0 0 2.0613 0.6154 0.1664 C 0 0 0 0 0 0 1.1514 1.4840 -0.3588 C 0 0 0 0 0 0 -0.1103 0.8573 -0.1616 C 0 0 0 0 0 0 0.0181 -0.3194 0.4535 N 0 0 0 0 0 0 1.3509 -0.4584 0.6574 N 0 0 0 0 0 0 1.7371 -1.2375 1.1731 H 0 0 0 0 0 0 1.4798 3.2584 -1.2716 Br 0 0 0 0 0 0 12.3577 -4.0715 -1.1136 H 0 0 0 0 0 0 13.4317 -3.6020 0.2049 H 0 0 0 0 0 0 11.8670 -4.3011 0.5715 H 0 0 0 0 0 0 12.7970 -0.7689 0.8970 H 0 0 0 0 0 0 13.7352 -1.5248 -0.3918 H 0 0 0 0 0 0 12.4370 -0.4206 -0.8002 H 0 0 0 0 0 0 9.9277 -4.1504 -0.7141 H 0 0 0 0 0 0 7.5123 -3.8024 -0.7387 H 0 0 0 0 0 0 8.0875 0.3274 0.3935 H 0 0 0 0 0 0 10.5012 -0.0143 0.4344 H 0 0 0 0 0 0 5.5351 -2.3965 -0.4705 H 0 0 0 0 0 0 3.7605 -1.1989 -0.2182 H 0 0 0 0 0 0 -1.0934 1.2083 -0.4410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00362176 > 36.8577 > 7.0438e-05 > 1 > ZINC00362176-258 $$$$ ZINC00362186 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 12.5808 -1.5109 -1.3265 C 0 0 0 0 0 0 11.9095 -2.2875 -0.1841 C 0 0 0 0 0 0 12.5337 -1.9478 1.1775 C 0 0 0 0 0 0 10.4019 -2.0735 -0.1752 C 0 0 0 0 0 0 9.5306 -3.1631 -0.3829 C 0 0 0 0 0 0 8.1351 -2.9703 -0.3765 C 0 0 0 0 0 0 7.5896 -1.6861 -0.1621 C 0 0 0 0 0 0 8.4647 -0.5953 0.0456 C 0 0 0 0 0 0 9.8597 -0.7883 0.0390 C 0 0 0 0 0 0 6.1279 -1.5158 -0.1604 C 0 0 0 0 0 0 5.5713 -0.3739 0.0370 N 0 0 0 0 0 0 4.2172 -0.3241 0.0200 N 0 0 0 0 0 0 3.5052 0.8090 0.1423 C 0 0 0 0 0 0 4.0167 1.9248 0.2084 O 0 0 0 0 0 0 2.0384 0.6302 0.1473 C 0 0 0 0 0 0 1.1042 1.4455 -0.4192 C 0 0 0 0 0 0 -0.1445 0.8283 -0.1305 C 0 0 0 0 0 0 0.0144 -0.2920 0.5759 N 0 0 0 0 0 0 1.3542 -0.4040 0.7481 N 0 0 0 0 0 0 1.7641 -1.1346 1.3140 H 0 0 0 0 0 0 1.3864 3.1400 -1.4861 Br 0 0 0 0 0 0 12.4526 -0.4342 -1.2137 H 0 0 0 0 0 0 13.6514 -1.7134 -1.3637 H 0 0 0 0 0 0 12.1590 -1.7951 -2.2912 H 0 0 0 0 0 0 12.0939 -3.3475 -0.3656 H 0 0 0 0 0 0 12.0788 -2.5390 1.9730 H 0 0 0 0 0 0 13.6035 -2.1577 1.1829 H 0 0 0 0 0 0 12.4029 -0.8956 1.4311 H 0 0 0 0 0 0 9.9280 -4.1539 -0.5492 H 0 0 0 0 0 0 7.4875 -3.8197 -0.5386 H 0 0 0 0 0 0 8.0723 0.3987 0.2104 H 0 0 0 0 0 0 10.5114 0.0584 0.1989 H 0 0 0 0 0 0 5.5162 -2.4023 -0.3358 H 0 0 0 0 0 0 3.7424 -1.1984 -0.1346 H 0 0 0 0 0 0 -1.1392 1.1478 -0.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00362186 > 35.267 > 0.000144486 > 1 > ZINC00362186-259 $$$$ ZINC00362304 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 14.0938 -1.6859 -0.1018 C 0 0 0 0 0 0 12.6632 -1.1517 -0.0144 C 0 0 0 0 0 0 11.7685 -2.2296 -0.2489 O 0 0 0 0 0 0 10.4153 -1.9740 -0.2213 C 0 0 0 0 0 0 9.5571 -3.0636 -0.4651 C 0 0 0 0 0 0 8.1584 -2.8986 -0.4575 C 0 0 0 0 0 0 7.5902 -1.6327 -0.2036 C 0 0 0 0 0 0 8.4471 -0.5357 0.0415 C 0 0 0 0 0 0 9.8460 -0.7021 0.0333 C 0 0 0 0 0 0 6.1258 -1.4868 -0.2007 C 0 0 0 0 0 0 5.5517 -0.3612 0.0358 N 0 0 0 0 0 0 4.1971 -0.3294 0.0154 N 0 0 0 0 0 0 3.4700 0.7891 0.1770 C 0 0 0 0 0 0 3.9677 1.9075 0.2892 O 0 0 0 0 0 0 2.0055 0.5927 0.1661 C 0 0 0 0 0 0 1.0648 1.4186 -0.3738 C 0 0 0 0 0 0 -0.1781 0.7760 -0.1174 C 0 0 0 0 0 0 -0.0098 -0.3692 0.5456 N 0 0 0 0 0 0 1.3302 -0.4722 0.7217 N 0 0 0 0 0 0 1.7452 -1.2198 1.2610 H 0 0 0 0 0 0 1.3332 3.1568 -1.3719 Br 0 0 0 0 0 0 14.2912 -2.1117 -1.0858 H 0 0 0 0 0 0 14.8191 -0.8912 0.0721 H 0 0 0 0 0 0 14.2647 -2.4653 0.6410 H 0 0 0 0 0 0 12.5186 -0.3673 -0.7591 H 0 0 0 0 0 0 12.4919 -0.7223 0.9740 H 0 0 0 0 0 0 9.9817 -4.0375 -0.6609 H 0 0 0 0 0 0 7.5284 -3.7550 -0.6492 H 0 0 0 0 0 0 8.0370 0.4455 0.2373 H 0 0 0 0 0 0 10.4591 0.1649 0.2253 H 0 0 0 0 0 0 5.5284 -2.3758 -0.4096 H 0 0 0 0 0 0 3.7343 -1.2033 -0.1747 H 0 0 0 0 0 0 -1.1749 1.0944 -0.3871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00362304 > 37.0322 > 9.6365e-05 > 1 > ZINC00362304-260 $$$$ ZINC00363230 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.9529 -4.8735 6.1615 C 0 0 0 0 0 0 -2.0663 -3.6956 6.5094 C 0 0 0 0 0 0 -0.6916 -3.8952 6.7611 C 0 0 0 0 0 0 0.1323 -2.7993 7.0873 C 0 0 0 0 0 0 -0.4238 -1.5082 7.1640 C 0 0 0 0 0 0 -1.7950 -1.3019 6.9182 C 0 0 0 0 0 0 -2.6170 -2.3984 6.5905 C 0 0 0 0 0 0 0.6373 -0.1151 7.5422 S 0 0 0 0 0 0 1.7197 -0.5542 8.4338 O 0 0 0 0 0 0 -0.1771 1.0720 7.8405 O 0 0 0 0 0 0 1.4108 0.2072 6.0416 N 0 0 0 0 0 0 0.8610 0.2765 4.8186 C 0 0 0 0 0 0 -0.3911 0.8839 4.6001 C 0 0 0 0 0 0 -0.9433 0.9243 3.3081 C 0 0 0 0 0 0 -0.2467 0.3689 2.2128 C 0 0 0 0 0 0 1.0197 -0.2286 2.4389 C 0 0 0 0 0 0 1.5802 -0.2778 3.7400 C 0 0 0 0 0 0 2.8012 -0.8512 4.0379 O 0 0 0 0 0 0 3.5698 -1.3971 2.9756 C 0 0 0 0 0 0 -0.8507 0.4431 0.9743 O 0 0 0 0 0 0 -0.1663 -0.0835 -0.1525 C 0 0 0 0 0 0 -2.4892 1.6600 3.0791 Cl 0 0 0 0 0 0 -3.3937 -5.2928 7.0663 H 0 0 0 0 0 0 -3.7610 -4.5694 5.4953 H 0 0 0 0 0 0 -2.3838 -5.6578 5.6615 H 0 0 0 0 0 0 -0.2643 -4.8863 6.7065 H 0 0 0 0 0 0 1.1862 -2.9379 7.2803 H 0 0 0 0 0 0 -2.2071 -0.3050 6.9810 H 0 0 0 0 0 0 -3.6694 -2.2382 6.4031 H 0 0 0 0 0 0 2.3579 -0.1407 6.0206 H 0 0 0 0 0 0 -0.9386 1.3293 5.4173 H 0 0 0 0 0 0 1.5609 -0.6545 1.6116 H 0 0 0 0 0 0 4.5049 -1.7907 3.3741 H 0 0 0 0 0 0 3.0477 -2.2215 2.4881 H 0 0 0 0 0 0 3.8224 -0.6380 2.2340 H 0 0 0 0 0 0 0.0057 -1.1558 -0.0498 H 0 0 0 0 0 0 0.7855 0.4240 -0.3149 H 0 0 0 0 0 0 -0.7751 0.0674 -1.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 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 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00363230 > -10.0298 > 7.91178e-05 > 1 > ZINC00363230-261 $$$$ ZINC00363933 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.0538 -1.9250 -0.5526 C 0 0 0 0 0 0 -4.6762 -0.9982 0.3261 O 0 0 0 0 0 0 -3.9119 0.0255 0.8533 C 0 0 0 0 0 0 -2.5440 0.2324 0.5442 C 0 0 0 0 0 0 -1.8212 1.3084 1.1178 C 0 0 0 0 0 0 -2.4885 2.1786 2.0061 C 0 0 0 0 0 0 -3.8450 1.9810 2.3192 C 0 0 0 0 0 0 -4.5607 0.9032 1.7482 C 0 0 0 0 0 0 -5.9308 0.6241 2.0002 N 0 0 0 0 0 0 -6.8061 1.2179 2.8255 C 0 0 0 0 0 0 -6.5311 2.1094 3.6244 O 0 0 0 0 0 0 -8.1912 0.6386 2.7873 C 0 0 0 0 0 0 -8.7590 0.1783 1.5763 C 0 0 0 0 0 0 -10.0661 -0.3439 1.5603 C 0 0 0 0 0 0 -10.8173 -0.4017 2.7499 C 0 0 0 0 0 0 -10.2749 0.0678 3.9687 C 0 0 0 0 0 0 -8.9607 0.5904 3.9713 C 0 0 0 0 0 0 -11.0675 0.0130 5.2150 N 0 3 0 0 0 0 -12.2121 -0.4253 5.1534 O 0 0 0 0 0 0 -10.5441 0.4019 6.2541 O 0 5 0 0 0 0 -1.6459 3.5055 2.7224 Cl 0 0 0 0 0 0 -0.4902 1.5650 0.8581 O 0 0 0 0 0 0 0.2147 0.7000 -0.0194 C 0 0 0 0 0 0 -4.7837 -2.6728 -0.8627 H 0 0 0 0 0 0 -3.6838 -1.4341 -1.4538 H 0 0 0 0 0 0 -3.2331 -2.4509 -0.0628 H 0 0 0 0 0 0 -2.0459 -0.4352 -0.1376 H 0 0 0 0 0 0 -4.3080 2.6770 3.0010 H 0 0 0 0 0 0 -6.2917 -0.1572 1.4744 H 0 0 0 0 0 0 -8.2061 0.2345 0.6490 H 0 0 0 0 0 0 -10.4981 -0.6944 0.6335 H 0 0 0 0 0 0 -11.8206 -0.8028 2.7251 H 0 0 0 0 0 0 -8.5341 0.9609 4.8940 H 0 0 0 0 0 0 0.2359 -0.3227 0.3595 H 0 0 0 0 0 0 1.2468 1.0400 -0.1046 H 0 0 0 0 0 0 -0.2177 0.7084 -1.0208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00363933 > 16.2443 > 6.54112e-05 > 1 > ZINC00363933-262 $$$$ ZINC00364275 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.5966 9.0013 2.3219 C 0 0 0 0 0 0 1.5724 8.0606 3.5153 C 0 0 0 0 0 0 2.7994 7.6879 4.1086 C 0 0 0 0 0 0 2.8261 6.8149 5.2132 C 0 0 0 0 0 0 1.6249 6.3051 5.7392 C 0 0 0 0 0 0 0.3957 6.6714 5.1590 C 0 0 0 0 0 0 0.3616 7.5466 4.0530 C 0 0 0 0 0 0 -1.2569 7.9312 3.3478 S 0 0 0 0 0 0 -1.3270 9.3523 2.9801 O 0 0 0 0 0 0 -2.3159 7.2994 4.1489 O 0 0 0 0 0 0 -1.2531 7.0873 1.8504 N 0 0 0 0 0 0 -0.7971 5.8507 1.5963 C 0 0 0 0 0 0 -0.9969 4.7874 2.4983 C 0 0 0 0 0 0 -0.4918 3.5082 2.2081 C 0 0 0 0 0 0 0.2113 3.2705 1.0069 C 0 0 0 0 0 0 0.3983 4.3442 0.0989 C 0 0 0 0 0 0 -0.1036 5.6380 0.3875 C 0 0 0 0 0 0 0.0505 6.7332 -0.4405 O 0 0 0 0 0 0 0.7268 6.5568 -1.6767 C 0 0 0 0 0 0 0.6795 1.9907 0.7896 O 0 0 0 0 0 0 1.3706 1.7116 -0.4186 C 0 0 0 0 0 0 -0.7402 2.2305 3.3435 Cl 0 0 0 0 0 0 1.1682 9.9675 2.5901 H 0 0 0 0 0 0 2.6148 9.1769 1.9744 H 0 0 0 0 0 0 1.0327 8.5914 1.4850 H 0 0 0 0 0 0 3.7320 8.0706 3.7190 H 0 0 0 0 0 0 3.7708 6.5362 5.6586 H 0 0 0 0 0 0 1.6444 5.6342 6.5862 H 0 0 0 0 0 0 -0.5272 6.2788 5.5607 H 0 0 0 0 0 0 -1.1566 7.7093 1.0622 H 0 0 0 0 0 0 -1.5422 4.9397 3.4180 H 0 0 0 0 0 0 0.9326 4.1750 -0.8201 H 0 0 0 0 0 0 1.7594 6.2396 -1.5248 H 0 0 0 0 0 0 0.2146 5.8335 -2.3128 H 0 0 0 0 0 0 0.7504 7.5060 -2.2120 H 0 0 0 0 0 0 1.6580 0.6603 -0.4321 H 0 0 0 0 0 0 2.2835 2.3028 -0.5021 H 0 0 0 0 0 0 0.7398 1.8909 -1.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00364275 > 0.874914 > 9.45075e-05 > 1 > ZINC00364275-263 $$$$ ZINC00365467 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4760 5.9360 7.5106 C 0 0 0 0 0 0 -0.3473 4.6821 6.6233 C 0 0 0 0 0 0 -1.3164 3.6147 7.1765 C 0 0 0 0 0 0 1.0832 4.1191 6.7361 C 0 0 0 0 0 0 -0.6382 5.0560 5.1582 C 0 0 0 0 0 0 0.1711 6.0254 4.5160 C 0 0 0 0 0 0 -0.0601 6.3908 3.1754 C 0 0 0 0 0 0 -1.1103 5.7870 2.4631 C 0 0 0 0 0 0 -1.9280 4.8232 3.0787 C 0 0 0 0 0 0 -1.6936 4.4609 4.4201 C 0 0 0 0 0 0 -1.3673 6.2081 0.7417 S 0 0 0 0 0 0 -0.9035 7.5790 0.4934 O 0 0 0 0 0 0 -2.6885 5.7391 0.3007 O 0 0 0 0 0 0 -0.2291 5.2145 -0.0681 N 0 0 0 0 0 0 -0.0863 3.8862 0.0820 C 0 0 0 0 0 0 -1.1779 3.0129 -0.0906 C 0 0 0 0 0 0 -0.9772 1.6369 0.1031 C 0 0 0 0 0 0 0.3051 1.1886 0.4576 C 0 0 0 0 0 0 1.3529 2.0158 0.6242 N 0 0 0 0 0 0 1.1631 3.3351 0.4392 C 0 0 0 0 0 0 2.5148 4.3852 0.6790 Cl 0 0 0 0 0 0 -1.4741 6.3693 7.4359 H 0 0 0 0 0 0 -0.2991 5.7013 8.5607 H 0 0 0 0 0 0 0.2370 6.7125 7.2340 H 0 0 0 0 0 0 -1.2559 2.6831 6.6126 H 0 0 0 0 0 0 -1.0859 3.3713 8.2143 H 0 0 0 0 0 0 -2.3511 3.9589 7.1551 H 0 0 0 0 0 0 1.8379 4.8469 6.4384 H 0 0 0 0 0 0 1.3150 3.8211 7.7592 H 0 0 0 0 0 0 1.2108 3.2404 6.1026 H 0 0 0 0 0 0 0.9827 6.4985 5.0488 H 0 0 0 0 0 0 0.5627 7.1275 2.6888 H 0 0 0 0 0 0 -2.7290 4.3650 2.5169 H 0 0 0 0 0 0 -2.3422 3.7183 4.8581 H 0 0 0 0 0 0 0.6440 5.7100 -0.1786 H 0 0 0 0 0 0 -2.1534 3.3812 -0.3722 H 0 0 0 0 0 0 -1.7904 0.9372 -0.0229 H 0 0 0 0 0 0 0.4944 0.1365 0.6124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 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 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00365467 > -57.6522 > 9.7509e-05 > 1 > ZINC00365467-264 $$$$ ZINC00365579 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.3652 -1.6545 -8.2666 C 0 0 0 0 0 0 -0.2478 -0.6435 -8.0941 C 0 0 0 0 0 0 0.2992 -0.0123 -9.2302 C 0 0 0 0 0 0 1.3484 0.9150 -9.0894 C 0 0 0 0 0 0 1.8592 1.2121 -7.8122 C 0 0 0 0 0 0 1.3175 0.5876 -6.6700 C 0 0 0 0 0 0 0.2546 -0.3326 -6.8091 C 0 0 0 0 0 0 -0.2694 -0.9274 -5.6916 O 0 0 0 0 0 0 -1.4763 -0.3219 -5.2266 C 0 0 0 0 0 0 -1.4812 -0.2843 -3.6964 C 0 0 0 0 0 0 -2.4535 0.1818 -3.1062 O 0 0 0 0 0 0 -0.3866 -0.7739 -3.0953 N 0 0 0 0 0 0 -0.0387 -0.8659 -1.7236 C 0 0 0 0 0 0 -0.8899 -0.5132 -0.6485 C 0 0 0 0 0 0 -0.4416 -0.6496 0.6795 C 0 0 0 0 0 0 0.8522 -1.1379 0.9426 C 0 0 0 0 0 0 1.7024 -1.4924 -0.1218 C 0 0 0 0 0 0 1.2562 -1.3564 -1.4512 C 0 0 0 0 0 0 2.0765 -1.6983 -2.4898 O 0 0 0 0 0 0 -1.4771 -0.2202 1.9900 Cl 0 0 0 0 0 0 1.8751 0.9086 -5.2966 C 0 0 0 0 0 0 -2.3319 -1.1797 -8.1000 H 0 0 0 0 0 0 -1.3601 -2.0783 -9.2709 H 0 0 0 0 0 0 -1.2562 -2.4764 -7.5583 H 0 0 0 0 0 0 -0.0810 -0.2391 -10.2157 H 0 0 0 0 0 0 1.7654 1.3952 -9.9628 H 0 0 0 0 0 0 2.6685 1.9211 -7.7155 H 0 0 0 0 0 0 -2.3334 -0.8999 -5.5721 H 0 0 0 0 0 0 -1.5962 0.6985 -5.5968 H 0 0 0 0 0 0 0.3268 -1.1165 -3.7280 H 0 0 0 0 0 0 -1.8885 -0.1394 -0.8128 H 0 0 0 0 0 0 1.1889 -1.2399 1.9639 H 0 0 0 0 0 0 2.6920 -1.8658 0.0952 H 0 0 0 0 0 0 2.9067 -2.0573 -2.2152 H 0 0 0 0 0 0 2.1618 -0.0084 -4.7817 H 0 0 0 0 0 0 2.7555 1.5480 -5.3611 H 0 0 0 0 0 0 1.1254 1.4216 -4.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 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 30 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 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00365579 > -13.744 > 0.000166445 > 1 > ZINC00365579-265 $$$$ ZINC00367881 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.9679 -2.2975 -3.7496 C 0 0 0 0 0 0 -4.1201 -2.4714 -2.3119 N 0 0 0 0 0 0 -5.1889 -3.0643 -1.6472 C 0 0 0 0 0 0 -6.4134 -3.6608 -2.1782 C 0 0 0 0 0 0 -6.6668 -3.7186 -3.3786 O 0 0 0 0 0 0 -7.2320 -4.1412 -1.2234 N 0 0 0 0 0 0 -8.0906 -4.5621 -1.5354 H 0 0 0 0 0 0 -7.0276 -4.1228 0.1203 C 0 0 0 0 0 0 -7.8746 -4.6057 0.8689 O 0 0 0 0 0 0 -5.8681 -3.5589 0.5849 N 0 0 0 0 0 0 -4.9210 -3.0144 -0.3231 C 0 0 0 0 0 0 -3.6939 -2.4066 -0.0935 N 0 0 0 0 0 0 -3.2637 -2.1042 -1.3246 C 0 0 0 0 0 0 -1.7216 -1.3144 -1.6546 S 0 0 0 0 0 0 -1.2907 -0.7897 0.0306 C 0 0 0 0 0 0 -0.0064 0.0223 -0.0011 C 0 0 0 0 0 0 1.2317 -0.6503 0.0911 C 0 0 0 0 0 0 2.4404 0.0716 0.0622 C 0 0 0 0 0 0 2.4186 1.4733 -0.0623 C 0 0 0 0 0 0 1.1877 2.1497 -0.1610 C 0 0 0 0 0 0 -0.0245 1.4322 -0.1332 C 0 0 0 0 0 0 -1.5089 2.3077 -0.2678 Cl 0 0 0 0 0 0 -5.5975 -3.5135 2.0224 C 0 0 0 0 0 0 -3.8156 -3.2685 -4.2212 H 0 0 0 0 0 0 -4.8666 -1.8398 -4.1636 H 0 0 0 0 0 0 -3.1211 -1.6550 -3.9876 H 0 0 0 0 0 0 -1.1558 -1.6695 0.6608 H 0 0 0 0 0 0 -2.1082 -0.2160 0.4674 H 0 0 0 0 0 0 1.2559 -1.7269 0.1799 H 0 0 0 0 0 0 3.3840 -0.4507 0.1328 H 0 0 0 0 0 0 3.3444 2.0297 -0.0863 H 0 0 0 0 0 0 1.1700 3.2250 -0.2617 H 0 0 0 0 0 0 -6.3811 -2.9585 2.5399 H 0 0 0 0 0 0 -5.5686 -4.5224 2.4361 H 0 0 0 0 0 0 -4.6461 -3.0342 2.2533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00367881 > -32.584 > 0.000145078 > 1 > ZINC00367881-266 $$$$ ZINC00367881 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.1624 -3.5055 -3.6441 C 0 0 0 0 0 0 -3.4721 -3.1018 -2.2623 N 0 0 0 0 0 0 -4.6679 -2.7094 -1.7122 C 0 0 0 0 0 0 -6.0367 -2.5409 -2.2901 C 0 0 0 0 0 0 -6.2930 -2.7750 -3.4647 O 0 0 0 0 0 0 -6.9510 -2.1000 -1.4073 N 0 0 0 0 0 0 -7.8844 -1.9627 -1.7638 H 0 0 0 0 0 0 -6.7663 -1.8109 -0.0965 C 0 0 0 0 0 0 -7.7030 -1.3965 0.5727 O 0 0 0 0 0 0 -5.5165 -1.9939 0.4313 N 0 0 0 0 0 0 -4.4600 -2.4336 -0.4078 C 0 0 0 0 0 0 -2.5384 -3.0430 -1.2876 C 0 0 0 0 0 0 -0.8257 -3.4258 -1.4852 S 0 0 0 0 0 0 0.0959 -2.7812 -0.0546 C 0 0 0 0 0 0 -0.0434 -1.2668 0.0317 C 0 0 0 0 0 0 0.5615 -0.4764 -0.9698 C 0 0 0 0 0 0 0.4719 0.9277 -0.9252 C 0 0 0 0 0 0 -0.2215 1.5550 0.1258 C 0 0 0 0 0 0 -0.8284 0.7763 1.1288 C 0 0 0 0 0 0 -0.7437 -0.6290 1.0866 C 0 0 0 0 0 0 -1.5488 -1.5415 2.3144 Cl 0 0 0 0 0 0 -5.2623 -1.7074 1.8480 C 0 0 0 0 0 0 -2.5401 -4.4020 -3.6372 H 0 0 0 0 0 0 -4.0736 -3.7282 -4.1984 H 0 0 0 0 0 0 -2.6250 -2.6988 -4.1450 H 0 0 0 0 0 0 1.1509 -3.0274 -0.1846 H 0 0 0 0 0 0 -0.2212 -3.2917 0.8534 H 0 0 0 0 0 0 1.1068 -0.9455 -1.7778 H 0 0 0 0 0 0 0.9456 1.5255 -1.6926 H 0 0 0 0 0 0 -0.2807 2.6341 0.1657 H 0 0 0 0 0 0 -1.3554 1.2644 1.9366 H 0 0 0 0 0 0 -6.1285 -1.9329 2.4746 H 0 0 0 0 0 0 -4.4372 -2.2984 2.2446 H 0 0 0 0 0 0 -5.0240 -0.6515 1.9852 H 0 0 0 0 0 0 -3.1336 -2.6443 -0.1482 N 0 3 0 0 0 0 -2.6560 -2.5008 0.7349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 11 2 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 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00367881 > -18.7099 > 7.64787e-05 > 1 > ZINC00367881-267 $$$$ ZINC00367887 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2333 -5.2345 -3.8222 C 0 0 0 0 0 0 1.2604 -5.4601 -2.3838 N 0 0 0 0 0 0 1.2928 -6.6877 -1.7299 C 0 0 0 0 0 0 1.3066 -8.0439 -2.2752 C 0 0 0 0 0 0 1.2881 -8.2834 -3.4797 O 0 0 0 0 0 0 1.3405 -9.0006 -1.3285 N 0 0 0 0 0 0 1.3518 -9.9535 -1.6505 H 0 0 0 0 0 0 1.3603 -8.8234 0.0190 C 0 0 0 0 0 0 1.3909 -9.8043 0.7591 O 0 0 0 0 0 0 1.3446 -7.5391 0.4972 N 0 0 0 0 0 0 1.3096 -6.4393 -0.4013 C 0 0 0 0 0 0 1.2854 -5.0725 -0.1579 N 0 0 0 0 0 0 1.2543 -4.5398 -1.3857 C 0 0 0 0 0 0 1.2063 -2.8040 -1.6990 S 0 0 0 0 0 0 1.2182 -2.1877 0.0086 C 0 0 0 0 0 0 1.1812 -0.6714 -0.0049 C 0 0 0 0 0 0 -0.0557 0.0075 -0.0014 C 0 0 0 0 0 0 -0.0894 1.4159 -0.0213 C 0 0 0 0 0 0 1.1120 2.1498 -0.0481 C 0 0 0 0 0 0 2.3478 1.4752 -0.0567 C 0 0 0 0 0 0 2.3833 0.0668 -0.0368 C 0 0 0 0 0 0 1.0697 3.8738 -0.0728 Cl 0 0 0 0 0 0 1.3637 -7.2915 1.9395 C 0 0 0 0 0 0 2.0597 -5.7666 -4.2941 H 0 0 0 0 0 0 0.2941 -5.6055 -4.2328 H 0 0 0 0 0 0 1.3268 -4.1767 -4.0648 H 0 0 0 0 0 0 2.1142 -2.5370 0.5235 H 0 0 0 0 0 0 0.3569 -2.5796 0.5512 H 0 0 0 0 0 0 -0.9814 -0.5496 0.0115 H 0 0 0 0 0 0 -1.0361 1.9357 -0.0191 H 0 0 0 0 0 0 3.2679 2.0404 -0.0816 H 0 0 0 0 0 0 3.3349 -0.4446 -0.0511 H 0 0 0 0 0 0 0.4952 -7.7489 2.4154 H 0 0 0 0 0 0 2.2601 -7.7220 2.3877 H 0 0 0 0 0 0 1.3514 -6.2287 2.1811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00367887 > -34.8036 > 0.000130419 > 1 > ZINC00367887-268 $$$$ ZINC00367887 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2478 -4.8141 -2.9049 C 0 0 0 0 0 0 0.9985 -5.3239 -1.7455 N 0 0 0 0 0 0 1.0273 -6.5992 -1.2344 C 0 0 0 0 0 0 0.3187 -7.8552 -1.6305 C 0 0 0 0 0 0 -0.4822 -7.8948 -2.5564 O 0 0 0 0 0 0 0.6371 -8.9233 -0.8773 N 0 0 0 0 0 0 0.1808 -9.7906 -1.1164 H 0 0 0 0 0 0 1.4977 -8.9726 0.1679 C 0 0 0 0 0 0 1.6826 -10.0283 0.7581 O 0 0 0 0 0 0 2.1362 -7.8174 0.5292 N 0 0 0 0 0 0 1.8866 -6.6209 -0.1935 C 0 0 0 0 0 0 1.8277 -4.5710 -0.9872 C 0 0 0 0 0 0 2.1973 -2.8580 -1.1531 S 0 0 0 0 0 0 0.6207 -1.9668 -1.2989 C 0 0 0 0 0 0 0.8047 -0.5484 -0.7980 C 0 0 0 0 0 0 1.4439 0.4102 -1.6134 C 0 0 0 0 0 0 1.6250 1.7276 -1.1482 C 0 0 0 0 0 0 1.1694 2.0921 0.1328 C 0 0 0 0 0 0 0.5320 1.1387 0.9492 C 0 0 0 0 0 0 0.3502 -0.1799 0.4868 C 0 0 0 0 0 0 1.3940 3.7031 0.7033 Cl 0 0 0 0 0 0 3.0744 -7.8353 1.6568 C 0 0 0 0 0 0 0.0462 -5.6204 -3.6106 H 0 0 0 0 0 0 -0.6983 -4.3876 -2.5693 H 0 0 0 0 0 0 0.8321 -4.0549 -3.4270 H 0 0 0 0 0 0 -0.1490 -2.4730 -0.7152 H 0 0 0 0 0 0 0.2879 -1.9524 -2.3372 H 0 0 0 0 0 0 1.8020 0.1412 -2.5969 H 0 0 0 0 0 0 2.1144 2.4623 -1.7714 H 0 0 0 0 0 0 0.1831 1.4252 1.9310 H 0 0 0 0 0 0 -0.1413 -0.8985 1.1259 H 0 0 0 0 0 0 2.5724 -8.1681 2.5679 H 0 0 0 0 0 0 3.8928 -8.5319 1.4624 H 0 0 0 0 0 0 3.5161 -6.8616 1.8650 H 0 0 0 0 0 0 2.3869 -5.3552 -0.0486 N 0 3 0 0 0 0 3.0631 -5.0298 0.6312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00367887 > -13.0173 > 0.000173329 > 1 > ZINC00367887-269 $$$$ ZINC00371686 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0424 -1.3104 1.8120 C 0 0 0 0 0 0 -0.6169 -2.2777 0.8321 C 0 0 0 0 0 0 -0.9804 -1.8267 -0.4642 C 0 0 0 0 0 0 -1.5958 -2.7229 -1.3701 C 0 0 0 0 0 0 -1.8358 -4.0575 -0.9995 C 0 0 0 0 0 0 -1.4744 -4.5051 0.2827 C 0 0 0 0 0 0 -0.8719 -3.6242 1.1998 C 0 0 0 0 0 0 -0.4701 -4.2334 2.7672 Cl 0 0 0 0 0 0 -0.7499 -0.4620 -0.7890 N 0 0 0 0 0 0 -0.5766 0.1236 -1.9858 C 0 0 0 0 0 0 -0.6422 -0.4517 -3.0704 O 0 0 0 0 0 0 -0.2628 1.6199 -1.9414 C 0 0 0 0 0 0 0.8545 1.9011 -1.0483 N 0 0 0 0 0 0 2.2135 1.9238 -1.3262 C 0 0 0 0 0 0 2.8153 2.2378 -0.1362 C 0 0 0 0 0 0 1.7710 2.3651 0.8240 C 0 0 0 0 0 0 0.5906 2.1482 0.2604 N 0 0 0 0 0 0 1.8317 2.6897 2.2900 C 0 0 0 0 0 0 4.2574 2.4106 0.1112 N 0 3 0 0 0 0 4.6320 2.5345 1.2716 O 0 0 0 0 0 0 5.0131 2.4261 -0.8538 O 0 5 0 0 0 0 2.7674 1.6417 -2.6906 C 0 0 0 0 0 0 -0.6921 -0.5969 2.1858 H 0 0 0 0 0 0 0.4899 -1.8082 2.6702 H 0 0 0 0 0 0 0.8450 -0.7553 1.3255 H 0 0 0 0 0 0 -1.9013 -2.4027 -2.3556 H 0 0 0 0 0 0 -2.3037 -4.7353 -1.6984 H 0 0 0 0 0 0 -1.6642 -5.5292 0.5691 H 0 0 0 0 0 0 -0.5728 0.1589 -0.0090 H 0 0 0 0 0 0 -0.0322 1.9875 -2.9415 H 0 0 0 0 0 0 -1.1444 2.1650 -1.6020 H 0 0 0 0 0 0 2.3425 3.6378 2.4587 H 0 0 0 0 0 0 0.8362 2.7697 2.7277 H 0 0 0 0 0 0 2.3735 1.9189 2.8381 H 0 0 0 0 0 0 2.0910 1.0304 -3.2878 H 0 0 0 0 0 0 2.9534 2.5698 -3.2310 H 0 0 0 0 0 0 3.7086 1.0959 -2.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 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 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 17 1 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00371686 > 8.28665 > 8.45461e-05 > 1 > ZINC00371686-270 $$$$ ZINC00372141 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5981 5.5163 -1.2702 C 0 0 0 0 0 0 0.3764 4.0173 -0.9961 C 0 0 0 0 0 0 1.3790 3.3335 -0.0269 C 0 0 0 0 0 0 1.3663 3.9921 1.3686 C 0 0 0 0 0 0 2.8126 3.4732 -0.5904 C 0 0 0 0 0 0 0.9963 1.8749 0.1121 C 0 0 0 0 0 0 -0.1710 1.4991 0.6547 N 0 0 0 0 0 0 -0.3408 0.1228 0.6737 N 0 0 0 0 0 0 0.6987 -0.5157 0.1279 C 0 0 0 0 0 0 1.9966 0.5222 -0.4323 S 0 0 0 0 0 0 0.8039 -1.9230 0.0393 N 0 0 0 0 0 0 -0.1562 -2.8508 0.1765 C 0 0 0 0 0 0 -1.3489 -2.6239 0.3598 O 0 0 0 0 0 0 0.3536 -4.2590 0.0663 C 0 0 0 0 0 0 1.4017 -4.6789 0.9197 C 0 0 0 0 0 0 1.8929 -5.9973 0.8604 C 0 0 0 0 0 0 1.3382 -6.9113 -0.0533 C 0 0 0 0 0 0 0.2945 -6.5046 -0.9054 C 0 0 0 0 0 0 -0.2030 -5.1867 -0.8532 C 0 0 0 0 0 0 -1.4529 -4.7510 -1.9674 Cl 0 0 0 0 0 0 -0.1789 5.8968 -1.9337 H 0 0 0 0 0 0 0.5544 6.1076 -0.3560 H 0 0 0 0 0 0 1.5537 5.7087 -1.7567 H 0 0 0 0 0 0 0.3815 3.4863 -1.9492 H 0 0 0 0 0 0 -0.6351 3.8956 -0.6042 H 0 0 0 0 0 0 2.0226 3.4626 2.0600 H 0 0 0 0 0 0 1.6979 5.0294 1.3376 H 0 0 0 0 0 0 0.3650 3.9817 1.8016 H 0 0 0 0 0 0 2.8899 3.0671 -1.5996 H 0 0 0 0 0 0 3.1326 4.5137 -0.6350 H 0 0 0 0 0 0 3.5397 2.9542 0.0353 H 0 0 0 0 0 0 1.7139 -2.2790 -0.1948 H 0 0 0 0 0 0 1.8201 -3.9942 1.6440 H 0 0 0 0 0 0 2.6876 -6.3111 1.5228 H 0 0 0 0 0 0 1.7089 -7.9253 -0.0997 H 0 0 0 0 0 0 -0.1293 -7.2062 -1.6093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC00372141 > -0.770086 > 0.000128937 > 1 > ZINC00372141-271 $$$$ ZINC00372531 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2221 1.6390 0.1351 C 0 0 0 0 0 0 -0.7190 1.3233 1.2650 C 0 0 0 0 0 0 -0.3592 1.3866 2.5925 C 0 0 0 0 0 0 -1.6782 0.9491 3.6438 S 0 0 0 0 0 0 -2.7210 0.6741 2.2838 C 0 0 0 0 0 0 -2.0884 0.9250 1.0894 C 0 0 0 0 0 0 -2.7750 0.7491 -0.2260 C 0 0 0 0 0 0 -2.2127 0.2861 -1.2174 O 0 0 0 0 0 0 -4.0393 1.1970 -0.2316 N 0 0 0 0 0 0 -4.8638 1.1508 -1.3068 N 0 0 0 0 0 0 -6.0469 1.6323 -1.1669 C 0 0 0 0 0 0 -7.0290 1.6458 -2.2753 C 0 0 0 0 0 0 -6.6759 1.0410 -3.5139 C 0 0 0 0 0 0 -7.6200 1.0206 -4.5497 C 0 0 0 0 0 0 -8.8730 1.5663 -4.3941 C 0 0 0 0 0 0 -9.2620 2.1745 -3.1945 C 0 0 0 0 0 0 -8.3320 2.2269 -2.1262 C 0 0 0 0 0 0 -8.7643 2.8880 -0.8841 N 0 3 0 0 0 0 -9.8222 2.5181 -0.3885 O 0 0 0 0 0 0 -8.0666 3.7884 -0.4300 O 0 5 0 0 0 0 -9.5855 1.4085 -5.5374 O 0 0 0 0 0 0 -8.7335 0.7376 -6.4311 C 0 0 0 0 0 0 -7.5030 0.4997 -5.7968 O 0 0 0 0 0 0 0.9656 1.7607 3.1715 C 0 0 0 0 0 0 0.5089 0.7313 -0.3964 H 0 0 0 0 0 0 1.1369 2.1215 0.4768 H 0 0 0 0 0 0 -0.2404 2.3084 -0.5904 H 0 0 0 0 0 0 -3.7257 0.3170 2.4527 H 0 0 0 0 0 0 -4.3979 1.6282 0.6054 H 0 0 0 0 0 0 -6.3429 2.0395 -0.1996 H 0 0 0 0 0 0 -5.7054 0.5915 -3.6727 H 0 0 0 0 0 0 -10.2491 2.6005 -3.0891 H 0 0 0 0 0 0 -8.5753 1.3511 -7.3191 H 0 0 0 0 0 0 -9.1834 -0.2116 -6.7255 H 0 0 0 0 0 0 1.2097 2.7979 2.9417 H 0 0 0 0 0 0 0.9687 1.6494 4.2560 H 0 0 0 0 0 0 1.7566 1.1270 2.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 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 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 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 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00372531 > 22.3942 > 7.98085e-05 > 1 > ZINC00372531-272 $$$$ ZINC00372991 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.8032 1.6480 0.3270 C 0 0 0 0 0 0 1.4767 2.7545 1.3379 C 0 0 0 0 0 0 0.1908 2.5409 1.9706 N 0 0 0 0 0 0 -0.0797 2.1993 3.2757 C 0 0 0 0 0 0 -1.4397 2.1328 3.4169 C 0 0 0 0 0 0 -1.9172 2.4493 2.1098 C 0 0 0 0 0 0 -0.9392 2.6860 1.2518 N 0 0 0 0 0 0 -3.3368 2.5373 1.6337 C 0 0 0 0 0 0 -2.2796 1.7892 4.6284 C 0 0 0 0 0 0 -1.6292 1.8714 5.9387 N 0 0 0 0 0 0 -0.8756 2.8677 6.4251 C 0 0 0 0 0 0 -0.6615 3.9232 5.8389 O 0 0 0 0 0 0 -0.2886 2.6146 7.7829 C 0 0 0 0 0 0 -1.1245 2.1526 8.8275 C 0 0 0 0 0 0 -0.6140 1.9790 10.1283 C 0 0 0 0 0 0 0.7333 2.2756 10.3998 C 0 0 0 0 0 0 1.5713 2.7370 9.3701 C 0 0 0 0 0 0 1.0767 2.9020 8.0578 C 0 0 0 0 0 0 2.0115 3.3377 7.0078 N 0 3 0 0 0 0 2.1259 2.6281 6.0130 O 0 0 0 0 0 0 2.6883 4.3342 7.2332 O 0 5 0 0 0 0 1.3571 2.0692 11.9935 Cl 0 0 0 0 0 0 2.7754 1.8167 -0.1355 H 0 0 0 0 0 0 1.8232 0.6703 0.8083 H 0 0 0 0 0 0 1.0569 1.6139 -0.4675 H 0 0 0 0 0 0 2.2445 2.8027 2.1110 H 0 0 0 0 0 0 1.4603 3.7277 0.8457 H 0 0 0 0 0 0 0.7139 2.0422 3.9896 H 0 0 0 0 0 0 -3.8322 3.4121 2.0542 H 0 0 0 0 0 0 -3.3896 2.6183 0.5474 H 0 0 0 0 0 0 -3.9038 1.6543 1.9262 H 0 0 0 0 0 0 -3.1519 2.4431 4.6690 H 0 0 0 0 0 0 -2.6804 0.7806 4.5267 H 0 0 0 0 0 0 -1.7110 1.0557 6.5241 H 0 0 0 0 0 0 -2.1714 1.9562 8.6438 H 0 0 0 0 0 0 -1.2578 1.6328 10.9245 H 0 0 0 0 0 0 2.6077 2.9586 9.5810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00372991 > -27.433 > 0.000146343 > 1 > ZINC00372991-273 $$$$ ZINC00372992 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0912 3.4568 1.2750 C 0 0 0 0 0 0 -0.9251 2.5638 0.0399 C 0 0 0 0 0 0 0.1580 1.6138 0.2175 N 0 0 0 0 0 0 1.4752 1.6948 -0.1984 C 0 0 0 0 0 0 2.1025 0.5569 0.2378 C 0 0 0 0 0 0 1.0716 -0.1564 0.9129 C 0 0 0 0 0 0 -0.0864 0.4756 0.8964 N 0 0 0 0 0 0 3.5402 0.1255 0.0714 C 0 0 0 0 0 0 4.4042 0.4236 1.2126 N 0 0 0 0 0 0 4.5345 1.5966 1.8504 C 0 0 0 0 0 0 4.0533 2.6527 1.4502 O 0 0 0 0 0 0 5.3474 1.5337 3.1120 C 0 0 0 0 0 0 5.0089 0.5801 4.0989 C 0 0 0 0 0 0 5.7268 0.5122 5.3086 C 0 0 0 0 0 0 6.7978 1.3992 5.5582 C 0 0 0 0 0 0 7.1341 2.3522 4.5715 C 0 0 0 0 0 0 6.4219 2.4276 3.3586 C 0 0 0 0 0 0 6.9376 3.6009 2.1961 Cl 0 0 0 0 0 0 7.5534 1.3316 6.8246 N 0 3 0 0 0 0 7.2295 0.4794 7.6453 O 0 0 0 0 0 0 8.4724 2.1261 6.9937 O 0 5 0 0 0 0 1.9995 2.8680 -0.9618 C 0 0 0 0 0 0 -1.3129 2.8581 2.1592 H 0 0 0 0 0 0 -0.1810 4.0223 1.4759 H 0 0 0 0 0 0 -1.9066 4.1666 1.1381 H 0 0 0 0 0 0 -0.7332 3.1679 -0.8465 H 0 0 0 0 0 0 -1.8455 2.0107 -0.1524 H 0 0 0 0 0 0 1.1317 -1.1117 1.4136 H 0 0 0 0 0 0 3.5940 -0.9477 -0.1125 H 0 0 0 0 0 0 3.9835 0.5906 -0.8098 H 0 0 0 0 0 0 4.9019 -0.3540 1.6153 H 0 0 0 0 0 0 4.1766 -0.0918 3.9405 H 0 0 0 0 0 0 5.4466 -0.2198 6.0536 H 0 0 0 0 0 0 7.9525 3.0371 4.7408 H 0 0 0 0 0 0 1.8270 3.7921 -0.4097 H 0 0 0 0 0 0 3.0727 2.7857 -1.1291 H 0 0 0 0 0 0 1.5123 2.9513 -1.9327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00372992 > -2.0098 > 8.56617e-05 > 1 > ZINC00372992-274 $$$$ ZINC00372999 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0525 3.0326 1.2878 C 0 0 0 0 0 0 -0.6757 2.5131 -0.1045 C 0 0 0 0 0 0 0.3229 1.4624 -0.0240 N 0 0 0 0 0 0 1.6992 1.5461 -0.1398 C 0 0 0 0 0 0 2.1923 0.2797 0.0392 C 0 0 0 0 0 0 1.0251 -0.5106 0.2421 C 0 0 0 0 0 0 -0.0857 0.2007 0.2149 N 0 0 0 0 0 0 3.6184 -0.2031 0.0329 C 0 0 0 0 0 0 4.3027 0.1381 1.2749 N 0 0 0 0 0 0 5.2443 1.0793 1.4105 C 0 0 0 0 0 0 5.7026 1.7283 0.4749 O 0 0 0 0 0 0 5.7146 1.3148 2.8136 C 0 0 0 0 0 0 6.0924 0.2092 3.6110 C 0 0 0 0 0 0 6.6072 0.4028 4.9054 C 0 0 0 0 0 0 6.7576 1.7047 5.4142 C 0 0 0 0 0 0 6.3849 2.8120 4.6282 C 0 0 0 0 0 0 5.8535 2.6321 3.3310 C 0 0 0 0 0 0 5.4326 3.8218 2.5688 N 0 3 0 0 0 0 6.2351 4.7436 2.4743 O 0 0 0 0 0 0 4.2798 3.8582 2.1500 O 0 5 0 0 0 0 7.0633 -0.9567 5.8614 Cl 0 0 0 0 0 0 2.3967 2.8405 -0.4080 C 0 0 0 0 0 0 -1.4570 2.2295 1.9049 H 0 0 0 0 0 0 -0.1839 3.4442 1.8022 H 0 0 0 0 0 0 -1.8073 3.8159 1.2213 H 0 0 0 0 0 0 -0.2977 3.3240 -0.7265 H 0 0 0 0 0 0 -1.5575 2.1176 -0.6108 H 0 0 0 0 0 0 0.9538 -1.5739 0.4201 H 0 0 0 0 0 0 3.6591 -1.2868 -0.0802 H 0 0 0 0 0 0 4.1569 0.1941 -0.8299 H 0 0 0 0 0 0 3.9723 -0.3089 2.1152 H 0 0 0 0 0 0 6.0148 -0.7970 3.2245 H 0 0 0 0 0 0 7.1587 1.8528 6.4066 H 0 0 0 0 0 0 6.4958 3.8125 5.0220 H 0 0 0 0 0 0 2.2035 3.5567 0.3905 H 0 0 0 0 0 0 3.4743 2.7066 -0.4817 H 0 0 0 0 0 0 2.0573 3.2778 -1.3465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00372999 > -19.085 > 0.000122969 > 1 > ZINC00372999-275 $$$$ ZINC00373009 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2398 0.1181 0.0276 C 0 0 0 0 0 0 -0.5275 1.6218 -0.0670 C 0 0 0 0 0 0 -0.7565 2.2067 1.2392 N 0 0 0 0 0 0 0.0374 3.0823 1.9461 C 0 0 0 0 0 0 -0.5963 3.3498 3.1279 C 0 0 0 0 0 0 -1.8040 2.5942 3.0389 C 0 0 0 0 0 0 -1.8840 1.9061 1.9123 N 0 0 0 0 0 0 -2.9241 2.4996 4.0331 C 0 0 0 0 0 0 -0.1397 4.2397 4.2515 C 0 0 0 0 0 0 -0.0062 3.4831 5.4890 N 0 0 0 0 0 0 -0.4567 3.8779 6.6851 C 0 0 0 0 0 0 -0.9977 4.9604 6.8882 O 0 0 0 0 0 0 -0.2777 2.8857 7.7929 C 0 0 0 0 0 0 0.9953 2.3062 8.0026 C 0 0 0 0 0 0 1.2130 1.4282 9.0794 C 0 0 0 0 0 0 0.1618 1.1255 9.9626 C 0 0 0 0 0 0 -1.1097 1.6963 9.7613 C 0 0 0 0 0 0 -1.3466 2.5695 8.6755 C 0 0 0 0 0 0 -2.7087 3.0976 8.4763 N 0 3 0 0 0 0 -3.2646 3.6023 9.4452 O 0 0 0 0 0 0 -3.2381 2.9216 7.3831 O 0 5 0 0 0 0 2.7716 0.7332 9.3204 Cl 0 0 0 0 0 0 0.6397 -0.0768 0.6413 H 0 0 0 0 0 0 -1.0819 -0.4121 0.4742 H 0 0 0 0 0 0 -0.0640 -0.3088 -0.9595 H 0 0 0 0 0 0 0.3054 2.1388 -0.5442 H 0 0 0 0 0 0 -1.4091 1.8012 -0.6839 H 0 0 0 0 0 0 0.9807 3.4333 1.5545 H 0 0 0 0 0 0 -3.8713 2.2689 3.5452 H 0 0 0 0 0 0 -2.7294 1.7185 4.7672 H 0 0 0 0 0 0 -3.0534 3.4378 4.5729 H 0 0 0 0 0 0 0.8251 4.6967 4.0295 H 0 0 0 0 0 0 -0.8371 5.0708 4.3760 H 0 0 0 0 0 0 0.3875 2.5583 5.4178 H 0 0 0 0 0 0 1.8226 2.5528 7.3525 H 0 0 0 0 0 0 0.3313 0.4552 10.7931 H 0 0 0 0 0 0 -1.9193 1.4578 10.4366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00373009 > -22.6441 > 5.23877e-05 > 1 > ZINC00373009-276 $$$$ ZINC00373704 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4541 1.6328 1.6436 C 0 0 0 0 0 0 0.1862 1.3998 0.2726 C 0 0 0 0 0 0 0.2793 0.0061 0.0363 O 0 0 0 0 0 0 0.8140 -0.4347 -1.1161 C 0 0 0 0 0 0 1.2388 0.3101 -2.0017 O 0 0 0 0 0 0 0.8512 -1.9011 -1.2353 C 0 0 0 0 0 0 1.3520 -2.5602 -2.3222 C 0 0 0 0 0 0 1.1769 -3.9321 -1.9862 C 0 0 0 0 0 0 0.6142 -4.0979 -0.7895 N 0 0 0 0 0 0 0.4092 -2.8456 -0.3177 N 0 0 0 0 0 0 -0.2019 -2.6938 0.9908 C 0 0 0 0 0 0 1.6028 -5.0238 -2.9251 C 0 0 0 0 0 0 2.1168 -4.7754 -4.0153 O 0 0 0 0 0 0 1.3532 -6.2427 -2.4261 N 0 0 0 0 0 0 1.5893 -7.5366 -2.9661 C 0 0 0 0 0 0 1.2025 -8.6403 -2.1749 C 0 0 0 0 0 0 1.4006 -9.9566 -2.6346 C 0 0 0 0 0 0 1.9890 -10.1819 -3.8931 C 0 0 0 0 0 0 2.3788 -9.0904 -4.6908 C 0 0 0 0 0 0 2.1813 -7.7731 -4.2323 C 0 0 0 0 0 0 3.0997 -9.3698 -6.2327 Cl 0 0 0 0 0 0 -1.4547 1.2022 1.6877 H 0 0 0 0 0 0 0.1424 1.1818 2.4370 H 0 0 0 0 0 0 -0.5395 2.6988 1.8548 H 0 0 0 0 0 0 1.1799 1.8493 0.2392 H 0 0 0 0 0 0 -0.4136 1.8696 -0.5085 H 0 0 0 0 0 0 1.7780 -2.1353 -3.2199 H 0 0 0 0 0 0 -1.1348 -2.1372 0.9000 H 0 0 0 0 0 0 -0.4192 -3.6690 1.4285 H 0 0 0 0 0 0 0.4762 -2.1575 1.6547 H 0 0 0 0 0 0 0.9252 -6.1805 -1.5115 H 0 0 0 0 0 0 0.7490 -8.4871 -1.2057 H 0 0 0 0 0 0 1.1012 -10.7945 -2.0219 H 0 0 0 0 0 0 2.1427 -11.1901 -4.2494 H 0 0 0 0 0 0 2.4948 -6.9657 -4.8758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00373704 > 19.3974 > 0.000115465 > 1 > ZINC00373704-277 $$$$ ZINC00374482 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.7051 1.3006 -2.0469 C 0 0 0 0 0 0 -2.0401 1.9859 -1.0163 C 0 0 0 0 0 0 -0.6398 2.1234 -1.0828 C 0 0 0 0 0 0 0.0263 1.5632 -2.1909 C 0 0 0 0 0 0 -0.6062 0.9132 -3.1866 N 0 0 0 0 0 0 -1.9432 0.7788 -3.1054 C 0 0 0 0 0 0 0.1427 2.8789 -0.0128 C 0 0 0 0 0 0 -0.1981 2.6197 1.3869 N 0 0 0 0 0 0 -0.5497 1.4735 1.9855 C 0 0 0 0 0 0 -0.5294 0.3833 1.4165 O 0 0 0 0 0 0 -1.0234 1.6518 3.4019 C 0 0 0 0 0 0 -2.0514 0.8405 4.0124 C 0 0 0 0 0 0 -2.2837 1.1952 5.3269 C 0 0 0 0 0 0 -1.2755 2.5194 5.8278 S 0 0 0 0 0 0 -0.5152 2.6007 4.2709 C 0 0 0 0 0 0 0.4847 3.5560 4.0955 N 0 0 0 0 0 0 -3.2147 0.5812 6.3277 C 0 0 0 0 0 0 -3.2705 -0.9486 6.2373 C 0 0 0 0 0 0 -4.1870 -1.4611 5.1142 C 0 0 0 0 0 0 -4.1770 -0.6134 3.8293 C 0 0 0 0 0 0 -2.7769 -0.2787 3.2895 C 0 0 0 0 0 0 -3.7765 1.1705 -2.0261 H 0 0 0 0 0 0 -2.5972 2.3992 -0.1884 H 0 0 0 0 0 0 1.0983 1.6498 -2.2908 H 0 0 0 0 0 0 -2.4218 0.2458 -3.9137 H 0 0 0 0 0 0 1.2056 2.6650 -0.1339 H 0 0 0 0 0 0 0.0236 3.9465 -0.1995 H 0 0 0 0 0 0 -0.1863 3.4076 2.0274 H 0 0 0 0 0 0 1.3648 3.2003 3.7445 H 0 0 0 0 0 0 0.6436 4.1235 4.9188 H 0 0 0 0 0 0 -2.8766 0.8494 7.3294 H 0 0 0 0 0 0 -4.2120 1.0116 6.2316 H 0 0 0 0 0 0 -2.2601 -1.3426 6.1162 H 0 0 0 0 0 0 -3.6343 -1.3541 7.1822 H 0 0 0 0 0 0 -3.9119 -2.4901 4.8787 H 0 0 0 0 0 0 -5.2127 -1.5061 5.4824 H 0 0 0 0 0 0 -4.7155 -1.1750 3.0650 H 0 0 0 0 0 0 -4.7472 0.3065 3.9649 H 0 0 0 0 0 0 -2.1597 -1.1779 3.2747 H 0 0 0 0 0 0 -2.9146 -0.0051 2.2434 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 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 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 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00374482 > -2.73476 > 0.000130488 > 1 > ZINC00374482-278 $$$$ ZINC00376011 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.3219 6.2635 -1.2314 C 0 0 0 0 0 0 -0.9594 6.1287 0.1575 C 0 0 0 0 0 0 -2.2758 5.5102 0.0929 N 0 0 0 0 0 0 -3.5050 6.1645 0.0670 C 0 0 0 0 0 0 -3.8842 7.5209 0.0823 C 0 0 0 0 0 0 -5.2540 7.8519 0.0465 C 0 0 0 0 0 0 -6.2279 6.8323 -0.0043 C 0 0 0 0 0 0 -5.8407 5.4752 -0.0209 C 0 0 0 0 0 0 -4.4761 5.1197 0.0139 C 0 0 0 0 0 0 -3.8766 3.8766 0.0034 N 0 0 0 0 0 0 -2.5845 4.1919 0.0524 C 0 0 0 0 0 0 -1.5298 3.2525 0.0416 N 0 0 0 0 0 0 -1.5450 1.9132 0.0835 C 0 0 0 0 0 0 -2.5391 1.1970 0.1782 O 0 0 0 0 0 0 -0.1482 1.3621 0.0153 C 0 0 0 0 0 0 0.1657 -0.0301 0.0273 C 0 0 0 0 0 0 1.5231 -0.1094 -0.0495 C 0 0 0 0 0 0 1.9775 1.1933 -0.1040 N 0 0 0 0 0 0 0.9667 2.0935 -0.0647 N 0 0 0 0 0 0 3.3400 1.6715 -0.1935 C 0 0 0 0 0 0 -1.0785 -1.6221 0.1324 Br 0 0 0 0 0 0 -0.9427 6.8701 -1.8921 H 0 0 0 0 0 0 0.6552 6.7430 -1.1651 H 0 0 0 0 0 0 -0.1808 5.2919 -1.7059 H 0 0 0 0 0 0 -1.0574 7.1115 0.6200 H 0 0 0 0 0 0 -0.3199 5.5448 0.8208 H 0 0 0 0 0 0 -3.1356 8.2969 0.1188 H 0 0 0 0 0 0 -5.5619 8.8893 0.0575 H 0 0 0 0 0 0 -7.2778 7.0910 -0.0316 H 0 0 0 0 0 0 -6.5806 4.6902 -0.0606 H 0 0 0 0 0 0 -0.5905 3.6172 -0.0149 H 0 0 0 0 0 0 2.1838 -0.9633 -0.0695 H 0 0 0 0 0 0 3.4639 2.2635 -1.1009 H 0 0 0 0 0 0 3.5701 2.2928 0.6726 H 0 0 0 0 0 0 4.0340 0.8310 -0.2213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00376011 > 17.9709 > 4.65298e-05 > 1 > ZINC00376011-279 $$$$ ZINC00376011 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6228 6.8497 -1.3813 C 0 0 0 0 0 0 -1.0114 6.4113 0.0357 C 0 0 0 0 0 0 -2.2166 5.5679 0.0402 N 0 0 0 0 0 0 -3.4838 6.1650 0.0402 C 0 0 0 0 0 0 -3.8892 7.4976 0.0272 C 0 0 0 0 0 0 -5.2798 7.7440 0.0320 C 0 0 0 0 0 0 -6.2136 6.6850 0.0486 C 0 0 0 0 0 0 -5.7961 5.3344 0.0595 C 0 0 0 0 0 0 -4.4214 5.1027 0.0541 C 0 0 0 0 0 0 -2.3567 4.2154 0.0482 C 0 0 0 0 0 0 -1.2881 3.2978 0.0397 N 0 0 0 0 0 0 -1.3836 1.9635 0.0463 C 0 0 0 0 0 0 -2.4633 1.3687 0.0655 O 0 0 0 0 0 0 -0.0447 1.2857 0.0277 C 0 0 0 0 0 0 0.1326 -0.1284 0.0285 C 0 0 0 0 0 0 1.4787 -0.3369 0.0084 C 0 0 0 0 0 0 2.0541 0.9195 -0.0037 N 0 0 0 0 0 0 1.1298 1.9118 0.0079 N 0 0 0 0 0 0 3.4590 1.2670 -0.0262 C 0 0 0 0 0 0 -1.2760 -1.5796 0.0535 Br 0 0 0 0 0 0 -1.4086 7.4411 -1.8520 H 0 0 0 0 0 0 0.2795 7.4628 -1.3620 H 0 0 0 0 0 0 -0.4195 5.9921 -2.0237 H 0 0 0 0 0 0 -1.1761 7.2741 0.6829 H 0 0 0 0 0 0 -0.1965 5.8445 0.4888 H 0 0 0 0 0 0 -3.1779 8.3122 0.0102 H 0 0 0 0 0 0 -5.6362 8.7684 0.0218 H 0 0 0 0 0 0 -7.2732 6.9172 0.0517 H 0 0 0 0 0 0 -6.5209 4.5309 0.0706 H 0 0 0 0 0 0 -0.3378 3.6472 0.0202 H 0 0 0 0 0 0 2.0584 -1.2488 0.0019 H 0 0 0 0 0 0 3.6810 1.8528 -0.9188 H 0 0 0 0 0 0 3.7090 1.8543 0.8579 H 0 0 0 0 0 0 4.0713 0.3647 -0.0351 H 0 0 0 0 0 0 -3.6841 3.9164 0.0587 N 0 3 0 0 0 0 -4.0135 2.9545 0.0660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00376011 > 33.0738 > 7.07649e-05 > 1 > ZINC00376011-280 $$$$ ZINC00377349 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5664 -9.7240 -0.3620 C 0 0 0 0 0 0 -0.0436 -9.7838 -0.2142 C 0 0 0 0 0 0 0.4684 -8.4645 -0.1494 O 0 0 0 0 0 0 1.7939 -8.2735 -0.0176 C 0 0 0 0 0 0 2.6158 -9.1881 0.0517 O 0 0 0 0 0 0 2.1802 -6.8609 0.0367 C 0 0 0 0 0 0 3.4334 -6.2991 0.1667 C 0 0 0 0 0 0 3.4165 -4.8985 0.1804 N 0 0 0 0 0 0 2.1829 -4.4073 0.0672 C 0 0 0 0 0 0 0.9316 -5.6366 -0.0725 S 0 0 0 0 0 0 2.0231 -3.0082 0.0640 N 0 0 0 0 0 0 0.8867 -2.3071 -0.0458 C 0 0 0 0 0 0 -0.2417 -2.7942 -0.0651 O 0 0 0 0 0 0 1.0684 -0.8149 -0.0490 C 0 0 0 0 0 0 0.0920 0.0104 0.5531 C 0 0 0 0 0 0 0.2370 1.4123 0.5468 C 0 0 0 0 0 0 1.3545 2.0020 -0.0716 C 0 0 0 0 0 0 2.3243 1.1903 -0.6888 C 0 0 0 0 0 0 2.1818 -0.2122 -0.6836 C 0 0 0 0 0 0 1.4947 3.3478 -0.0782 F 0 0 0 0 0 0 4.7513 -7.0043 0.2887 C 0 0 0 0 0 0 -2.0220 -9.2111 0.4853 H 0 0 0 0 0 0 -1.8510 -9.1912 -1.2696 H 0 0 0 0 0 0 -1.9910 -10.7264 -0.4147 H 0 0 0 0 0 0 0.3971 -10.3110 -1.0617 H 0 0 0 0 0 0 0.2263 -10.3308 0.6903 H 0 0 0 0 0 0 2.8725 -2.4773 0.1477 H 0 0 0 0 0 0 -0.7743 -0.4351 1.0229 H 0 0 0 0 0 0 -0.5099 2.0386 1.0120 H 0 0 0 0 0 0 3.1734 1.6509 -1.1721 H 0 0 0 0 0 0 2.9279 -0.8130 -1.1833 H 0 0 0 0 0 0 4.9448 -7.6289 -0.5835 H 0 0 0 0 0 0 5.5800 -6.3017 0.3794 H 0 0 0 0 0 0 4.7713 -7.6501 1.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00377349 > -18.5114 > 4.65378e-05 > 1 > ZINC00377349-281 $$$$ ZINC00380168 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.5248 1.9556 0.6732 C 0 0 0 0 0 0 0.7193 1.1733 0.3057 C 0 0 0 0 0 0 1.9395 1.8388 0.1055 C 0 0 0 0 0 0 3.1056 1.1214 -0.2346 C 0 0 0 0 0 0 3.0510 -0.2957 -0.3964 C 0 0 0 0 0 0 1.8124 -0.9681 -0.1638 C 0 0 0 0 0 0 0.6626 -0.2241 0.1774 C 0 0 0 0 0 0 1.6525 -2.4777 -0.2454 C 0 0 0 0 0 0 4.5754 -1.2144 -0.8318 S 0 0 0 0 0 0 4.3009 -2.6154 -1.1793 O 0 0 0 0 0 0 5.4359 -0.4096 -1.7101 O 0 0 0 0 0 0 5.4521 -1.3133 0.6493 N 0 0 0 0 0 0 5.0197 -1.8507 1.8021 C 0 0 0 0 0 0 4.0340 -1.2040 2.5788 C 0 0 0 0 0 0 3.5882 -1.7805 3.7833 C 0 0 0 0 0 0 4.1313 -3.0017 4.2220 C 0 0 0 0 0 0 5.1255 -3.6461 3.4580 C 0 0 0 0 0 0 5.5710 -3.0687 2.2532 C 0 0 0 0 0 0 5.7959 -5.1433 3.9990 Cl 0 0 0 0 0 0 3.6959 -3.5575 5.3884 O 0 0 0 0 0 0 4.3884 1.9227 -0.3962 C 0 0 0 0 0 0 -0.6154 2.0320 1.7569 H 0 0 0 0 0 0 -0.4887 2.9638 0.2593 H 0 0 0 0 0 0 -1.4202 1.4676 0.2869 H 0 0 0 0 0 0 1.9805 2.9129 0.2191 H 0 0 0 0 0 0 -0.2770 -0.7304 0.3479 H 0 0 0 0 0 0 1.7941 -2.8253 -1.2691 H 0 0 0 0 0 0 2.3684 -2.9800 0.4059 H 0 0 0 0 0 0 0.6584 -2.7952 0.0692 H 0 0 0 0 0 0 6.4038 -1.5499 0.4208 H 0 0 0 0 0 0 3.6138 -0.2595 2.2659 H 0 0 0 0 0 0 2.8308 -1.2839 4.3720 H 0 0 0 0 0 0 6.3254 -3.5798 1.6733 H 0 0 0 0 0 0 4.1389 -4.3765 5.5655 H 0 0 0 0 0 0 4.6578 2.0040 -1.4496 H 0 0 0 0 0 0 4.2784 2.9352 -0.0076 H 0 0 0 0 0 0 5.2149 1.4618 0.1445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00380168 > 9.12616 > 0.000121297 > 1 > ZINC00380168-282 $$$$ ZINC00380361 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.9489 9.0851 6.1976 C 0 0 0 0 0 0 2.2777 7.8114 6.7480 C 0 0 0 0 0 0 0.8771 7.6713 6.1159 C 0 0 0 0 0 0 2.1132 7.9649 8.2725 C 0 0 0 0 0 0 3.1710 6.5703 6.4660 C 0 0 0 0 0 0 3.1925 6.0834 5.0492 C 0 0 0 0 0 0 4.0271 6.5795 4.1282 N 0 0 0 0 0 0 3.8544 5.9889 2.8846 N 0 0 0 0 0 0 2.8906 5.0611 2.9005 C 0 0 0 0 0 0 2.1091 4.8280 4.4550 S 0 0 0 0 0 0 2.4973 4.3012 1.7739 N 0 0 0 0 0 0 2.9608 4.3281 0.5122 C 0 0 0 0 0 0 3.8592 5.0616 0.1112 O 0 0 0 0 0 0 2.3090 3.3628 -0.4905 C 0 0 0 0 0 0 1.1950 2.5128 0.1145 C 0 0 0 0 0 0 -0.1378 2.9798 0.1087 C 0 0 0 0 0 0 -1.1628 2.1993 0.6788 C 0 0 0 0 0 0 -0.8628 0.9497 1.2524 C 0 0 0 0 0 0 0.4633 0.4784 1.2554 C 0 0 0 0 0 0 1.4911 1.2559 0.6864 C 0 0 0 0 0 0 -1.8478 0.2035 1.8031 F 0 0 0 0 0 0 3.0673 9.0411 5.1140 H 0 0 0 0 0 0 2.3617 9.9765 6.4212 H 0 0 0 0 0 0 3.9415 9.2325 6.6249 H 0 0 0 0 0 0 0.3782 6.7600 6.4474 H 0 0 0 0 0 0 0.2350 8.5107 6.3857 H 0 0 0 0 0 0 0.9233 7.6475 5.0263 H 0 0 0 0 0 0 3.0786 8.0759 8.7680 H 0 0 0 0 0 0 1.5168 8.8429 8.5241 H 0 0 0 0 0 0 1.6169 7.0989 8.7124 H 0 0 0 0 0 0 2.8344 5.7347 7.0804 H 0 0 0 0 0 0 4.1981 6.7654 6.7775 H 0 0 0 0 0 0 1.7553 3.6381 1.9332 H 0 0 0 0 0 0 3.0840 2.7159 -0.9034 H 0 0 0 0 0 0 1.9166 3.9434 -1.3263 H 0 0 0 0 0 0 -0.3815 3.9365 -0.3323 H 0 0 0 0 0 0 -2.1833 2.5536 0.6756 H 0 0 0 0 0 0 0.6864 -0.4836 1.6931 H 0 0 0 0 0 0 2.5054 0.8811 0.6914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 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 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00380361 > -0.511797 > 0.000100733 > 1 > ZINC00380361-283 $$$$ ZINC00380363 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.5332 8.5227 1.6961 C 0 0 0 0 0 0 4.7644 9.7661 1.2024 C 0 0 0 0 0 0 5.7825 10.7858 0.6561 C 0 0 0 0 0 0 4.0261 10.4033 2.3961 C 0 0 0 0 0 0 3.7548 9.4162 0.0728 C 0 0 0 0 0 0 2.8835 8.2217 0.3156 C 0 0 0 0 0 0 1.7262 8.2966 0.9831 N 0 0 0 0 0 0 1.1019 7.0629 1.0996 N 0 0 0 0 0 0 1.8077 6.0872 0.5160 C 0 0 0 0 0 0 3.3081 6.6033 -0.2352 S 0 0 0 0 0 0 1.4118 4.7300 0.4831 N 0 0 0 0 0 0 0.3194 4.1395 0.9928 C 0 0 0 0 0 0 -0.5734 4.7139 1.6090 O 0 0 0 0 0 0 0.2028 2.6292 0.7734 C 0 0 0 0 0 0 1.5892 1.8764 -0.1485 S 0 0 0 0 0 0 1.3114 0.1320 -0.2436 C 0 0 0 0 0 0 2.3019 -0.6770 -0.8346 C 0 0 0 0 0 0 2.1173 -2.0703 -0.9290 C 0 0 0 0 0 0 0.9386 -2.6591 -0.4320 C 0 0 0 0 0 0 -0.0542 -1.8533 0.1584 C 0 0 0 0 0 0 0.1295 -0.4595 0.2534 C 0 0 0 0 0 0 6.0412 8.0149 0.8756 H 0 0 0 0 0 0 6.2920 8.7923 2.4319 H 0 0 0 0 0 0 4.8721 7.7998 2.1759 H 0 0 0 0 0 0 5.2879 11.6905 0.3000 H 0 0 0 0 0 0 6.4974 11.0873 1.4229 H 0 0 0 0 0 0 6.3544 10.3756 -0.1771 H 0 0 0 0 0 0 3.3076 9.7124 2.8395 H 0 0 0 0 0 0 4.7188 10.6975 3.1854 H 0 0 0 0 0 0 3.4740 11.2950 2.0969 H 0 0 0 0 0 0 4.2987 9.2252 -0.8527 H 0 0 0 0 0 0 3.1124 10.2723 -0.1385 H 0 0 0 0 0 0 2.0371 4.0964 0.0082 H 0 0 0 0 0 0 -0.7284 2.4368 0.2400 H 0 0 0 0 0 0 0.1227 2.1517 1.7504 H 0 0 0 0 0 0 3.2071 -0.2283 -1.2170 H 0 0 0 0 0 0 2.8801 -2.6863 -1.3828 H 0 0 0 0 0 0 0.7959 -3.7281 -0.5040 H 0 0 0 0 0 0 -0.9591 -2.3049 0.5390 H 0 0 0 0 0 0 -0.6479 0.1333 0.7083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 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 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00380363 > -7.45499 > 9.32116e-05 > 1 > ZINC00380363-284 $$$$ ZINC00381496 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.1232 -9.6599 0.1236 C 0 0 0 0 0 0 2.8329 -8.3520 0.0584 C 0 0 0 0 0 0 2.4645 -7.0609 0.3090 C 0 0 0 0 0 0 3.6137 -6.2536 0.0611 C 0 0 0 0 0 0 4.6085 -7.1233 -0.3098 C 0 0 0 0 0 0 4.1365 -8.4017 -0.3221 O 0 0 0 0 0 0 6.0445 -6.9672 -0.6909 C 0 0 0 0 0 0 3.8080 -4.7914 0.1802 C 0 0 0 0 0 0 4.9151 -4.2884 0.3710 O 0 0 0 0 0 0 2.7016 -4.0528 0.0144 N 0 0 0 0 0 0 2.6768 -2.6996 0.0775 N 0 0 0 0 0 0 1.5510 -2.1104 -0.1139 C 0 0 0 0 0 0 1.3950 -0.6406 -0.0719 C 0 0 0 0 0 0 0.0981 -0.1250 -0.2925 C 0 0 0 0 0 0 -0.1426 1.2607 -0.2705 C 0 0 0 0 0 0 0.9125 2.1557 -0.0270 C 0 0 0 0 0 0 2.2099 1.6604 0.1943 C 0 0 0 0 0 0 2.4597 0.2740 0.1740 C 0 0 0 0 0 0 3.7446 -0.1308 0.3968 O 0 0 0 0 0 0 -2.0086 1.9611 -0.5894 Br 0 0 0 0 0 0 2.6147 -10.3291 0.8299 H 0 0 0 0 0 0 1.0895 -9.5299 0.4433 H 0 0 0 0 0 0 2.1184 -10.1444 -0.8528 H 0 0 0 0 0 0 1.4881 -6.7404 0.6398 H 0 0 0 0 0 0 6.6300 -6.6126 0.1575 H 0 0 0 0 0 0 6.4707 -7.9135 -1.0240 H 0 0 0 0 0 0 6.1540 -6.2438 -1.4987 H 0 0 0 0 0 0 1.8302 -4.5206 -0.1775 H 0 0 0 0 0 0 0.6584 -2.7043 -0.3181 H 0 0 0 0 0 0 -0.7330 -0.7881 -0.4822 H 0 0 0 0 0 0 0.7263 3.2195 -0.0104 H 0 0 0 0 0 0 3.0225 2.3478 0.3815 H 0 0 0 0 0 0 3.8371 -1.0791 0.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC00381496 > 3.68606 > 0.000151695 > 1 > ZINC00381496-285 $$$$ ZINC00382534 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 12.3907 -1.7674 1.2724 C 0 0 0 0 0 0 11.7937 -2.0048 -0.1226 C 0 0 0 0 0 0 12.0334 -3.4429 -0.6057 C 0 0 0 0 0 0 10.3155 -1.6427 -0.1644 C 0 0 0 0 0 0 9.8625 -0.6043 -1.0045 C 0 0 0 0 0 0 8.4958 -0.2646 -1.0475 C 0 0 0 0 0 0 7.5580 -0.9623 -0.2466 C 0 0 0 0 0 0 8.0175 -1.9996 0.5912 C 0 0 0 0 0 0 9.3825 -2.3380 0.6334 C 0 0 0 0 0 0 6.7035 -3.0123 1.7446 Br 0 0 0 0 0 0 6.2061 -0.6959 -0.2271 O 0 0 0 0 0 0 5.7042 0.3448 -1.0599 C 0 0 0 0 0 0 4.1896 0.4592 -0.8739 C 0 0 0 0 0 0 3.5594 1.3067 -1.5100 O 0 0 0 0 0 0 3.6263 -0.3946 -0.0050 N 0 0 0 0 0 0 2.2670 -0.5043 0.3514 C 0 0 0 0 0 0 1.2978 0.2684 -0.1535 N 0 0 0 0 0 0 1.3960 1.0095 -0.8333 H 0 0 0 0 0 0 0.2141 -0.2031 0.4734 C 0 0 0 0 0 0 0.4735 -1.2056 1.3182 N 0 0 0 0 0 0 1.8445 -1.4064 1.2365 N 0 0 0 0 0 0 12.2537 -0.7315 1.5845 H 0 0 0 0 0 0 11.9267 -2.4045 2.0258 H 0 0 0 0 0 0 13.4614 -1.9735 1.2816 H 0 0 0 0 0 0 12.3188 -1.3428 -0.8131 H 0 0 0 0 0 0 11.6450 -3.5854 -1.6148 H 0 0 0 0 0 0 13.0980 -3.6772 -0.6283 H 0 0 0 0 0 0 11.5493 -4.1742 0.0419 H 0 0 0 0 0 0 10.5621 -0.0602 -1.6230 H 0 0 0 0 0 0 8.1949 0.5365 -1.7048 H 0 0 0 0 0 0 9.7053 -3.1366 1.2843 H 0 0 0 0 0 0 5.9112 0.1330 -2.1100 H 0 0 0 0 0 0 6.1604 1.3012 -0.8004 H 0 0 0 0 0 0 4.2565 -1.0405 0.4512 H 0 0 0 0 0 0 -0.7810 0.1870 0.3146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC00382534 > -20.4056 > 7.66196e-05 > 1 > ZINC00382534-286 $$$$ ZINC00383373 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6527 4.1862 0.0061 C 0 0 0 0 0 0 5.9128 2.8780 -0.0210 C 0 0 0 0 0 0 6.5273 1.6466 -0.0601 C 0 0 0 0 0 0 5.3650 0.3425 -0.0838 S 0 0 0 0 0 0 4.0354 1.4608 -0.0404 C 0 0 0 0 0 0 4.4841 2.7532 -0.0099 C 0 0 0 0 0 0 3.4417 3.8169 0.0294 C 0 0 0 0 0 0 3.7150 5.0209 0.0704 O 0 0 0 0 0 0 2.1641 3.3544 0.0188 N 0 0 0 0 0 0 1.8383 1.9646 -0.0066 C 0 0 0 0 0 0 2.7331 1.0156 -0.0378 N 0 0 0 0 0 0 0.0324 1.6595 0.0207 S 0 0 0 0 0 0 -0.0177 -0.1526 -0.0414 C 0 0 0 0 0 0 -1.4594 -0.6219 -0.0147 C 0 0 0 0 0 0 -2.0850 -0.9231 1.2136 C 0 0 0 0 0 0 -3.4258 -1.3543 1.2375 C 0 0 0 0 0 0 -4.1462 -1.4835 0.0342 C 0 0 0 0 0 0 -3.5262 -1.1795 -1.1932 C 0 0 0 0 0 0 -2.1855 -0.7483 -1.2180 C 0 0 0 0 0 0 1.1496 4.3245 0.0350 N 0 0 0 0 0 0 7.9901 1.3457 -0.0831 C 0 0 0 0 0 0 6.4124 4.7532 0.9057 H 0 0 0 0 0 0 7.7339 4.0555 -0.0152 H 0 0 0 0 0 0 6.3845 4.8051 -0.8505 H 0 0 0 0 0 0 0.4757 -0.5042 -0.9484 H 0 0 0 0 0 0 0.5293 -0.5667 0.8065 H 0 0 0 0 0 0 -1.5406 -0.8222 2.1415 H 0 0 0 0 0 0 -3.9027 -1.5845 2.1793 H 0 0 0 0 0 0 -5.1749 -1.8132 0.0529 H 0 0 0 0 0 0 -4.0800 -1.2750 -2.1160 H 0 0 0 0 0 0 -1.7180 -0.5117 -2.1631 H 0 0 0 0 0 0 0.6725 4.2887 0.9329 H 0 0 0 0 0 0 1.6047 5.2351 -0.0442 H 0 0 0 0 0 0 8.4817 1.7437 0.8047 H 0 0 0 0 0 0 8.1720 0.2711 -0.1109 H 0 0 0 0 0 0 8.4626 1.7862 -0.9611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00383373 > 18.1086 > 8.45853e-05 > 1 > ZINC00383373-287 $$$$ ZINC00384633 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.0629 3.1383 -5.0544 C 0 0 0 0 0 0 -2.3768 2.7143 -3.7667 C 0 0 0 0 0 0 -1.5827 3.6407 -3.0706 C 0 0 0 0 0 0 -0.9422 3.2885 -1.8592 C 0 0 0 0 0 0 -1.1125 1.9719 -1.3442 C 0 0 0 0 0 0 -1.8708 1.0097 -2.0771 C 0 0 0 0 0 0 -2.5192 1.4006 -3.2748 C 0 0 0 0 0 0 -3.5035 0.2837 -4.1626 Cl 0 0 0 0 0 0 -2.0000 -0.4381 -1.6049 C 0 0 0 0 0 0 -0.3534 1.5153 0.2547 S 0 0 0 0 0 0 0.1303 2.7014 0.9752 O 0 0 0 0 0 0 -1.2111 0.5556 0.9645 O 0 0 0 0 0 0 1.0402 0.6477 -0.2309 N 0 0 1 0 0 0 2.1054 1.3742 -0.9116 C 0 0 0 0 0 0 3.4596 0.7943 -0.5661 C 0 0 0 0 0 0 4.1290 1.2196 0.6000 C 0 0 0 0 0 0 5.3816 0.6696 0.9356 C 0 0 0 0 0 0 5.9646 -0.3107 0.1093 C 0 0 0 0 0 0 5.2935 -0.7437 -1.0509 C 0 0 0 0 0 0 4.0408 -0.1941 -1.3871 C 0 0 0 0 0 0 -0.1251 4.1804 -1.1974 O 0 0 0 0 0 0 -0.2420 5.5672 -1.4820 C 0 0 0 0 0 0 -2.7213 2.5231 -5.8876 H 0 0 0 0 0 0 -4.1436 3.0234 -4.9643 H 0 0 0 0 0 0 -2.8566 4.1801 -5.2999 H 0 0 0 0 0 0 -1.4700 4.6276 -3.4915 H 0 0 0 0 0 0 -2.7848 -0.5223 -0.8527 H 0 0 0 0 0 0 -2.2342 -1.1316 -2.4103 H 0 0 0 0 0 0 -1.0686 -0.8060 -1.1774 H 0 0 0 0 0 0 1.4009 0.1023 0.5494 H 0 0 0 0 0 0 1.9348 1.3459 -1.9883 H 0 0 0 0 0 0 2.0885 2.4266 -0.6213 H 0 0 0 0 0 0 3.6816 1.9676 1.2401 H 0 0 0 0 0 0 5.8936 0.9984 1.8285 H 0 0 0 0 0 0 6.9249 -0.7334 0.3678 H 0 0 0 0 0 0 5.7385 -1.5000 -1.6813 H 0 0 0 0 0 0 3.5263 -0.5360 -2.2737 H 0 0 0 0 0 0 0.3223 6.1316 -0.7396 H 0 0 0 0 0 0 0.1725 5.8089 -2.4612 H 0 0 0 0 0 0 -1.2786 5.9037 -1.4320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 9 28 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 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00384633 > 8.56747 > 0.000154662 > 1 > 13_R_10_14_30 > 13_R_10_14_30 > ZINC00384633-288 $$$$ ZINC00384635 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.8910 -4.9843 -0.9649 C 0 0 0 0 0 0 0.0765 -4.4519 0.2234 C 0 0 0 0 0 0 0.5372 -5.0693 1.5519 C 0 0 0 0 0 0 0.1009 -2.9309 0.2805 C 0 0 0 0 0 0 1.3136 -2.2337 0.4589 C 0 0 0 0 0 0 1.3297 -0.8265 0.5172 C 0 0 0 0 0 0 0.1288 -0.0804 0.3977 C 0 0 0 0 0 0 -1.0832 -0.7912 0.2137 C 0 0 0 0 0 0 -1.0974 -2.1995 0.1579 C 0 0 0 0 0 0 -2.6575 0.0714 0.0704 S 0 0 0 0 0 0 -2.5714 1.1054 -0.9706 O 0 0 0 0 0 0 -3.7633 -0.8991 0.0827 O 0 0 0 0 0 0 -2.7903 0.9433 1.5523 N 0 0 0 0 0 0 -2.5615 0.5099 2.8031 C 0 0 0 0 0 0 -2.8109 -0.8286 3.1804 C 0 0 0 0 0 0 -2.5495 -1.2552 4.4968 C 0 0 0 0 0 0 -2.0431 -0.3473 5.4443 C 0 0 0 0 0 0 -1.8019 0.9892 5.0772 C 0 0 0 0 0 0 -2.0627 1.4179 3.7610 C 0 0 0 0 0 0 -1.7894 -0.7581 6.7081 F 0 0 0 0 0 0 0.0855 1.2978 0.4726 O 0 0 0 0 0 0 1.3098 2.0136 0.5410 C 0 0 0 0 0 0 1.9471 -4.7277 -0.8807 H 0 0 0 0 0 0 0.8203 -6.0701 -1.0339 H 0 0 0 0 0 0 0.5233 -4.5719 -1.9052 H 0 0 0 0 0 0 -0.9579 -4.7629 0.0669 H 0 0 0 0 0 0 -0.0805 -4.7191 2.3796 H 0 0 0 0 0 0 0.4639 -6.1569 1.5257 H 0 0 0 0 0 0 1.5723 -4.8142 1.7796 H 0 0 0 0 0 0 2.2419 -2.7782 0.5560 H 0 0 0 0 0 0 2.2834 -0.3433 0.6624 H 0 0 0 0 0 0 -2.0394 -2.7101 0.0203 H 0 0 0 0 0 0 -2.6502 1.9273 1.3931 H 0 0 0 0 0 0 -3.2120 -1.5388 2.4722 H 0 0 0 0 0 0 -2.7409 -2.2783 4.7836 H 0 0 0 0 0 0 -1.4163 1.6829 5.8092 H 0 0 0 0 0 0 -1.8687 2.4468 3.4954 H 0 0 0 0 0 0 1.9495 1.7954 -0.3154 H 0 0 0 0 0 0 1.1005 3.0832 0.5302 H 0 0 0 0 0 0 1.8490 1.7935 1.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00384635 > 1.43703 > 8.11409e-05 > 1 > ZINC00384635-289 $$$$ ZINC00384662 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.0144 1.1233 -1.3007 C 0 0 0 0 0 0 -0.1536 0.6753 -0.1189 C 0 0 0 0 0 0 -0.6516 1.3126 1.0473 O 0 0 0 0 0 0 -0.0764 1.0319 2.2692 C 0 0 0 0 0 0 1.0811 0.2225 2.4078 C 0 0 0 0 0 0 1.6482 -0.0234 3.6762 C 0 0 0 0 0 0 1.0604 0.5427 4.8277 C 0 0 0 0 0 0 -0.0856 1.3440 4.7059 C 0 0 0 0 0 0 -0.6530 1.5871 3.4404 C 0 0 0 0 0 0 -2.1314 2.6185 3.3900 S 0 0 0 0 0 0 -3.0587 2.1031 2.3726 O 0 0 0 0 0 0 -2.6005 2.8491 4.7638 O 0 0 0 0 0 0 -1.5508 4.1316 2.8326 N 0 0 1 0 0 0 -1.1746 4.2846 1.4321 C 0 0 0 0 0 0 -1.2749 5.7307 0.9950 C 0 0 0 0 0 0 -2.3485 6.1572 0.1855 C 0 0 0 0 0 0 -2.4437 7.5065 -0.2079 C 0 0 0 0 0 0 -1.4691 8.4333 0.2104 C 0 0 0 0 0 0 -0.4003 8.0115 1.0249 C 0 0 0 0 0 0 -0.3046 6.6623 1.4185 C 0 0 0 0 0 0 1.7319 0.2653 6.3946 Cl 0 0 0 0 0 0 2.8870 -0.8934 3.7935 C 0 0 0 0 0 0 -0.9656 2.2043 -1.4332 H 0 0 0 0 0 0 -0.6820 0.6557 -2.2274 H 0 0 0 0 0 0 -2.0593 0.8534 -1.1442 H 0 0 0 0 0 0 -0.2057 -0.4097 -0.0145 H 0 0 0 0 0 0 0.8855 0.9568 -0.2960 H 0 0 0 0 0 0 1.5559 -0.2206 1.5463 H 0 0 0 0 0 0 -0.5342 1.7743 5.5888 H 0 0 0 0 0 0 -2.1560 4.8860 3.1504 H 0 0 0 0 0 0 -0.1579 3.9198 1.2842 H 0 0 0 0 0 0 -1.8250 3.6730 0.8046 H 0 0 0 0 0 0 -3.1040 5.4531 -0.1337 H 0 0 0 0 0 0 -3.2666 7.8311 -0.8284 H 0 0 0 0 0 0 -1.5436 9.4684 -0.0903 H 0 0 0 0 0 0 0.3445 8.7234 1.3504 H 0 0 0 0 0 0 0.5124 6.3429 2.0497 H 0 0 0 0 0 0 3.7059 -0.3288 4.2406 H 0 0 0 0 0 0 2.6837 -1.7585 4.4257 H 0 0 0 0 0 0 3.2198 -1.2576 2.8214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 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 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00384662 > -9.844 > 0.000157499 > 1 > 13_R_10_14_30 > 13_R_10_14_30 > ZINC00384662-290 $$$$ ZINC00384698 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.0207 0.9722 -1.4955 C 0 0 0 0 0 0 0.6851 0.6022 -0.1899 C 0 0 0 0 0 0 -0.1120 1.0621 0.8918 O 0 0 0 0 0 0 0.3253 0.8468 2.1829 C 0 0 0 0 0 0 1.5341 0.1761 2.4849 C 0 0 0 0 0 0 1.9285 -0.0132 3.8189 C 0 0 0 0 0 0 1.1210 0.4465 4.8750 C 0 0 0 0 0 0 -0.1065 1.1090 4.5993 C 0 0 0 0 0 0 -0.4864 1.3233 3.2440 C 0 0 0 0 0 0 -1.7733 2.0716 2.9125 C 0 0 0 0 0 0 -1.0029 1.5959 5.7350 C 0 0 0 0 0 0 1.7318 0.1537 6.5543 S 0 0 0 0 0 0 3.0743 -0.4464 6.5111 O 0 0 0 0 0 0 1.4798 1.3380 7.3899 O 0 0 0 0 0 0 0.7039 -1.0665 7.2157 N 0 0 0 0 0 0 0.2772 -2.2288 6.7012 C 0 0 0 0 0 0 -0.4232 -3.1220 7.5349 C 0 0 0 0 0 0 -0.8815 -4.3381 6.9947 C 0 0 0 0 0 0 -0.6297 -4.6166 5.6411 C 0 0 0 0 0 0 0.0740 -3.6614 4.8867 C 0 0 0 0 0 0 0.5136 -2.4951 5.4029 N 0 0 0 0 0 0 -1.1720 -6.0903 4.9273 Cl 0 0 0 0 0 0 -1.0066 0.5103 -1.5496 H 0 0 0 0 0 0 -0.1515 2.0515 -1.5750 H 0 0 0 0 0 0 0.5548 0.6388 -2.3591 H 0 0 0 0 0 0 0.8128 -0.4801 -0.1368 H 0 0 0 0 0 0 1.6715 1.0679 -0.1624 H 0 0 0 0 0 0 2.1843 -0.2036 1.7125 H 0 0 0 0 0 0 2.8531 -0.5261 4.0387 H 0 0 0 0 0 0 -2.6381 1.4373 3.1066 H 0 0 0 0 0 0 -1.8599 2.9775 3.5122 H 0 0 0 0 0 0 -1.8221 2.3868 1.8708 H 0 0 0 0 0 0 -0.6700 2.5752 6.0801 H 0 0 0 0 0 0 -2.0488 1.6734 5.4437 H 0 0 0 0 0 0 -0.9873 0.9145 6.5830 H 0 0 0 0 0 0 0.5241 -0.9223 8.1923 H 0 0 0 0 0 0 -0.6099 -2.8950 8.5739 H 0 0 0 0 0 0 -1.4190 -5.0455 7.6087 H 0 0 0 0 0 0 0.2879 -3.8335 3.8422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 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 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 M END > ZINC00384698 > -35.7769 > 7.12856e-05 > 1 > ZINC00384698-291 $$$$ ZINC00384700 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.3849 -5.2378 -1.1418 C 0 0 0 0 0 0 -0.3350 -4.6650 0.0880 C 0 0 0 0 0 0 0.1710 -5.2993 1.3917 C 0 0 0 0 0 0 -0.2375 -3.1468 0.1363 C 0 0 0 0 0 0 1.0140 -2.5051 0.2385 C 0 0 0 0 0 0 1.0963 -1.1001 0.2955 C 0 0 0 0 0 0 -0.0753 -0.3009 0.2498 C 0 0 0 0 0 0 -1.3271 -0.9559 0.1397 C 0 0 0 0 0 0 -1.4071 -2.3620 0.0863 C 0 0 0 0 0 0 -2.8677 -0.0225 0.0803 S 0 0 0 0 0 0 -2.7749 1.0226 -0.9511 O 0 0 0 0 0 0 -4.0197 -0.9385 0.1034 O 0 0 0 0 0 0 -2.9268 0.8427 1.5724 N 0 0 0 0 0 0 -2.6001 0.4591 2.8140 C 0 0 0 0 0 0 -2.5813 1.4231 3.8406 C 0 0 0 0 0 0 -2.2384 1.0201 5.1445 C 0 0 0 0 0 0 -1.9258 -0.3295 5.3774 C 0 0 0 0 0 0 -1.9749 -1.2195 4.2899 C 0 0 0 0 0 0 -2.3012 -0.8355 3.0390 N 0 0 0 0 0 0 -1.4935 -0.8762 6.9553 Cl 0 0 0 0 0 0 -0.0516 1.0776 0.3285 O 0 0 0 0 0 0 1.2048 1.7379 0.3021 C 0 0 0 0 0 0 -0.0163 -4.8106 -2.0616 H 0 0 0 0 0 0 1.4548 -5.0306 -1.1189 H 0 0 0 0 0 0 0.2597 -6.3192 -1.2012 H 0 0 0 0 0 0 -1.3902 -4.9272 -0.0078 H 0 0 0 0 0 0 -0.3831 -4.9177 2.2501 H 0 0 0 0 0 0 0.0460 -6.3823 1.3758 H 0 0 0 0 0 0 1.2277 -5.0911 1.5597 H 0 0 0 0 0 0 1.9208 -3.0910 0.2801 H 0 0 0 0 0 0 2.0774 -0.6602 0.3829 H 0 0 0 0 0 0 -2.3790 -2.8278 0.0150 H 0 0 0 0 0 0 -3.1081 1.8200 1.4366 H 0 0 0 0 0 0 -2.8253 2.4566 3.6457 H 0 0 0 0 0 0 -2.2147 1.7354 5.9532 H 0 0 0 0 0 0 -1.7420 -2.2656 4.4239 H 0 0 0 0 0 0 1.7996 1.4978 1.1843 H 0 0 0 0 0 0 1.7699 1.4875 -0.5968 H 0 0 0 0 0 0 1.0429 2.8158 0.2985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00384700 > -27.5944 > 7.61001e-05 > 1 > ZINC00384700-292 $$$$ ZINC00384727 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.6086 4.1808 7.7386 C 0 0 0 0 0 0 5.1865 4.1500 7.1688 C 0 0 0 0 0 0 4.9832 2.9890 6.2148 C 0 0 0 0 0 0 4.5406 1.7421 6.7001 C 0 0 0 0 0 0 4.3564 0.6627 5.8154 C 0 0 0 0 0 0 4.6078 0.8207 4.4350 C 0 0 0 0 0 0 5.0669 2.0650 3.9553 C 0 0 0 0 0 0 5.2506 3.1452 4.8398 C 0 0 0 0 0 0 4.4303 -0.1884 3.5644 N 0 0 0 0 0 0 3.3122 -1.4976 3.6242 S 0 0 0 0 0 0 3.7486 -2.3605 4.7313 O 0 0 0 0 0 0 3.2448 -1.9894 2.2413 O 0 0 0 0 0 0 1.7624 -0.7050 4.0393 C 0 0 0 0 0 0 1.2303 -0.8287 5.3359 C 0 0 0 0 0 0 0.0216 -0.1788 5.6493 C 0 0 0 0 0 0 -0.6457 0.5859 4.6711 C 0 0 0 0 0 0 -0.1169 0.7097 3.3641 C 0 0 0 0 0 0 1.1008 0.0531 3.0558 C 0 0 0 0 0 0 -0.8247 1.4731 2.4588 O 0 0 0 0 0 0 -0.3364 1.5807 1.1298 C 0 0 0 0 0 0 -1.3091 2.4504 0.3321 C 0 0 0 0 0 0 -2.1241 1.3725 5.0912 Cl 0 0 0 0 0 0 6.8316 3.2659 8.2884 H 0 0 0 0 0 0 7.3485 4.2809 6.9440 H 0 0 0 0 0 0 6.7371 5.0202 8.4220 H 0 0 0 0 0 0 4.9730 5.0854 6.6498 H 0 0 0 0 0 0 4.4617 4.0802 7.9811 H 0 0 0 0 0 0 4.3489 1.6054 7.7546 H 0 0 0 0 0 0 4.0362 -0.2884 6.2144 H 0 0 0 0 0 0 5.2760 2.2077 2.9052 H 0 0 0 0 0 0 5.6006 4.0939 4.4592 H 0 0 0 0 0 0 4.8447 -0.0754 2.6544 H 0 0 0 0 0 0 1.7506 -1.4162 6.0788 H 0 0 0 0 0 0 -0.3977 -0.2634 6.6411 H 0 0 0 0 0 0 1.5554 0.1111 2.0791 H 0 0 0 0 0 0 -0.2631 0.5946 0.6681 H 0 0 0 0 0 0 0.6542 2.0382 1.1229 H 0 0 0 0 0 0 -2.3054 2.0079 0.3179 H 0 0 0 0 0 0 -1.3919 3.4453 0.7702 H 0 0 0 0 0 0 -0.9773 2.5639 -0.6999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00384727 > -16.2642 > 5.87177e-05 > 1 > ZINC00384727-293 $$$$ ZINC00387212 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.5736 0.3364 1.3057 C 0 0 0 0 0 0 2.3900 0.4286 0.3647 C 0 0 0 0 0 0 2.5590 0.9321 -0.9398 C 0 0 0 0 0 0 1.4592 1.0162 -1.8148 C 0 0 0 0 0 0 0.1757 0.5954 -1.4015 C 0 0 0 0 0 0 0.0076 0.0864 -0.0860 C 0 0 0 0 0 0 1.1133 0.0061 0.7866 C 0 0 0 0 0 0 -1.5842 -0.5036 0.5331 S 0 0 0 0 0 0 -1.4503 -0.9388 1.9317 O 0 0 0 0 0 0 -2.6575 0.4149 0.1266 O 0 0 0 0 0 0 -1.8733 -1.9439 -0.3747 N 0 0 0 0 0 0 -1.0249 -2.9403 -0.6826 C 0 0 0 0 0 0 0.0184 -3.3107 0.1912 C 0 0 0 0 0 0 0.8995 -4.3521 -0.1522 C 0 0 0 0 0 0 0.7303 -5.0284 -1.3727 C 0 0 0 0 0 0 -0.3209 -4.6872 -2.2708 C 0 0 0 0 0 0 -1.1899 -3.6387 -1.8976 C 0 0 0 0 0 0 -0.3783 -5.4355 -3.4434 N 0 0 0 0 0 0 0.6061 -6.3421 -3.4555 C 0 0 0 0 0 0 1.6758 -6.3516 -2.0466 S 0 0 0 0 0 0 0.7866 -7.2868 -4.5926 C 0 0 0 0 0 0 -0.9787 0.7067 -2.3833 C 0 0 0 0 0 0 4.0906 -0.6137 1.1688 H 0 0 0 0 0 0 4.2826 1.1436 1.1190 H 0 0 0 0 0 0 3.2530 0.4062 2.3457 H 0 0 0 0 0 0 3.5335 1.2577 -1.2759 H 0 0 0 0 0 0 1.6098 1.4080 -2.8105 H 0 0 0 0 0 0 0.9725 -0.3842 1.7840 H 0 0 0 0 0 0 -2.7267 -1.8887 -0.9038 H 0 0 0 0 0 0 0.1416 -2.8096 1.1423 H 0 0 0 0 0 0 1.6971 -4.6376 0.5170 H 0 0 0 0 0 0 -1.9812 -3.3863 -2.5843 H 0 0 0 0 0 0 1.6370 -7.9438 -4.4110 H 0 0 0 0 0 0 -0.1079 -7.8975 -4.7155 H 0 0 0 0 0 0 0.9628 -6.7320 -5.5141 H 0 0 0 0 0 0 -1.6930 1.4591 -2.0479 H 0 0 0 0 0 0 -0.6311 1.0001 -3.3740 H 0 0 0 0 0 0 -1.4983 -0.2448 -2.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 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 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00387212 > -5.2463 > 0.000123023 > 1 > ZINC00387212-294 $$$$ ZINC00387662 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.3581 -6.1757 -3.5005 C 0 0 0 0 0 0 3.3236 -6.5410 -2.4276 C 0 0 0 0 0 0 3.9535 -6.9270 -1.1717 N 0 0 0 0 0 0 4.2999 -6.1631 -0.1139 C 0 0 0 0 0 0 4.8376 -6.8494 0.8960 N 0 0 0 0 0 0 4.8691 -8.1583 0.4709 N 0 0 0 0 0 0 4.3392 -8.1497 -0.7532 C 0 0 0 0 0 0 4.1535 -9.6429 -1.7581 S 0 0 0 0 0 0 4.0609 -4.6882 -0.0604 C 0 0 0 0 0 0 2.7054 -4.3459 0.5820 C 0 0 0 0 0 0 2.4255 -2.9132 0.5486 N 0 0 0 0 0 0 2.0478 -2.2455 -0.5482 C 0 0 0 0 0 0 1.8997 -2.7904 -1.6407 O 0 0 0 0 0 0 1.7434 -0.7895 -0.3486 C 0 0 0 0 0 0 0.7370 -0.1726 -1.1228 C 0 0 0 0 0 0 0.4454 1.1955 -0.9582 C 0 0 0 0 0 0 1.1658 1.9643 -0.0223 C 0 0 0 0 0 0 2.1854 1.3601 0.7406 C 0 0 0 0 0 0 2.4762 -0.0085 0.5760 C 0 0 0 0 0 0 0.8563 3.4369 0.1507 C 0 0 0 0 0 0 3.8657 -5.8885 -4.4300 H 0 0 0 0 0 0 4.9815 -5.3385 -3.1857 H 0 0 0 0 0 0 5.0144 -7.0185 -3.7204 H 0 0 0 0 0 0 2.6938 -7.3605 -2.7748 H 0 0 0 0 0 0 2.6512 -5.7010 -2.2486 H 0 0 0 0 0 0 4.7032 -10.4498 -0.8465 H 0 0 0 0 0 0 4.1349 -4.2773 -1.0671 H 0 0 0 0 0 0 4.8693 -4.2313 0.5112 H 0 0 0 0 0 0 2.6895 -4.6885 1.6173 H 0 0 0 0 0 0 1.9030 -4.8803 0.0691 H 0 0 0 0 0 0 2.4581 -2.3961 1.4135 H 0 0 0 0 0 0 0.1847 -0.7545 -1.8478 H 0 0 0 0 0 0 -0.3303 1.6506 -1.5575 H 0 0 0 0 0 0 2.7532 1.9460 1.4493 H 0 0 0 0 0 0 3.2751 -0.4458 1.1567 H 0 0 0 0 0 0 1.0727 3.7645 1.1679 H 0 0 0 0 0 0 1.4583 4.0306 -0.5375 H 0 0 0 0 0 0 -0.1960 3.6396 -0.0504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 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 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00387662 > -4.06137 > 5.44017e-05 > 1 > ZINC00387662-295 $$$$ ZINC00397717 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.8686 2.0207 -1.2083 C 0 0 0 0 0 0 -2.8449 2.9946 -1.0697 O 0 0 0 0 0 0 -1.6256 2.5939 -0.5678 C 0 0 0 0 0 0 -1.3198 1.2656 -0.1886 C 0 0 0 0 0 0 -0.0456 0.9429 0.3141 C 0 0 0 0 0 0 0.9508 1.9396 0.4499 C 0 0 0 0 0 0 0.6496 3.2671 0.0743 C 0 0 0 0 0 0 -0.6337 3.5844 -0.4322 C 0 0 0 0 0 0 1.6972 4.2110 0.2375 N 0 0 0 0 0 0 1.7031 5.5744 0.0082 C 0 0 0 0 0 0 0.7811 6.2708 -0.4153 O 0 0 0 0 0 0 2.9271 6.0351 0.3235 O 0 0 0 0 0 0 3.1819 7.3798 0.2214 C 0 0 0 0 0 0 3.7744 7.8909 -0.9513 C 0 0 0 0 0 0 4.0661 9.2640 -1.0574 C 0 0 0 0 0 0 3.7848 10.1450 0.0052 C 0 0 0 0 0 0 3.2096 9.6239 1.1908 C 0 0 0 0 0 0 2.9168 8.2504 1.3021 C 0 0 0 0 0 0 2.2472 7.6506 2.7785 Cl 0 0 0 0 0 0 4.1023 11.4717 -0.1858 O 0 0 0 0 0 0 3.7897 12.3919 0.8501 C 0 0 0 0 0 0 2.2217 1.6960 0.9334 O 0 0 0 0 0 0 2.5453 0.3745 1.3398 C 0 0 0 0 0 0 -3.5758 1.2304 -1.9008 H 0 0 0 0 0 0 -4.1329 1.5804 -0.2459 H 0 0 0 0 0 0 -4.7637 2.4953 -1.6101 H 0 0 0 0 0 0 -2.0465 0.4728 -0.2743 H 0 0 0 0 0 0 0.1413 -0.0831 0.5890 H 0 0 0 0 0 0 -0.8902 4.5893 -0.7285 H 0 0 0 0 0 0 2.5620 3.8390 0.5992 H 0 0 0 0 0 0 3.9959 7.2299 -1.7761 H 0 0 0 0 0 0 4.5096 9.6488 -1.9644 H 0 0 0 0 0 0 2.9860 10.2555 2.0359 H 0 0 0 0 0 0 4.0778 13.3958 0.5384 H 0 0 0 0 0 0 2.7195 12.4071 1.0611 H 0 0 0 0 0 0 4.3361 12.1621 1.7658 H 0 0 0 0 0 0 1.9010 0.0383 2.1533 H 0 0 0 0 0 0 2.4750 -0.3271 0.5076 H 0 0 0 0 0 0 3.5726 0.3515 1.7032 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 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00397717 > -1.17892 > 0.000101379 > 1 > ZINC00397717-296 $$$$ ZINC00397739 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5219 6.0392 -1.1236 C 0 0 0 0 0 0 -0.0624 6.2314 0.1565 O 0 0 0 0 0 0 -0.4170 5.1186 0.8949 C 0 0 0 0 0 0 -0.2245 3.7845 0.4562 C 0 0 0 0 0 0 -0.6112 2.6868 1.2652 C 0 0 0 0 0 0 -1.1951 2.9429 2.5241 C 0 0 0 0 0 0 -1.3902 4.2628 2.9682 C 0 0 0 0 0 0 -1.0034 5.3542 2.1574 C 0 0 0 0 0 0 -1.1634 6.7157 2.5270 N 0 0 0 0 0 0 -1.7051 7.2596 3.6759 C 0 0 0 0 0 0 -2.1745 6.6655 4.6442 O 0 0 0 0 0 0 -1.6381 8.5823 3.5705 O 0 0 0 0 0 0 -2.1389 9.3772 4.6317 C 0 0 0 0 0 0 -1.9668 10.8559 4.3538 C 0 0 0 0 0 0 -0.7722 11.3523 3.7984 C 0 0 0 0 0 0 -0.6584 12.7337 3.5700 C 0 0 0 0 0 0 -1.6378 13.6098 3.8632 N 0 0 0 0 0 0 -2.7770 13.1339 4.4001 C 0 0 0 0 0 0 -2.9891 11.7704 4.6666 C 0 0 0 0 0 0 -1.6803 1.6340 3.5420 Cl 0 0 0 0 0 0 -0.4512 1.3662 0.8967 O 0 0 0 0 0 0 0.1313 1.0748 -0.3646 C 0 0 0 0 0 0 0.7354 7.0102 -1.5705 H 0 0 0 0 0 0 1.4649 5.4951 -1.0544 H 0 0 0 0 0 0 -0.1546 5.5099 -1.7960 H 0 0 0 0 0 0 0.2224 3.6014 -0.5057 H 0 0 0 0 0 0 -1.8401 4.4040 3.9380 H 0 0 0 0 0 0 -0.8394 7.3915 1.8510 H 0 0 0 0 0 0 -3.1964 9.1571 4.7862 H 0 0 0 0 0 0 -1.6159 9.1319 5.5573 H 0 0 0 0 0 0 0.0430 10.6897 3.5469 H 0 0 0 0 0 0 0.2435 13.1462 3.1423 H 0 0 0 0 0 0 -3.5423 13.8619 4.6258 H 0 0 0 0 0 0 -3.9224 11.4423 5.1003 H 0 0 0 0 0 0 0.1813 -0.0063 -0.4947 H 0 0 0 0 0 0 1.1490 1.4614 -0.4334 H 0 0 0 0 0 0 -0.4670 1.4768 -1.1833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00397739 > -47.426 > 0.0001144 > 1 > ZINC00397739-297 $$$$ ZINC00410391 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9169 3.2224 -3.0339 C 0 0 0 0 0 0 -0.3460 3.7386 -2.5326 N 0 0 0 0 0 0 -1.2277 3.1768 -1.6813 C 0 0 0 0 0 0 -2.3048 3.9275 -1.4483 N 0 0 0 0 0 0 -2.1091 5.0796 -2.1757 N 0 0 0 0 0 0 -0.9376 4.9202 -2.7960 C 0 0 0 0 0 0 -0.1960 6.1114 -3.8642 S 0 0 0 0 0 0 -1.4760 7.4141 -3.7837 C 0 0 0 0 0 0 -1.1770 8.6610 -4.6173 C 0 0 0 0 0 0 -1.9964 9.5752 -4.6325 O 0 0 0 0 0 0 -0.0139 8.6684 -5.2891 N 0 0 0 0 0 0 0.5661 9.6463 -6.1442 C 0 0 0 0 0 0 -0.0226 10.9032 -6.4305 C 0 0 0 0 0 0 0.6240 11.8132 -7.2896 C 0 0 0 0 0 0 1.8618 11.4813 -7.8706 C 0 0 0 0 0 0 2.4537 10.2358 -7.5903 C 0 0 0 0 0 0 1.8112 9.3227 -6.7321 C 0 0 0 0 0 0 2.5669 7.8006 -6.4080 Cl 0 0 0 0 0 0 -1.0299 1.8187 -1.0885 C 0 0 0 0 0 0 0.1474 1.5242 -0.1840 C 0 0 0 0 0 0 -1.2452 1.5798 0.3895 C 0 0 0 0 0 0 1.0276 3.4689 -4.0903 H 0 0 0 0 0 0 1.7398 3.6694 -2.4760 H 0 0 0 0 0 0 0.9593 2.1387 -2.9298 H 0 0 0 0 0 0 -2.4288 7.0021 -4.1183 H 0 0 0 0 0 0 -1.6092 7.7231 -2.7463 H 0 0 0 0 0 0 0.5356 7.8273 -5.1677 H 0 0 0 0 0 0 -0.9693 11.1988 -6.0056 H 0 0 0 0 0 0 0.1655 12.7688 -7.5011 H 0 0 0 0 0 0 2.3563 12.1808 -8.5294 H 0 0 0 0 0 0 3.4040 9.9774 -8.0338 H 0 0 0 0 0 0 -1.3572 1.0457 -1.7809 H 0 0 0 0 0 0 0.6173 0.5471 -0.2733 H 0 0 0 0 0 0 0.8194 2.3462 0.0559 H 0 0 0 0 0 0 -1.7127 0.6416 0.6808 H 0 0 0 0 0 0 -1.5062 2.4406 1.0030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00410391 > -12.8652 > 0.000136492 > 1 > ZINC00410391-298 $$$$ ZINC00411264 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.0871 -1.0342 -0.5013 C 0 0 0 0 0 0 -4.7438 -0.3736 -0.2405 C 0 0 0 0 0 0 -3.5883 -1.1781 -0.1688 C 0 0 0 0 0 0 -2.3273 -0.6025 0.0689 C 0 0 0 0 0 0 -2.2066 0.7936 0.2526 C 0 0 0 0 0 0 -3.3628 1.5973 0.1732 C 0 0 0 0 0 0 -4.6353 1.0294 -0.0811 C 0 0 0 0 0 0 -5.8274 1.8056 -0.1432 N 0 0 0 0 0 0 -5.9812 3.1165 -0.3959 C 0 0 0 0 0 0 -5.0609 3.8955 -0.6365 O 0 0 0 0 0 0 -7.4248 3.6376 -0.3925 C 0 0 0 0 0 0 -7.6042 4.7178 0.6873 C 0 0 0 0 0 0 -7.8060 4.1741 -1.7823 C 0 0 0 0 0 0 -0.9707 1.4577 0.4831 N 0 0 0 0 0 0 0.2135 0.9586 0.8800 C 0 0 0 0 0 0 0.4022 -0.2148 1.1961 O 0 0 0 0 0 0 1.3229 1.9299 1.0118 C 0 0 0 0 0 0 2.5146 1.8151 1.6806 C 0 0 0 0 0 0 3.3437 2.9704 1.5594 C 0 0 0 0 0 0 2.7776 3.9531 0.7891 C 0 0 0 0 0 0 1.2116 3.4740 0.1899 S 0 0 0 0 0 0 -6.5515 -0.6164 -1.3951 H 0 0 0 0 0 0 -5.9777 -2.1080 -0.6564 H 0 0 0 0 0 0 -6.7564 -0.8867 0.3464 H 0 0 0 0 0 0 -3.6566 -2.2482 -0.2994 H 0 0 0 0 0 0 -1.4657 -1.2526 0.1020 H 0 0 0 0 0 0 -3.2597 2.6607 0.3248 H 0 0 0 0 0 0 -6.6826 1.2864 -0.0399 H 0 0 0 0 0 0 -8.0961 2.8114 -0.1548 H 0 0 0 0 0 0 -6.9814 5.5902 0.4827 H 0 0 0 0 0 0 -8.6395 5.0545 0.7404 H 0 0 0 0 0 0 -7.3282 4.3419 1.6733 H 0 0 0 0 0 0 -7.1885 5.0301 -2.0596 H 0 0 0 0 0 0 -7.6740 3.4121 -2.5513 H 0 0 0 0 0 0 -8.8476 4.4941 -1.8097 H 0 0 0 0 0 0 -0.9824 2.4568 0.3530 H 0 0 0 0 0 0 2.8071 0.9416 2.2458 H 0 0 0 0 0 0 4.3131 3.0344 2.0331 H 0 0 0 0 0 0 3.1829 4.9215 0.5311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 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 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 M END > ZINC00411264 > 7.95008 > 9.87867e-05 > 1 > ZINC00411264-299 $$$$ ZINC00412572 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9273 3.1734 -3.0389 C 0 0 0 0 0 0 -0.3198 3.7140 -2.5245 N 0 0 0 0 0 0 -1.2001 3.1709 -1.6596 C 0 0 0 0 0 0 -2.2612 3.9407 -1.4167 N 0 0 0 0 0 0 -2.0552 5.0862 -2.1513 N 0 0 0 0 0 0 -0.8941 4.9051 -2.7846 C 0 0 0 0 0 0 -0.1486 6.0803 -3.8690 S 0 0 0 0 0 0 -1.3205 7.4652 -3.6425 C 0 0 0 0 0 0 -0.9804 8.7290 -4.4330 C 0 0 0 0 0 0 -1.5982 9.7634 -4.1956 O 0 0 0 0 0 0 -0.0024 8.6189 -5.3495 N 0 0 0 0 0 0 0.5399 9.5927 -6.2311 C 0 0 0 0 0 0 1.7723 9.2864 -6.8484 C 0 0 0 0 0 0 2.3676 10.1943 -7.7458 C 0 0 0 0 0 0 1.7325 11.4142 -8.0396 C 0 0 0 0 0 0 0.4999 11.7248 -7.4383 C 0 0 0 0 0 0 -0.0984 10.8192 -6.5403 C 0 0 0 0 0 0 2.3053 12.2847 -8.9027 F 0 0 0 0 0 0 -1.0183 1.8121 -1.0631 C 0 0 0 0 0 0 0.1653 1.5010 -0.1723 C 0 0 0 0 0 0 -1.2187 1.5836 0.4186 C 0 0 0 0 0 0 1.0303 3.4149 -4.0971 H 0 0 0 0 0 0 1.7648 3.6059 -2.4912 H 0 0 0 0 0 0 0.9506 2.0892 -2.9323 H 0 0 0 0 0 0 -2.3212 7.1433 -3.9331 H 0 0 0 0 0 0 -1.3649 7.7264 -2.5843 H 0 0 0 0 0 0 0.4327 7.7077 -5.3612 H 0 0 0 0 0 0 2.2765 8.3552 -6.6359 H 0 0 0 0 0 0 3.3126 9.9594 -8.2123 H 0 0 0 0 0 0 0.0118 12.6599 -7.6692 H 0 0 0 0 0 0 -1.0503 11.0880 -6.1079 H 0 0 0 0 0 0 -1.3683 1.0419 -1.7474 H 0 0 0 0 0 0 0.6167 0.5152 -0.2626 H 0 0 0 0 0 0 0.8545 2.3119 0.0557 H 0 0 0 0 0 0 -1.6987 0.6550 0.7203 H 0 0 0 0 0 0 -1.4566 2.4515 1.0314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00412572 > -12.0546 > 0.000111798 > 1 > ZINC00412572-300 $$$$ ZINC00412574 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9381 3.2261 -3.0133 C 0 0 0 0 0 0 -0.3348 3.7333 -2.5284 N 0 0 0 0 0 0 -1.2199 3.1683 -1.6828 C 0 0 0 0 0 0 -2.3065 3.9099 -1.4656 N 0 0 0 0 0 0 -2.1143 5.0593 -2.1981 N 0 0 0 0 0 0 -0.9349 4.9077 -2.8052 C 0 0 0 0 0 0 -0.1939 6.0996 -3.8733 S 0 0 0 0 0 0 -1.4808 7.3957 -3.8019 C 0 0 0 0 0 0 -1.1849 8.6443 -4.6342 C 0 0 0 0 0 0 -2.0018 9.5610 -4.6390 O 0 0 0 0 0 0 -0.0284 8.6532 -5.3168 N 0 0 0 0 0 0 0.5389 9.6374 -6.1690 C 0 0 0 0 0 0 -0.0584 10.8849 -6.4754 C 0 0 0 0 0 0 0.5947 11.7897 -7.3360 C 0 0 0 0 0 0 1.8437 11.4596 -7.8960 C 0 0 0 0 0 0 2.4409 10.2209 -7.5940 C 0 0 0 0 0 0 1.7899 9.3162 -6.7347 C 0 0 0 0 0 0 2.3691 8.1248 -6.4470 F 0 0 0 0 0 0 -1.0153 1.8158 -1.0795 C 0 0 0 0 0 0 0.1552 1.5383 -0.1608 C 0 0 0 0 0 0 -1.2439 1.5838 0.3976 C 0 0 0 0 0 0 1.0572 3.4668 -4.0701 H 0 0 0 0 0 0 1.7509 3.6847 -2.4499 H 0 0 0 0 0 0 0.9898 2.1435 -2.9016 H 0 0 0 0 0 0 -2.4294 6.9784 -4.1416 H 0 0 0 0 0 0 -1.6216 7.7045 -2.7654 H 0 0 0 0 0 0 0.5310 7.8176 -5.2041 H 0 0 0 0 0 0 -1.0142 11.1741 -6.0662 H 0 0 0 0 0 0 0.1327 12.7395 -7.5652 H 0 0 0 0 0 0 2.3426 12.1551 -8.5557 H 0 0 0 0 0 0 3.3985 9.9601 -8.0192 H 0 0 0 0 0 0 -1.3278 1.0354 -1.7705 H 0 0 0 0 0 0 0.6354 0.5652 -0.2390 H 0 0 0 0 0 0 0.8166 2.3682 0.0811 H 0 0 0 0 0 0 -1.7054 0.6429 0.6898 H 0 0 0 0 0 0 -1.5197 2.4457 1.0029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00412574 > -13.9459 > 0.000114365 > 1 > ZINC00412574-301 $$$$ ZINC00412580 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.1071 7.3620 -0.7686 C 0 0 0 0 0 0 1.3502 5.9753 -0.7835 C 0 0 0 0 0 0 2.6254 5.5101 -0.4192 C 0 0 0 0 0 0 3.6205 6.3401 -0.0585 N 0 0 0 0 0 0 3.3870 7.6707 -0.0523 C 0 0 0 0 0 0 2.1387 8.2339 -0.3712 C 0 0 0 0 0 0 1.9547 9.7217 -0.3472 C 0 0 0 0 0 0 2.7327 10.4370 -0.9759 O 0 0 0 0 0 0 0.9375 10.2261 0.3874 N 0 0 0 0 0 0 0.0793 9.4922 1.3203 C 0 0 0 0 0 0 -0.5664 10.5555 2.2104 C 0 0 0 0 0 0 -0.5907 11.8008 1.3341 C 0 0 0 0 0 0 0.6547 11.6590 0.4567 C 0 0 0 0 0 0 2.8638 4.1885 -0.4195 N 0 0 0 0 0 0 3.8635 3.3866 0.0053 C 0 0 0 0 0 0 5.2272 3.7380 -0.1670 C 0 0 0 0 0 0 6.2066 2.8417 0.2892 C 0 0 0 0 0 0 5.8708 1.6443 0.8837 C 0 0 0 0 0 0 4.5332 1.2597 1.0588 C 0 0 0 0 0 0 3.5261 2.1429 0.6087 C 0 0 0 0 0 0 1.8678 1.6841 0.7946 Cl 0 0 0 0 0 0 6.9993 0.9730 1.2262 O 0 0 0 0 0 0 8.0693 1.7930 0.8301 C 0 0 0 0 0 0 7.5580 2.9591 0.2379 O 0 0 0 0 0 0 0.1408 7.7443 -1.0631 H 0 0 0 0 0 0 0.5643 5.2975 -1.0825 H 0 0 0 0 0 0 4.2195 8.2959 0.2368 H 0 0 0 0 0 0 -0.6894 8.9597 0.7600 H 0 0 0 0 0 0 0.6371 8.7649 1.9130 H 0 0 0 0 0 0 0.0625 10.7347 3.0840 H 0 0 0 0 0 0 -1.5562 10.2671 2.5666 H 0 0 0 0 0 0 -0.5979 12.7263 1.9114 H 0 0 0 0 0 0 -1.4842 11.7924 0.7079 H 0 0 0 0 0 0 1.5072 12.1666 0.9116 H 0 0 0 0 0 0 0.5025 12.0875 -0.5355 H 0 0 0 0 0 0 2.0090 3.6629 -0.5205 H 0 0 0 0 0 0 5.5167 4.6678 -0.6336 H 0 0 0 0 0 0 4.2832 0.3166 1.5199 H 0 0 0 0 0 0 8.6938 1.2610 0.1113 H 0 0 0 0 0 0 8.6697 2.0590 1.7012 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 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 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 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00412580 > -5.01287 > 7.17375e-05 > 1 > ZINC00412580-302 $$$$ ZINC00412728 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.8045 3.3132 0.1492 C 0 0 0 0 0 0 -1.4274 2.5244 1.3872 C 0 0 0 0 0 0 -0.9769 1.1849 1.3314 C 0 0 0 0 0 0 -0.6511 0.5242 2.4684 N 0 0 0 0 0 0 -0.7633 1.1621 3.6431 N 0 0 0 0 0 0 -1.1988 2.4305 3.6355 C 0 0 0 0 0 0 -1.5387 3.1586 2.5718 N 0 0 0 0 0 0 -1.3354 3.2702 5.1956 S 0 0 0 0 0 0 -1.1660 1.8844 6.3716 C 0 0 0 0 0 0 -1.3541 2.2649 7.8385 C 0 0 0 0 0 0 -1.3888 1.3722 8.6808 O 0 0 0 0 0 0 -1.4720 3.5749 8.1121 N 0 0 0 0 0 0 -1.6617 4.2537 9.3480 C 0 0 0 0 0 0 -1.5904 3.6269 10.6171 C 0 0 0 0 0 0 -1.7846 4.3766 11.7937 C 0 0 0 0 0 0 -2.0476 5.7568 11.7185 C 0 0 0 0 0 0 -2.1136 6.3880 10.4625 C 0 0 0 0 0 0 -1.9201 5.6427 9.2834 C 0 0 0 0 0 0 -2.0029 6.4512 7.7567 Cl 0 0 0 0 0 0 -0.8325 0.4219 0.0307 C 0 0 0 0 0 0 -2.6230 2.8232 -0.3778 H 0 0 0 0 0 0 -2.1247 4.3237 0.4064 H 0 0 0 0 0 0 -0.9521 3.3903 -0.5254 H 0 0 0 0 0 0 -1.8988 1.1158 6.1232 H 0 0 0 0 0 0 -0.1792 1.4342 6.2590 H 0 0 0 0 0 0 -1.4629 4.1712 7.2940 H 0 0 0 0 0 0 -1.3841 2.5728 10.7199 H 0 0 0 0 0 0 -1.7295 3.8876 12.7560 H 0 0 0 0 0 0 -2.1963 6.3305 12.6221 H 0 0 0 0 0 0 -2.3124 7.4477 10.4001 H 0 0 0 0 0 0 -1.7936 0.3557 -0.4790 H 0 0 0 0 0 0 -0.4728 -0.5927 0.2068 H 0 0 0 0 0 0 -0.1218 0.9229 -0.6262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00412728 > -26.8466 > 8.93364e-05 > 1 > ZINC00412728-303 $$$$ ZINC00412990 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.8263 1.4673 -0.8753 C 0 0 0 0 0 0 -3.0009 2.0115 0.5504 C 0 0 0 0 0 0 -4.3786 1.6618 1.1327 C 0 0 0 0 0 0 -1.8896 1.5521 1.4541 C 0 0 0 0 0 0 -1.6751 0.2669 1.7432 N 0 0 0 0 0 0 -0.5886 0.2559 2.5847 N 0 0 0 0 0 0 -0.2355 1.5336 2.7370 C 0 0 0 0 0 0 -1.0166 2.3934 2.0490 N 0 0 0 0 0 0 -0.9447 3.8444 1.9653 C 0 0 0 0 0 0 1.1205 2.0744 3.7301 S 0 0 0 0 0 0 1.5795 0.4766 4.4914 C 0 0 0 0 0 0 2.7429 0.5496 5.4807 C 0 0 0 0 0 0 2.9756 -0.4193 6.1984 O 0 0 0 0 0 0 3.4429 1.6977 5.4999 N 0 0 0 0 0 0 4.5613 2.0745 6.2917 C 0 0 0 0 0 0 4.8834 3.4484 6.3379 C 0 0 0 0 0 0 5.9861 3.8993 7.0894 C 0 0 0 0 0 0 6.7812 2.9795 7.7961 C 0 0 0 0 0 0 6.4755 1.6077 7.7486 C 0 0 0 0 0 0 5.3734 1.1532 6.9981 C 0 0 0 0 0 0 7.8407 3.4144 8.5166 F 0 0 0 0 0 0 -2.8594 0.3769 -0.8871 H 0 0 0 0 0 0 -3.6106 1.8318 -1.5387 H 0 0 0 0 0 0 -1.8671 1.7715 -1.2952 H 0 0 0 0 0 0 -2.9612 3.0973 0.4759 H 0 0 0 0 0 0 -4.5084 2.1025 2.1215 H 0 0 0 0 0 0 -5.1839 2.0288 0.4964 H 0 0 0 0 0 0 -4.4999 0.5825 1.2352 H 0 0 0 0 0 0 -0.7862 4.1439 0.9292 H 0 0 0 0 0 0 -0.1257 4.2367 2.5666 H 0 0 0 0 0 0 -1.8767 4.2785 2.3278 H 0 0 0 0 0 0 0.7131 0.0672 5.0127 H 0 0 0 0 0 0 1.8455 -0.2345 3.7085 H 0 0 0 0 0 0 3.0665 2.4049 4.8852 H 0 0 0 0 0 0 4.2852 4.1710 5.8026 H 0 0 0 0 0 0 6.2268 4.9512 7.1269 H 0 0 0 0 0 0 7.0904 0.9029 8.2880 H 0 0 0 0 0 0 5.1775 0.0918 6.9765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00412990 > -18.6254 > 6.40629e-05 > 1 > ZINC00412990-304 $$$$ ZINC00413812 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1279 3.6270 -0.3095 C 0 0 0 0 0 0 -2.1982 2.1079 -0.1042 C 0 0 0 0 0 0 -0.9277 1.3820 -0.5875 C 0 0 0 0 0 0 -0.9823 -0.1400 -0.4119 C 0 0 0 0 0 0 -1.9181 -0.6593 0.1935 O 0 0 0 0 0 0 0.0355 -0.8189 -0.9686 N 0 0 0 0 0 0 0.2830 -2.2214 -0.9943 C 0 0 0 0 0 0 -0.2714 -3.1166 -0.0467 C 0 0 0 0 0 0 0.0169 -4.4964 -0.0885 C 0 0 0 0 0 0 0.8712 -4.9885 -1.1011 C 0 0 0 0 0 0 1.4389 -4.1063 -2.0377 C 0 0 0 0 0 0 1.1553 -2.7261 -1.9893 C 0 0 0 0 0 0 1.7876 -1.8073 -3.0212 C 0 0 0 0 0 0 -0.6092 -5.3180 0.8887 N 0 0 0 0 0 0 -0.3008 -6.5630 1.2943 C 0 0 0 0 0 0 0.6157 -7.2386 0.8297 O 0 0 0 0 0 0 -1.1599 -7.1428 2.3524 C 0 0 0 0 0 0 -1.2383 -8.4346 2.8062 C 0 0 0 0 0 0 -2.1857 -8.6074 3.8595 C 0 0 0 0 0 0 -2.8171 -7.4404 4.2039 C 0 0 0 0 0 0 -2.2549 -6.1003 3.2403 S 0 0 0 0 0 0 -1.2917 4.0625 0.2384 H 0 0 0 0 0 0 -2.0086 3.8798 -1.3634 H 0 0 0 0 0 0 -3.0406 4.1079 0.0442 H 0 0 0 0 0 0 -3.0690 1.7126 -0.6300 H 0 0 0 0 0 0 -2.3619 1.8956 0.9538 H 0 0 0 0 0 0 -0.0613 1.7576 -0.0423 H 0 0 0 0 0 0 -0.7629 1.6038 -1.6423 H 0 0 0 0 0 0 0.6890 -0.2612 -1.4921 H 0 0 0 0 0 0 -0.9171 -2.7517 0.7371 H 0 0 0 0 0 0 1.1030 -6.0398 -1.1832 H 0 0 0 0 0 0 2.0941 -4.5047 -2.7985 H 0 0 0 0 0 0 2.4466 -1.0858 -2.5377 H 0 0 0 0 0 0 2.3816 -2.3697 -3.7422 H 0 0 0 0 0 0 1.0187 -1.2679 -3.5752 H 0 0 0 0 0 0 -1.3673 -4.8895 1.3955 H 0 0 0 0 0 0 -0.6460 -9.2486 2.4128 H 0 0 0 0 0 0 -2.3638 -9.5688 4.3202 H 0 0 0 0 0 0 -3.5709 -7.2831 4.9627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 14 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 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 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 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 M END > ZINC00413812 > 11.7668 > 0.000107175 > 1 > ZINC00413812-305 $$$$ ZINC00418213 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1401 -2.7573 5.8894 C 0 0 0 0 0 0 -0.0564 -1.9684 5.3081 N 0 0 0 0 0 0 1.0587 -1.7162 6.2181 C 0 0 0 0 0 0 -0.0742 -1.5202 4.0248 C 0 0 0 0 0 0 -1.0044 -2.0312 3.0880 C 0 0 0 0 0 0 -1.0268 -1.5654 1.7592 C 0 0 0 0 0 0 -0.1197 -0.5731 1.3387 C 0 0 0 0 0 0 0.8172 -0.0623 2.2586 C 0 0 0 0 0 0 0.8373 -0.5299 3.5865 C 0 0 0 0 0 0 -0.1568 -0.0602 -0.0936 C 0 0 0 0 0 0 -0.1342 1.4667 -0.2273 C 0 0 0 0 0 0 -1.1570 2.2490 0.2141 C 0 0 0 0 0 0 -1.0736 3.6241 0.0237 N 0 0 0 0 0 0 -2.0455 4.5369 0.3813 C 0 0 0 0 0 0 -1.7578 5.8094 0.1056 C 0 0 0 0 0 0 -0.1881 5.9884 -0.6608 S 0 0 0 0 0 0 0.0443 4.1779 -0.5913 C 0 0 0 0 0 0 1.0522 3.4906 -1.0264 N 0 0 0 0 0 0 1.0376 2.0974 -0.8860 C 0 0 0 0 0 0 1.9859 1.4301 -1.2967 O 0 0 0 0 0 0 -2.2374 1.6571 0.8518 N 0 0 0 0 0 0 -1.0922 -3.7883 5.5367 H 0 0 0 0 0 0 -1.0975 -2.7722 6.9791 H 0 0 0 0 0 0 -2.1114 -2.3434 5.6152 H 0 0 0 0 0 0 2.0131 -1.8727 5.7134 H 0 0 0 0 0 0 1.0271 -0.6895 6.5848 H 0 0 0 0 0 0 1.0433 -2.3824 7.0815 H 0 0 0 0 0 0 -1.7082 -2.7993 3.3685 H 0 0 0 0 0 0 -1.7433 -1.9815 1.0659 H 0 0 0 0 0 0 1.5251 0.6948 1.9527 H 0 0 0 0 0 0 1.5628 -0.1040 4.2620 H 0 0 0 0 0 0 -1.0588 -0.4200 -0.5898 H 0 0 0 0 0 0 0.6673 -0.5264 -0.6337 H 0 0 0 0 0 0 -2.9514 4.1691 0.8377 H 0 0 0 0 0 0 -2.3831 6.6678 0.3005 H 0 0 0 0 0 0 -2.0787 0.7261 1.2199 H 0 0 0 0 0 0 -2.8178 2.2195 1.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 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 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00418213 > 29.6266 > 5.91462e-05 > 1 > ZINC00418213-306 $$$$ ZINC00420444 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1165 1.9172 -4.5429 C 0 0 0 0 0 0 -1.0384 1.7391 -3.5503 C 0 0 0 0 0 0 -2.0403 0.6737 -4.0181 C 0 0 0 0 0 0 -0.4810 1.3499 -2.3016 O 0 0 0 0 0 0 -1.0279 1.7709 -1.1461 C 0 0 0 0 0 0 -2.0246 2.4882 -1.0489 O 0 0 0 0 0 0 -0.2650 1.2460 0.0653 C 0 0 0 0 0 0 -0.9838 1.7930 1.6466 S 0 0 0 0 0 0 0.1107 1.0268 2.8141 C 0 0 0 0 0 0 -0.1951 1.2680 4.0940 N 0 0 0 0 0 0 0.6926 0.6445 4.9179 C 0 0 0 0 0 0 1.7827 -0.1459 4.4647 C 0 0 0 0 0 0 2.4630 -0.6145 5.6451 C 0 0 0 0 0 0 3.5956 -1.4235 5.8955 C 0 0 0 0 0 0 4.0114 -1.6998 7.2113 C 0 0 0 0 0 0 3.3000 -1.1704 8.3035 C 0 0 0 0 0 0 2.1691 -0.3620 8.0835 C 0 0 0 0 0 0 1.7519 -0.0848 6.7666 C 0 0 0 0 0 0 0.6802 0.6770 6.3048 N 0 0 0 0 0 0 0.0030 1.1728 6.8650 H 0 0 0 0 0 0 5.0981 -2.4764 7.4275 F 0 0 0 0 0 0 1.9838 -0.3126 3.1504 N 0 0 0 0 0 0 1.1214 0.2925 2.3139 N 0 0 0 0 0 0 0.6760 0.9903 -4.6721 H 0 0 0 0 0 0 -0.2517 2.2261 -5.5214 H 0 0 0 0 0 0 0.8127 2.6813 -4.1963 H 0 0 0 0 0 0 -1.5522 2.6976 -3.4564 H 0 0 0 0 0 0 -1.5648 -0.3021 -4.1199 H 0 0 0 0 0 0 -2.8623 0.5725 -3.3086 H 0 0 0 0 0 0 -2.4721 0.9394 -4.9831 H 0 0 0 0 0 0 -0.2569 0.1567 0.0313 H 0 0 0 0 0 0 0.7692 1.5841 0.0039 H 0 0 0 0 0 0 4.1496 -1.8354 5.0650 H 0 0 0 0 0 0 3.6273 -1.3883 9.3095 H 0 0 0 0 0 0 1.6278 0.0410 8.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 23 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 M END > ZINC00420444 > -8.60684 > 8.65172e-05 > 1 > ZINC00420444-307 $$$$ ZINC00420822 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2716 4.1076 -0.2203 C 0 0 0 0 0 0 1.0549 3.2114 -0.1175 C 0 0 0 0 0 0 1.1205 1.8740 -0.5525 C 0 0 0 0 0 0 -0.0105 1.0426 -0.4534 C 0 0 0 0 0 0 -1.2209 1.5376 0.0820 C 0 0 0 0 0 0 -1.2856 2.8817 0.5216 C 0 0 0 0 0 0 -0.1478 3.7097 0.4204 C 0 0 0 0 0 0 -2.5619 3.4520 1.1152 C 0 0 0 0 0 0 -2.3100 0.7517 0.1804 N 0 0 0 0 0 0 -2.4339 -0.6428 -0.2210 C 0 0 0 0 0 0 -3.7918 -1.2306 0.0106 C 0 0 0 0 0 0 -4.5286 -1.7633 -0.9657 N 0 0 0 0 0 0 -5.6855 -2.1981 -0.3588 N 0 0 0 0 0 0 -5.5485 -1.8855 0.9296 C 0 0 0 0 0 0 -4.3849 -1.2733 1.2222 N 0 0 0 0 0 0 -3.9178 -0.7805 2.5080 C 0 0 0 0 0 0 -4.4990 0.5532 2.8559 C 0 0 0 0 0 0 -5.4212 1.3754 2.2656 C 0 0 0 0 0 0 -5.5512 2.5095 3.1141 C 0 0 0 0 0 0 -4.6964 2.2979 4.1580 C 0 0 0 0 0 0 -4.0449 1.1122 4.0114 O 0 0 0 0 0 0 -6.8161 -2.2456 2.1697 S 0 0 0 0 0 0 2.9219 3.7918 -1.0365 H 0 0 0 0 0 0 1.9779 5.1411 -0.4063 H 0 0 0 0 0 0 2.8429 4.0737 0.7075 H 0 0 0 0 0 0 2.0371 1.4782 -0.9647 H 0 0 0 0 0 0 0.0715 0.0234 -0.7982 H 0 0 0 0 0 0 -0.1958 4.7343 0.7592 H 0 0 0 0 0 0 -3.4041 3.3024 0.4394 H 0 0 0 0 0 0 -2.7798 2.9594 2.0620 H 0 0 0 0 0 0 -2.4723 4.5214 1.3053 H 0 0 0 0 0 0 -3.1587 1.1884 0.5116 H 0 0 0 0 0 0 -2.1988 -0.7288 -1.2831 H 0 0 0 0 0 0 -1.7005 -1.2456 0.3156 H 0 0 0 0 0 0 -4.1773 -1.5091 3.2763 H 0 0 0 0 0 0 -2.8294 -0.7228 2.5007 H 0 0 0 0 0 0 -5.9468 1.1801 1.3412 H 0 0 0 0 0 0 -6.1919 3.3693 2.9806 H 0 0 0 0 0 0 -4.4399 2.8588 5.0457 H 0 0 0 0 0 0 -7.6600 -2.8044 1.2977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 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 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00420822 > -19.7589 > 9.45278e-05 > 1 > ZINC00420822-308 $$$$ ZINC00421174 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9428 -0.1204 1.8960 C 0 0 0 0 0 0 0.3563 0.4511 1.3114 C 0 0 0 0 0 0 0.3480 0.4463 -0.1450 N 0 0 0 0 0 0 0.7896 -0.5023 -0.9964 C 0 0 0 0 0 0 0.6382 -0.1868 -2.2825 N 0 0 0 0 0 0 0.0527 1.0582 -2.2843 N 0 0 0 0 0 0 -0.0994 1.3901 -0.9999 C 0 0 0 0 0 0 -0.8191 2.9000 -0.4360 S 0 0 0 0 0 0 -1.0888 3.7138 -2.0509 C 0 0 0 0 0 0 -1.7130 5.1072 -1.9700 C 0 0 0 0 0 0 -1.7557 5.7998 -2.9831 O 0 0 0 0 0 0 -2.1771 5.4880 -0.7665 N 0 0 0 0 0 0 -2.8009 6.7010 -0.3676 C 0 0 0 0 0 0 -2.8874 6.9542 1.0186 C 0 0 0 0 0 0 -3.5037 8.1280 1.4943 C 0 0 0 0 0 0 -4.0459 9.0569 0.5875 C 0 0 0 0 0 0 -3.9742 8.8093 -0.7954 C 0 0 0 0 0 0 -3.3583 7.6363 -1.2739 C 0 0 0 0 0 0 -4.8011 10.4929 1.1715 Cl 0 0 0 0 0 0 1.3922 -1.7872 -0.5334 C 0 0 0 0 0 0 -1.1043 -1.1509 1.5785 H 0 0 0 0 0 0 -0.9155 -0.1102 2.9860 H 0 0 0 0 0 0 -1.8082 0.4648 1.5825 H 0 0 0 0 0 0 1.2138 -0.1223 1.6636 H 0 0 0 0 0 0 0.5118 1.4722 1.6611 H 0 0 0 0 0 0 -0.1349 3.7967 -2.5734 H 0 0 0 0 0 0 -1.7361 3.0887 -2.6670 H 0 0 0 0 0 0 -1.9999 4.8112 -0.0383 H 0 0 0 0 0 0 -2.4769 6.2539 1.7312 H 0 0 0 0 0 0 -3.5621 8.3184 2.5557 H 0 0 0 0 0 0 -4.3945 9.5195 -1.4921 H 0 0 0 0 0 0 -3.3330 7.4760 -2.3412 H 0 0 0 0 0 0 0.7194 -2.2939 0.1579 H 0 0 0 0 0 0 1.5728 -2.4456 -1.3836 H 0 0 0 0 0 0 2.3427 -1.5979 -0.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00421174 > -11.0802 > 9.08417e-05 > 1 > ZINC00421174-309 $$$$ ZINC00421175 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.7220 1.8067 1.3488 C 0 0 0 0 0 0 -6.2994 0.3526 1.0978 C 0 0 0 0 0 0 -6.1500 0.0648 -0.3220 N 0 0 0 0 0 0 -7.0607 -0.4133 -1.1949 C 0 0 0 0 0 0 -6.5926 -0.5694 -2.4330 N 0 0 0 0 0 0 -5.2789 -0.1640 -2.3780 N 0 0 0 0 0 0 -5.0641 0.2017 -1.1119 C 0 0 0 0 0 0 -3.5289 0.8178 -0.4959 S 0 0 0 0 0 0 -2.5183 0.6443 -2.0096 C 0 0 0 0 0 0 -1.0616 1.0846 -1.8609 C 0 0 0 0 0 0 -0.2662 0.8247 -2.7593 O 0 0 0 0 0 0 -0.7431 1.7349 -0.7279 N 0 0 0 0 0 0 0.5053 2.2639 -0.2982 C 0 0 0 0 0 0 0.6300 2.5863 1.0707 C 0 0 0 0 0 0 1.8293 3.1280 1.5726 C 0 0 0 0 0 0 2.9142 3.3598 0.7064 C 0 0 0 0 0 0 2.7978 3.0530 -0.6620 C 0 0 0 0 0 0 1.5992 2.5103 -1.1650 C 0 0 0 0 0 0 4.1252 3.3499 -1.7229 Cl 0 0 0 0 0 0 -8.4645 -0.7360 -0.8030 C 0 0 0 0 0 0 -5.9809 2.5062 0.9603 H 0 0 0 0 0 0 -7.6763 2.0331 0.8724 H 0 0 0 0 0 0 -6.8306 2.0008 2.4162 H 0 0 0 0 0 0 -7.0319 -0.3331 1.5241 H 0 0 0 0 0 0 -5.3568 0.1396 1.6032 H 0 0 0 0 0 0 -2.9676 1.2286 -2.8134 H 0 0 0 0 0 0 -2.5291 -0.3985 -2.3295 H 0 0 0 0 0 0 -1.5110 1.8012 -0.0754 H 0 0 0 0 0 0 -0.1920 2.4150 1.7510 H 0 0 0 0 0 0 1.9181 3.3665 2.6225 H 0 0 0 0 0 0 3.8356 3.7757 1.0871 H 0 0 0 0 0 0 1.5438 2.2990 -2.2220 H 0 0 0 0 0 0 -8.9313 0.1236 -0.3229 H 0 0 0 0 0 0 -9.0501 -0.9985 -1.6846 H 0 0 0 0 0 0 -8.4773 -1.5816 -0.1158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00421175 > -5.96254 > 0.000104152 > 1 > ZINC00421175-310 $$$$ ZINC00421950 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4797 2.5140 6.5371 C 0 0 0 0 0 0 1.2978 3.0305 5.1248 C 0 0 0 0 0 0 2.1185 4.0697 4.6400 C 0 0 0 0 0 0 1.9479 4.5522 3.3281 C 0 0 0 0 0 0 0.9510 4.0005 2.4961 C 0 0 0 0 0 0 0.1287 2.9618 2.9819 C 0 0 0 0 0 0 0.3022 2.4785 4.2928 C 0 0 0 0 0 0 0.7862 4.4737 1.1759 N 0 0 0 0 0 0 0.9653 3.7887 0.0359 C 0 0 0 0 0 0 0.6868 4.5360 -1.0370 N 0 0 0 0 0 0 0.3179 5.7848 -0.5460 N 0 0 0 0 0 0 0.3873 5.6940 0.7859 C 0 0 0 0 0 0 -0.0271 7.0485 1.9141 S 0 0 0 0 0 0 1.3730 2.3513 -0.0248 C 0 0 0 0 0 0 0.2345 1.4799 -0.2696 N 0 0 0 0 0 0 0.1892 0.1385 -0.1964 C 0 0 0 0 0 0 1.2875 -0.6220 0.2593 C 0 0 0 0 0 0 1.2027 -2.0263 0.3267 C 0 0 0 0 0 0 0.0151 -2.6935 -0.0615 C 0 0 0 0 0 0 -1.0752 -1.9263 -0.5149 C 0 0 0 0 0 0 -0.9921 -0.5229 -0.5832 C 0 0 0 0 0 0 -0.1552 -4.0598 -0.0274 O 0 0 0 0 0 0 0.9323 -4.8599 0.4124 C 0 0 0 0 0 0 0.8521 3.0783 7.2274 H 0 0 0 0 0 0 1.2050 1.4610 6.6057 H 0 0 0 0 0 0 2.5172 2.6116 6.8579 H 0 0 0 0 0 0 2.8813 4.5021 5.2716 H 0 0 0 0 0 0 2.5822 5.3478 2.9644 H 0 0 0 0 0 0 -0.6335 2.5289 2.3491 H 0 0 0 0 0 0 -0.3333 1.6828 4.6544 H 0 0 0 0 0 0 -0.3698 7.8947 0.9391 H 0 0 0 0 0 0 1.8781 2.0743 0.9005 H 0 0 0 0 0 0 2.0970 2.2312 -0.8318 H 0 0 0 0 0 0 -0.5376 1.9531 -0.7223 H 0 0 0 0 0 0 2.2075 -0.1467 0.5623 H 0 0 0 0 0 0 2.0655 -2.5683 0.6807 H 0 0 0 0 0 0 -1.9863 -2.4228 -0.8142 H 0 0 0 0 0 0 -1.8468 0.0359 -0.9350 H 0 0 0 0 0 0 0.6437 -5.9103 0.3760 H 0 0 0 0 0 0 1.8046 -4.7355 -0.2307 H 0 0 0 0 0 0 1.2059 -4.6291 1.4428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00421950 > 8.11605 > 0.0001909 > 1 > ZINC00421950-311 $$$$ ZINC00423625 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.1705 3.0196 -1.5297 C 0 0 0 0 0 0 -3.7195 2.6358 -0.1119 C 0 0 1 0 0 0 -3.6073 3.5519 0.4722 H 0 0 0 0 0 0 -4.7449 1.7413 0.5984 C 0 0 0 0 0 0 -4.7605 0.4751 -0.0454 O 0 0 0 0 0 0 -5.6754 -0.4290 0.5498 C 0 0 0 0 0 0 -2.4509 1.9251 -0.1624 N 0 0 0 0 0 0 -1.2352 2.4541 -0.0015 C 0 0 0 0 0 0 -1.0290 3.6527 0.1933 O 0 0 0 0 0 0 -0.1133 1.4580 -0.0761 C 0 0 0 0 0 0 1.2423 1.8702 0.0427 C 0 0 0 0 0 0 1.9475 0.7063 -0.0721 C 0 0 0 0 0 0 1.0934 -0.3391 -0.2460 O 0 0 0 0 0 0 -0.2189 0.1471 -0.2469 N 0 0 0 0 0 0 3.3826 0.4303 -0.0383 C 0 0 0 0 0 0 4.3120 1.4801 0.1421 C 0 0 0 0 0 0 5.6964 1.2185 0.1754 C 0 0 0 0 0 0 6.1679 -0.0986 0.0285 C 0 0 0 0 0 0 5.2543 -1.1527 -0.1518 C 0 0 0 0 0 0 3.8704 -0.8886 -0.1848 C 0 0 0 0 0 0 8.1506 -0.4744 0.0763 Br 0 0 0 0 0 0 -5.1202 3.5544 -1.5067 H 0 0 0 0 0 0 -3.4400 3.6691 -2.0130 H 0 0 0 0 0 0 -4.3029 2.1379 -2.1580 H 0 0 0 0 0 0 -4.4692 1.6199 1.6477 H 0 0 0 0 0 0 -5.7349 2.2000 0.5733 H 0 0 0 0 0 0 -5.4208 -0.6199 1.5932 H 0 0 0 0 0 0 -6.6962 -0.0471 0.5022 H 0 0 0 0 0 0 -5.6482 -1.3805 0.0186 H 0 0 0 0 0 0 -2.4906 0.9225 -0.2991 H 0 0 0 0 0 0 1.6127 2.8726 0.1886 H 0 0 0 0 0 0 3.9657 2.4967 0.2563 H 0 0 0 0 0 0 6.4000 2.0263 0.3136 H 0 0 0 0 0 0 5.6177 -2.1636 -0.2646 H 0 0 0 0 0 0 3.1804 -1.7088 -0.3241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00423625 > 2_S_7_4_1_3 > -3.82306 > 9.67531e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC00423625-312 $$$$ ZINC00423626 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1695 1.3115 1.4241 C 0 0 0 0 0 0 1.4828 1.9554 0.2098 C 0 0 2 0 0 0 1.4143 3.0313 0.3850 H 0 0 0 0 0 0 0.0614 1.4167 -0.0033 C 0 0 0 0 0 0 0.1510 0.0603 -0.4159 O 0 0 0 0 0 0 -1.1187 -0.5247 -0.6488 C 0 0 0 0 0 0 2.2535 1.7008 -0.9978 N 0 0 0 0 0 0 3.1580 2.5130 -1.5508 C 0 0 0 0 0 0 3.4793 3.6045 -1.0789 O 0 0 0 0 0 0 3.7674 1.9866 -2.8189 C 0 0 0 0 0 0 4.7709 2.7198 -3.5095 C 0 0 0 0 0 0 5.0639 1.9342 -4.5876 C 0 0 0 0 0 0 4.3000 0.8079 -4.5630 O 0 0 0 0 0 0 3.4752 0.8481 -3.4331 N 0 0 0 0 0 0 6.0084 2.1068 -5.6899 C 0 0 0 0 0 0 6.8235 3.2594 -5.7636 C 0 0 0 0 0 0 7.7353 3.4299 -6.8246 C 0 0 0 0 0 0 7.8424 2.4477 -7.8258 C 0 0 0 0 0 0 7.0375 1.2959 -7.7648 C 0 0 0 0 0 0 6.1264 1.1276 -6.7029 C 0 0 0 0 0 0 9.1479 2.6911 -9.3460 Br 0 0 0 0 0 0 3.1706 1.7180 1.5719 H 0 0 0 0 0 0 1.6029 1.4955 2.3371 H 0 0 0 0 0 0 2.2606 0.2312 1.3039 H 0 0 0 0 0 0 -0.4483 2.0039 -0.7694 H 0 0 0 0 0 0 -0.5222 1.5037 0.9149 H 0 0 0 0 0 0 -1.7291 -0.5179 0.2552 H 0 0 0 0 0 0 -1.6571 0.0002 -1.4392 H 0 0 0 0 0 0 -0.9927 -1.5616 -0.9607 H 0 0 0 0 0 0 2.0635 0.8371 -1.4910 H 0 0 0 0 0 0 5.1934 3.6731 -3.2341 H 0 0 0 0 0 0 6.7531 4.0225 -5.0026 H 0 0 0 0 0 0 8.3546 4.3136 -6.8736 H 0 0 0 0 0 0 7.1208 0.5423 -8.5342 H 0 0 0 0 0 0 5.5147 0.2372 -6.6693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00423626 > 2_R_7_4_1_3 > -3.82306 > 6.74996e-05 > 1 > 2_R_7_4_1_3 > 2_R_7_4_1_3 > ZINC00423626-313 $$$$ ZINC00424537 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 9.6826 9.3137 -1.4803 C 0 0 0 0 0 0 9.7485 7.8962 -1.4933 O 0 0 0 0 0 0 8.5674 7.1824 -1.4956 C 0 0 0 0 0 0 7.2859 7.7884 -1.4862 C 0 0 0 0 0 0 6.1207 7.0008 -1.4887 C 0 0 0 0 0 0 6.2193 5.5977 -1.5034 C 0 0 0 0 0 0 7.4885 4.9869 -1.5091 C 0 0 0 0 0 0 8.6694 5.7714 -1.5055 C 0 0 0 0 0 0 9.9410 5.2350 -1.5102 O 0 0 0 0 0 0 10.0797 3.8227 -1.4987 C 0 0 0 0 0 0 4.9654 4.7473 -1.4979 C 0 0 0 0 0 0 4.5250 4.3957 -0.0636 C 0 0 0 0 0 0 3.2980 3.5551 -0.0441 N 0 0 0 0 0 0 3.5026 2.2044 -0.0971 C 0 0 0 0 0 0 4.6132 1.6783 -0.2034 O 0 0 0 0 0 0 2.2921 1.3269 -0.0244 C 0 0 0 0 0 0 2.3858 -0.0790 -0.0318 C 0 0 0 0 0 0 1.1985 -0.8307 0.0380 C 0 0 0 0 0 0 -0.0257 -0.1455 0.1112 C 0 0 0 0 0 0 -0.1112 1.2008 0.1172 N 0 0 0 0 0 0 1.0271 1.9218 0.0513 C 0 0 0 0 0 0 0.9835 3.3218 0.0525 N 0 0 0 0 0 0 0.0700 3.7484 0.0919 H 0 0 0 0 0 0 2.0505 4.1581 0.0002 C 0 0 0 0 0 0 1.7117 5.7950 -0.0153 S 0 0 0 0 0 0 9.1804 9.6813 -0.5846 H 0 0 0 0 0 0 10.6942 9.7194 -1.4802 H 0 0 0 0 0 0 9.1741 9.6973 -2.3658 H 0 0 0 0 0 0 7.1680 8.8604 -1.4750 H 0 0 0 0 0 0 5.1512 7.4787 -1.4755 H 0 0 0 0 0 0 7.5329 3.9089 -1.5125 H 0 0 0 0 0 0 11.1391 3.5667 -1.4945 H 0 0 0 0 0 0 9.6317 3.3851 -0.6055 H 0 0 0 0 0 0 9.6354 3.3713 -2.3867 H 0 0 0 0 0 0 5.1532 3.8396 -2.0734 H 0 0 0 0 0 0 4.1743 5.2834 -2.0240 H 0 0 0 0 0 0 4.4111 5.3067 0.5245 H 0 0 0 0 0 0 5.3511 3.8950 0.4461 H 0 0 0 0 0 0 3.3442 -0.5755 -0.0894 H 0 0 0 0 0 0 1.2242 -1.9109 0.0354 H 0 0 0 0 0 0 -0.9576 -0.6886 0.1658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00424537 > -30.5861 > 5.81942e-05 > 1 > ZINC00424537-314 $$$$ ZINC00425130 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.9778 -0.0389 8.6778 C 0 0 0 0 0 0 -3.0007 -0.0946 7.3379 C 0 0 0 0 0 0 -3.5293 1.0140 6.4477 C 0 0 0 0 0 0 -2.5258 1.4314 5.4576 N 0 0 0 0 0 0 -2.4088 0.7614 4.2334 C 0 0 0 0 0 0 -1.4536 1.3132 3.4718 C 0 0 0 0 0 0 -0.5961 2.6180 4.2632 S 0 0 0 0 0 0 -1.6388 2.4554 5.6627 C 0 0 0 0 0 0 -1.4909 3.4545 6.9906 S 0 0 0 0 0 0 -0.9329 0.8618 2.1813 C 0 0 0 0 0 0 -0.6624 -0.3211 1.9647 O 0 0 0 0 0 0 -0.7015 1.8257 1.2520 N 0 0 0 0 0 0 0.1003 1.5396 0.0558 C 0 0 0 0 0 0 -0.8051 1.3898 -1.1753 C 0 0 0 0 0 0 -1.7926 2.5359 -1.3039 C 0 0 0 0 0 0 -2.4185 2.7843 -2.5427 C 0 0 0 0 0 0 -3.3303 3.8488 -2.6739 C 0 0 0 0 0 0 -3.6186 4.6687 -1.5668 C 0 0 0 0 0 0 -2.9975 4.4223 -0.3274 C 0 0 0 0 0 0 -2.0865 3.3544 -0.1875 C 0 0 0 0 0 0 -1.4279 3.1065 1.1647 C 0 0 0 0 0 0 -3.1884 -0.3395 3.9078 N 0 0 0 0 0 0 -2.5905 -0.8598 9.2637 H 0 0 0 0 0 0 -3.3420 0.8283 9.2104 H 0 0 0 0 0 0 -2.6255 -0.9767 6.8379 H 0 0 0 0 0 0 -3.8613 1.8555 7.0568 H 0 0 0 0 0 0 -4.4254 0.6609 5.9378 H 0 0 0 0 0 0 0.7347 0.6588 0.1709 H 0 0 0 0 0 0 0.7839 2.3755 -0.0981 H 0 0 0 0 0 0 -0.1968 1.3247 -2.0782 H 0 0 0 0 0 0 -1.3698 0.4589 -1.1072 H 0 0 0 0 0 0 -2.2008 2.1598 -3.3972 H 0 0 0 0 0 0 -3.8078 4.0369 -3.6246 H 0 0 0 0 0 0 -4.3173 5.4865 -1.6681 H 0 0 0 0 0 0 -3.2261 5.0569 0.5167 H 0 0 0 0 0 0 -0.7300 3.9198 1.3664 H 0 0 0 0 0 0 -2.2220 3.1818 1.9081 H 0 0 0 0 0 0 -2.9230 -0.9328 3.1281 H 0 0 0 0 0 0 -3.7832 -0.7879 4.5912 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00425130 > 59.1386 > 5.77203e-05 > 1 > ZINC00425130-315 $$$$ ZINC00425133 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.5417 6.0878 -1.4781 C 0 0 0 0 0 0 4.1896 6.2341 -1.0686 O 0 0 0 0 0 0 3.7490 7.4931 -0.7072 C 0 0 0 0 0 0 4.5666 8.6508 -0.7223 C 0 0 0 0 0 0 4.0417 9.8996 -0.3402 C 0 0 0 0 0 0 2.6980 10.0061 0.0594 C 0 0 0 0 0 0 1.8762 8.8644 0.0787 C 0 0 0 0 0 0 2.3992 7.6051 -0.3026 C 0 0 0 0 0 0 1.6575 6.3947 -0.3206 N 0 0 0 0 0 0 0.3876 6.1243 0.0313 C 0 0 0 0 0 0 -0.3897 6.9772 0.4610 O 0 0 0 0 0 0 0.0185 4.7125 -0.1419 C 0 0 0 0 0 0 -1.1751 4.1286 0.0542 C 0 0 0 0 0 0 -1.1218 2.7509 -0.1912 N 0 0 0 0 0 0 0.1032 2.2591 -0.5540 C 0 0 0 0 0 0 0.5343 0.6822 -0.8874 S 0 0 0 0 0 0 1.2625 3.5702 -0.6277 S 0 0 0 0 0 0 -2.3310 1.9220 -0.0636 C 0 0 0 0 0 0 -2.5582 1.4770 1.3686 C 0 0 0 0 0 0 -3.6960 1.6762 2.0509 C 0 0 0 0 0 0 -2.3414 4.7583 0.4606 N 0 0 0 0 0 0 5.7312 5.0437 -1.7272 H 0 0 0 0 0 0 5.7558 6.6822 -2.3674 H 0 0 0 0 0 0 6.2324 6.3663 -0.6810 H 0 0 0 0 0 0 5.6017 8.6095 -1.0235 H 0 0 0 0 0 0 4.6711 10.7778 -0.3544 H 0 0 0 0 0 0 2.2932 10.9643 0.3518 H 0 0 0 0 0 0 0.8501 8.9860 0.3887 H 0 0 0 0 0 0 2.1972 5.6085 -0.6490 H 0 0 0 0 0 0 -3.1973 2.4769 -0.4245 H 0 0 0 0 0 0 -2.2758 1.0380 -0.6993 H 0 0 0 0 0 0 -1.7374 0.9598 1.8463 H 0 0 0 0 0 0 -4.5410 2.1811 1.6058 H 0 0 0 0 0 0 -3.7985 1.3322 3.0702 H 0 0 0 0 0 0 -2.3028 5.7391 0.7263 H 0 0 0 0 0 0 -3.1137 4.2363 0.8514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00425133 > 38.525 > 9.40839e-05 > 1 > ZINC00425133-316 $$$$ ZINC00425212 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.0867 -3.4160 6.3935 C 0 0 0 0 0 0 -2.9932 -2.3714 6.7141 O 0 0 0 0 0 0 -3.2830 -1.4305 5.7483 C 0 0 0 0 0 0 -2.7436 -1.4645 4.4376 C 0 0 0 0 0 0 -3.0842 -0.4690 3.4992 C 0 0 0 0 0 0 -3.9588 0.5574 3.8677 C 0 0 0 0 0 0 -4.5049 0.6092 5.1642 C 0 0 0 0 0 0 -4.1689 -0.3885 6.1144 C 0 0 0 0 0 0 -4.6611 -0.4106 7.4033 O 0 0 0 0 0 0 -5.5361 0.6279 7.8162 C 0 0 0 0 0 0 -4.2741 1.5299 2.9027 N 0 0 0 0 0 0 -4.8929 2.2843 3.1628 H 0 0 0 0 0 0 -3.7983 1.5613 1.6309 C 0 0 0 0 0 0 -4.3391 2.8242 0.6800 S 0 0 0 0 0 0 -2.9413 0.5340 1.2705 N 0 0 0 0 0 0 -2.5305 -0.4685 2.1040 C 0 0 0 0 0 0 -1.7588 -1.3743 1.7729 O 0 0 0 0 0 0 -2.2250 0.6153 -0.0277 C 0 0 0 0 0 0 -1.0016 1.5245 0.0037 C 0 0 0 0 0 0 -0.3964 1.9273 -1.1998 C 0 0 0 0 0 0 0.7318 2.7632 -1.1435 C 0 0 0 0 0 0 1.2144 3.1597 0.1145 C 0 0 0 0 0 0 0.5467 2.7035 1.2629 C 0 0 0 0 0 0 -0.5361 1.9031 1.2153 N 0 0 0 0 0 0 -2.4638 -4.0358 5.5790 H 0 0 0 0 0 0 -1.1040 -3.0244 6.1269 H 0 0 0 0 0 0 -1.9588 -4.0595 7.2639 H 0 0 0 0 0 0 -2.0640 -2.2448 4.1297 H 0 0 0 0 0 0 -5.1766 1.4154 5.4143 H 0 0 0 0 0 0 -5.8203 0.4644 8.8557 H 0 0 0 0 0 0 -5.0530 1.6041 7.7571 H 0 0 0 0 0 0 -6.4513 0.6381 7.2229 H 0 0 0 0 0 0 -2.8880 0.9392 -0.8298 H 0 0 0 0 0 0 -1.8920 -0.3618 -0.3812 H 0 0 0 0 0 0 -0.7917 1.6065 -2.1525 H 0 0 0 0 0 0 1.2182 3.0938 -2.0495 H 0 0 0 0 0 0 2.0784 3.8010 0.2011 H 0 0 0 0 0 0 0.8903 2.9881 2.2465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC00425212 > -58.258 > 0.000148632 > 1 > ZINC00425212-317 $$$$ ZINC00425530 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -3.3010 -4.8981 0.5496 C 0 0 0 0 0 0 -2.1998 -4.0120 0.4109 O 0 0 0 0 0 0 -2.4553 -2.6599 0.3244 C 0 0 0 0 0 0 -1.3409 -1.8191 0.1400 C 0 0 0 0 0 0 -1.4924 -0.4217 0.0363 C 0 0 0 0 0 0 -2.7854 0.1370 0.1316 C 0 0 0 0 0 0 -3.9185 -0.6785 0.3166 C 0 0 0 0 0 0 -3.7466 -2.0822 0.4125 C 0 0 0 0 0 0 -5.1364 -0.0379 0.3996 O 0 0 0 0 0 0 -6.3117 -0.8287 0.4915 C 0 0 0 0 0 0 -0.3948 0.3472 -0.1236 N 0 0 0 0 0 0 -0.1292 1.4850 -0.8776 C 0 0 0 0 0 0 1.2765 2.0146 -0.8042 C 0 0 0 0 0 0 2.2932 1.4582 0.0073 C 0 0 0 0 0 0 3.5842 2.0255 0.0051 C 0 0 0 0 0 0 3.8660 3.1472 -0.8000 C 0 0 0 0 0 0 2.8569 3.7113 -1.6041 C 0 0 0 0 0 0 1.5677 3.1427 -1.5991 C 0 0 0 0 0 0 0.5295 3.6910 -2.3809 N 0 0 0 0 0 0 0.7114 4.5017 -2.9517 H 0 0 0 0 0 0 -0.7329 3.1937 -2.3988 C 0 0 0 0 0 0 -1.9199 3.8911 -3.3172 S 0 0 0 0 0 0 -1.0066 2.0822 -1.6310 N 0 0 0 0 0 0 -2.9352 -5.9244 0.5791 H 0 0 0 0 0 0 -3.8449 -4.7158 1.4774 H 0 0 0 0 0 0 -3.9870 -4.8175 -0.2948 H 0 0 0 0 0 0 -0.3633 -2.2727 0.0688 H 0 0 0 0 0 0 -2.9233 1.2068 0.0592 H 0 0 0 0 0 0 -4.6062 -2.7145 0.5574 H 0 0 0 0 0 0 -6.4106 -1.4978 -0.3644 H 0 0 0 0 0 0 -6.3279 -1.4122 1.4128 H 0 0 0 0 0 0 -7.1840 -0.1751 0.5006 H 0 0 0 0 0 0 0.4103 -0.1056 0.2733 H 0 0 0 0 0 0 2.1068 0.6050 0.6401 H 0 0 0 0 0 0 4.3616 1.6009 0.6247 H 0 0 0 0 0 0 4.8569 3.5787 -0.7973 H 0 0 0 0 0 0 3.0774 4.5751 -2.2146 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 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 23 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 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 M END > ZINC00425530 > 0.570857 > 5.15621e-05 > 1 > ZINC00425530-318 $$$$ ZINC00427326 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.2384 5.2337 0.3162 C 0 0 0 0 0 0 2.2907 3.8226 0.1678 O 0 0 0 0 0 0 1.1048 3.1238 0.0822 C 0 0 0 0 0 0 -0.1707 3.7405 0.1368 C 0 0 0 0 0 0 -1.3429 2.9638 0.0434 C 0 0 0 0 0 0 -1.2435 1.5750 -0.1037 C 0 0 0 0 0 0 0.0138 0.9446 -0.1606 C 0 0 0 0 0 0 1.1986 1.7188 -0.0676 C 0 0 0 0 0 0 2.4677 1.1791 -0.1140 O 0 0 0 0 0 0 2.6053 -0.2249 -0.2696 C 0 0 0 0 0 0 -2.4390 0.8378 -0.1901 N 0 0 0 0 0 0 -2.3883 -0.1655 -0.2889 H 0 0 0 0 0 0 -3.6719 1.3736 -0.1280 C 0 0 0 0 0 0 -4.6383 0.6171 -0.1801 O 0 0 0 0 0 0 -3.7787 2.7327 -0.0007 N 0 0 0 0 0 0 -2.7122 3.5798 0.0969 C 0 0 0 0 0 0 -2.8171 4.8036 0.2183 O 0 0 0 0 0 0 -5.1328 3.3222 0.1253 C 0 0 0 0 0 0 -5.5431 3.7733 1.5322 C 0 0 0 0 0 0 -4.9316 3.2195 2.6830 C 0 0 0 0 0 0 -5.3176 3.6350 3.9716 C 0 0 0 0 0 0 -6.3264 4.6026 4.1267 C 0 0 0 0 0 0 -6.9531 5.1470 2.9907 C 0 0 0 0 0 0 -6.5713 4.7346 1.6991 C 0 0 0 0 0 0 -7.3928 5.4177 0.3403 Cl 0 0 0 0 0 0 1.7290 5.5198 1.2373 H 0 0 0 0 0 0 3.2538 5.6267 0.3667 H 0 0 0 0 0 0 1.7448 5.7067 -0.5338 H 0 0 0 0 0 0 -0.2744 4.8092 0.2504 H 0 0 0 0 0 0 0.0541 -0.1273 -0.2745 H 0 0 0 0 0 0 3.6646 -0.4808 -0.2900 H 0 0 0 0 0 0 2.1526 -0.7649 0.5629 H 0 0 0 0 0 0 2.1662 -0.5675 -1.2075 H 0 0 0 0 0 0 -5.1779 4.1811 -0.5465 H 0 0 0 0 0 0 -5.9165 2.6602 -0.2465 H 0 0 0 0 0 0 -4.1637 2.4664 2.5961 H 0 0 0 0 0 0 -4.8411 3.2080 4.8427 H 0 0 0 0 0 0 -6.6248 4.9225 5.1145 H 0 0 0 0 0 0 -7.7347 5.8831 3.1070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 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 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M END > ZINC00427326 > -2.19687 > 6.07337e-05 > 1 > ZINC00427326-319 $$$$ ZINC00428597 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2739 -0.8975 -0.0078 C 0 0 0 0 0 0 0.0025 -0.1225 -0.0033 C 0 0 0 0 0 0 1.3158 -0.4973 0.0208 C 0 0 0 0 0 0 2.0878 0.6994 0.0388 C 0 0 0 0 0 0 1.2938 1.7640 -0.0038 N 0 0 0 0 0 0 0.0394 1.2575 -0.0199 N 0 0 0 0 0 0 -0.7709 1.8643 -0.0299 H 0 0 0 0 0 0 3.5758 0.8901 0.0919 C 0 0 0 0 0 0 1.9518 -2.1996 0.0508 S 0 0 0 0 0 0 3.3092 -2.1397 0.6103 O 0 0 0 0 0 0 0.8915 -3.0178 0.6547 O 0 0 0 0 0 0 2.0720 -2.6606 -1.5939 N 0 0 2 0 0 0 3.0537 -1.9841 -2.4411 C 0 0 0 0 0 0 3.1882 -2.6959 -3.7933 C 0 0 0 0 0 0 4.2007 -2.0101 -4.6901 C 0 0 0 0 0 0 3.7874 -1.0035 -5.5889 C 0 0 0 0 0 0 4.7318 -0.3630 -6.4152 C 0 0 0 0 0 0 6.0907 -0.7248 -6.3462 C 0 0 0 0 0 0 6.5061 -1.7274 -5.4494 C 0 0 0 0 0 0 5.5637 -2.3693 -4.6221 C 0 0 0 0 0 0 7.2450 0.0606 -7.3584 Cl 0 0 0 0 0 0 -1.2476 -1.6844 -0.7615 H 0 0 0 0 0 0 -1.4367 -1.3712 0.9610 H 0 0 0 0 0 0 -2.1310 -0.2581 -0.2190 H 0 0 0 0 0 0 4.0739 0.3272 -0.6963 H 0 0 0 0 0 0 3.8507 1.9386 -0.0253 H 0 0 0 0 0 0 3.9757 0.5483 1.0465 H 0 0 0 0 0 0 1.1462 -2.7556 -2.0041 H 0 0 0 0 0 0 2.7530 -0.9447 -2.5812 H 0 0 0 0 0 0 4.0183 -1.9723 -1.9303 H 0 0 0 0 0 0 3.4922 -3.7331 -3.6424 H 0 0 0 0 0 0 2.2254 -2.7298 -4.3049 H 0 0 0 0 0 0 2.7476 -0.7160 -5.6491 H 0 0 0 0 0 0 4.4166 0.4075 -7.1035 H 0 0 0 0 0 0 7.5495 -2.0022 -5.3973 H 0 0 0 0 0 0 5.8931 -3.1358 -3.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00428597 > -1.27947 > 6.83939e-05 > 1 > 12_S_9_13_28 > 12_S_9_13_28 > ZINC00428597-320 $$$$ ZINC00429166 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -1.1592 -3.3348 -0.2889 C 0 0 0 0 0 0 -0.6379 -4.6139 -0.0218 C 0 0 0 0 0 0 0.6984 -4.7522 0.3936 C 0 0 0 0 0 0 1.5122 -3.6132 0.5418 C 0 0 0 0 0 0 1.0172 -2.3185 0.2812 C 0 0 0 0 0 0 -0.3426 -2.1938 -0.1402 C 0 0 0 0 0 0 -0.8729 -0.9124 -0.4103 C 0 0 0 0 0 0 -0.0258 0.1976 -0.2496 C 0 0 0 0 0 0 -0.2810 1.5737 -0.4455 C 0 0 0 0 0 0 0.9363 2.1349 -0.1253 C 0 0 0 0 0 0 1.8908 1.1917 0.2447 O 0 0 0 0 0 0 1.2830 -0.0452 0.1670 C 0 0 0 0 0 0 1.8416 -1.2531 0.4387 N 0 0 0 0 0 0 1.3271 3.5549 -0.1311 C 0 0 0 0 0 0 0.5342 4.4312 -0.4704 O 0 0 0 0 0 0 2.5792 3.8117 0.2521 N 0 0 0 0 0 0 3.1812 5.1316 0.3311 C 0 0 0 0 0 0 4.6944 4.9994 0.1320 C 0 0 1 0 0 0 4.9140 4.6143 -0.8662 H 0 0 0 0 0 0 5.4854 6.2816 0.3803 C 0 0 0 0 0 0 6.8458 5.7815 0.8506 C 0 0 0 0 0 0 6.6420 4.2813 1.0800 C 0 0 0 0 0 0 5.2328 4.1078 1.0945 O 0 0 0 0 0 0 1.3372 -6.3210 0.7209 Cl 0 0 0 0 0 0 -2.1869 -3.2362 -0.6077 H 0 0 0 0 0 0 -1.2596 -5.4906 -0.1343 H 0 0 0 0 0 0 2.5368 -3.7322 0.8615 H 0 0 0 0 0 0 -1.8960 -0.7830 -0.7306 H 0 0 0 0 0 0 -1.2080 2.0262 -0.7653 H 0 0 0 0 0 0 3.1602 3.0313 0.5283 H 0 0 0 0 0 0 2.7614 5.8004 -0.4228 H 0 0 0 0 0 0 2.9542 5.5605 1.3079 H 0 0 0 0 0 0 5.5463 6.9100 -0.5087 H 0 0 0 0 0 0 5.0199 6.8677 1.1738 H 0 0 0 0 0 0 7.6261 5.9591 0.1098 H 0 0 0 0 0 0 7.1396 6.2838 1.7730 H 0 0 0 0 0 0 7.0662 3.7047 0.2564 H 0 0 0 0 0 0 7.0951 3.9314 2.0081 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 23 1 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 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00429166 > 18_R_23_17_20_19 > -12.7948 > 7.29674e-05 > 1 > 18_R_23_17_20_19 > 18_R_23_17_20_19 > ZINC00429166-321 $$$$ ZINC00429167 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.2791 1.7884 0.2036 C 0 0 0 0 0 0 0.1434 0.9885 -0.0192 C 0 0 0 0 0 0 0.2983 -0.3633 -0.3743 C 0 0 0 0 0 0 1.5868 -0.9144 -0.5064 C 0 0 0 0 0 0 2.7435 -0.1370 -0.2894 C 0 0 0 0 0 0 2.5702 1.2350 0.0709 C 0 0 0 0 0 0 3.7061 2.0443 0.2962 C 0 0 0 0 0 0 4.9736 1.4539 0.1534 C 0 0 0 0 0 0 6.2617 2.0124 0.3148 C 0 0 0 0 0 0 7.0737 0.9338 0.0379 C 0 0 0 0 0 0 6.3600 -0.2197 -0.2746 O 0 0 0 0 0 0 5.0205 0.1061 -0.2022 C 0 0 0 0 0 0 3.9625 -0.7149 -0.4292 N 0 0 0 0 0 0 8.5448 0.8635 0.0366 C 0 0 0 0 0 0 9.2284 1.8434 0.3265 O 0 0 0 0 0 0 9.0670 -0.3184 -0.2966 N 0 0 0 0 0 0 10.4861 -0.6204 -0.3719 C 0 0 0 0 0 0 10.6901 -2.1151 -0.1056 C 0 0 2 0 0 0 10.3695 -2.3677 0.9075 H 0 0 0 0 0 0 12.1127 -2.6172 -0.3412 C 0 0 0 0 0 0 11.9195 -4.0741 -0.7440 C 0 0 0 0 0 0 10.4095 -4.2138 -0.9566 C 0 0 0 0 0 0 9.9314 -2.8788 -1.0288 O 0 0 0 0 0 0 -1.0947 -1.3438 -0.6472 Cl 0 0 0 0 0 0 1.1524 2.8262 0.4760 H 0 0 0 0 0 0 -0.8474 1.4081 0.0812 H 0 0 0 0 0 0 1.6930 -1.9538 -0.7797 H 0 0 0 0 0 0 3.6104 3.0845 0.5699 H 0 0 0 0 0 0 6.5023 3.0295 0.5867 H 0 0 0 0 0 0 8.4309 -1.0679 -0.5343 H 0 0 0 0 0 0 10.8479 -0.3500 -1.3647 H 0 0 0 0 0 0 11.0520 -0.0305 0.3518 H 0 0 0 0 0 0 12.5769 -2.0717 -1.1639 H 0 0 0 0 0 0 12.7454 -2.4986 0.5388 H 0 0 0 0 0 0 12.4674 -4.2929 -1.6612 H 0 0 0 0 0 0 12.2689 -4.7620 0.0267 H 0 0 0 0 0 0 10.1608 -4.7744 -1.8582 H 0 0 0 0 0 0 9.9456 -4.7157 -0.1058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 23 1 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 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00429167 > 18_S_23_17_20_19 > -12.7948 > 8.32113e-05 > 1 > 18_S_23_17_20_19 > 18_S_23_17_20_19 > ZINC00429167-322 $$$$ ZINC00429297 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3864 4.1909 -0.2543 C 0 0 0 0 0 0 1.1796 3.4436 -0.2520 O 0 0 0 0 0 0 1.2479 2.0691 -0.1542 C 0 0 0 0 0 0 2.4672 1.3515 -0.0546 C 0 0 0 0 0 0 2.4614 -0.0568 0.0425 C 0 0 0 0 0 0 1.2338 -0.7440 0.0398 C 0 0 0 0 0 0 0.0166 -0.0449 -0.0584 C 0 0 0 0 0 0 0.0175 1.3691 -0.1561 C 0 0 0 0 0 0 -1.1312 2.1270 -0.2555 O 0 0 0 0 0 0 -2.3862 1.4636 -0.2610 C 0 0 0 0 0 0 1.2598 -2.1526 0.1382 N 0 0 0 0 0 0 0.3937 -2.6688 0.1384 H 0 0 0 0 0 0 2.4062 -2.8726 0.2349 C 0 0 0 0 0 0 2.3816 -4.5231 0.3480 S 0 0 0 0 0 0 3.6054 -2.1920 0.2369 N 0 0 0 0 0 0 3.7022 -0.8974 0.1514 C 0 0 0 0 0 0 4.9118 -0.2226 0.1542 N 0 0 0 0 0 0 6.2106 -0.8594 0.2514 C 0 0 0 0 0 0 7.3042 0.1588 0.2258 C 0 0 0 0 0 0 8.6664 0.0690 0.2878 C 0 0 0 0 0 0 9.1622 1.4005 0.2160 C 0 0 0 0 0 0 8.0654 2.2080 0.1153 C 0 0 0 0 0 0 6.9226 1.4681 0.1197 O 0 0 0 0 0 0 2.1500 5.2517 -0.3373 H 0 0 0 0 0 0 2.9448 4.0503 0.6721 H 0 0 0 0 0 0 3.0175 3.9275 -1.1040 H 0 0 0 0 0 0 3.4074 1.8758 -0.0524 H 0 0 0 0 0 0 -0.9046 -0.6059 -0.0573 H 0 0 0 0 0 0 -2.4761 0.7865 -1.1115 H 0 0 0 0 0 0 -2.5488 0.9093 0.6642 H 0 0 0 0 0 0 -3.1821 2.2036 -0.3448 H 0 0 0 0 0 0 4.9997 0.7805 0.0885 H 0 0 0 0 0 0 6.2617 -1.4402 1.1736 H 0 0 0 0 0 0 6.3333 -1.5611 -0.5750 H 0 0 0 0 0 0 9.2362 -0.8452 0.3743 H 0 0 0 0 0 0 10.1923 1.7263 0.2357 H 0 0 0 0 0 0 7.9277 3.2771 0.0358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC00429297 > -20.8855 > 0.000106736 > 1 > ZINC00429297-323 $$$$ ZINC00429304 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2962 1.3730 -1.6035 C 0 0 0 0 0 0 -1.1557 1.8682 -0.7378 C 0 0 0 0 0 0 -0.3655 0.9495 -0.0182 C 0 0 0 0 0 0 0.6948 1.4110 0.7839 C 0 0 0 0 0 0 0.9671 2.7893 0.8709 C 0 0 0 0 0 0 0.1826 3.7185 0.1515 C 0 0 0 0 0 0 -0.8823 3.2489 -0.6479 C 0 0 0 0 0 0 0.4036 5.0463 0.2290 N 0 0 0 0 0 0 1.5535 5.8240 0.3178 C 0 0 0 0 0 0 1.3490 7.3143 0.3383 C 0 0 0 0 0 0 0.0827 7.9401 0.3382 C 0 0 0 0 0 0 -0.0198 9.3547 0.3527 C 0 0 0 0 0 0 1.1538 10.1456 0.3695 C 0 0 0 0 0 0 2.4223 9.5142 0.3812 C 0 0 0 0 0 0 2.5093 8.1099 0.3693 C 0 0 0 0 0 0 3.7617 7.4594 0.4009 N 0 0 0 0 0 0 4.6081 8.0063 0.4337 H 0 0 0 0 0 0 3.9006 6.1099 0.4158 C 0 0 0 0 0 0 5.3922 5.3979 0.4916 S 0 0 0 0 0 0 2.7602 5.3382 0.3630 N 0 0 0 0 0 0 0.9835 11.5147 0.3793 O 0 0 0 0 0 0 2.1356 12.3440 0.3959 C 0 0 0 0 0 0 -1.2222 10.0311 0.3504 O 0 0 0 0 0 0 -2.4294 9.2858 0.3930 C 0 0 0 0 0 0 -3.2274 1.3733 -1.0366 H 0 0 0 0 0 0 -2.4249 2.0092 -2.4796 H 0 0 0 0 0 0 -2.1080 0.3573 -1.9531 H 0 0 0 0 0 0 -0.5652 -0.1109 -0.0789 H 0 0 0 0 0 0 1.3041 0.7085 1.3334 H 0 0 0 0 0 0 1.7854 3.1241 1.4927 H 0 0 0 0 0 0 -1.4934 3.9418 -1.2076 H 0 0 0 0 0 0 -0.4465 5.5437 0.0326 H 0 0 0 0 0 0 -0.8074 7.3353 0.3314 H 0 0 0 0 0 0 3.3345 10.0895 0.4029 H 0 0 0 0 0 0 1.8249 13.3887 0.3980 H 0 0 0 0 0 0 2.7343 12.1774 1.2923 H 0 0 0 0 0 0 2.7537 12.1866 -0.4889 H 0 0 0 0 0 0 -3.2741 9.9744 0.4135 H 0 0 0 0 0 0 -2.5405 8.6559 -0.4904 H 0 0 0 0 0 0 -2.4866 8.6688 1.2907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 20 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 33 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00429304 > -7.28558 > 6.37029e-05 > 1 > ZINC00429304-324 $$$$ ZINC00429306 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.4869 -0.7042 -1.5771 C 0 0 0 0 0 0 3.3239 -1.0588 -0.8432 O 0 0 0 0 0 0 2.3207 -0.1223 -0.7267 C 0 0 0 0 0 0 1.1993 -0.4820 0.0454 C 0 0 0 0 0 0 0.1257 0.4114 0.2220 C 0 0 0 0 0 0 0.1578 1.6890 -0.3735 C 0 0 0 0 0 0 1.2758 2.0528 -1.1557 C 0 0 0 0 0 0 2.3496 1.1589 -1.3294 C 0 0 0 0 0 0 -0.8922 2.5172 -0.2013 N 0 0 0 0 0 0 -1.0123 3.8954 -0.0539 C 0 0 0 0 0 0 -2.4034 4.4231 0.1686 C 0 0 0 0 0 0 -3.5647 3.6191 0.1713 C 0 0 0 0 0 0 -4.8397 4.1991 0.3948 C 0 0 0 0 0 0 -4.9505 5.5928 0.6148 C 0 0 0 0 0 0 -3.7845 6.3979 0.6004 C 0 0 0 0 0 0 -2.5264 5.8098 0.3749 C 0 0 0 0 0 0 -1.3539 6.5951 0.3369 N 0 0 0 0 0 0 -1.4160 7.5924 0.4717 H 0 0 0 0 0 0 -0.1207 6.0820 0.0991 C 0 0 0 0 0 0 1.2180 7.0515 0.0261 S 0 0 0 0 0 0 -0.0062 4.7207 -0.0799 N 0 0 0 0 0 0 -6.2189 6.0916 0.8291 O 0 0 0 0 0 0 -6.3735 7.4845 1.0560 C 0 0 0 0 0 0 -6.0134 3.4742 0.4138 O 0 0 0 0 0 0 -5.9645 2.0807 0.1489 C 0 0 0 0 0 0 4.2507 -0.4948 -2.6213 H 0 0 0 0 0 0 4.9871 0.1605 -1.1387 H 0 0 0 0 0 0 5.1911 -1.5358 -1.5593 H 0 0 0 0 0 0 1.1684 -1.4562 0.5105 H 0 0 0 0 0 0 -0.7122 0.1010 0.8284 H 0 0 0 0 0 0 1.3238 3.0237 -1.6281 H 0 0 0 0 0 0 3.1841 1.4846 -1.9306 H 0 0 0 0 0 0 -1.7190 1.9838 0.0023 H 0 0 0 0 0 0 -3.4774 2.5607 -0.0022 H 0 0 0 0 0 0 -3.8378 7.4639 0.7564 H 0 0 0 0 0 0 -6.0361 8.0684 0.1987 H 0 0 0 0 0 0 -7.4293 7.7073 1.2101 H 0 0 0 0 0 0 -5.8360 7.8057 1.9491 H 0 0 0 0 0 0 -5.5595 1.8765 -0.8432 H 0 0 0 0 0 0 -5.3752 1.5524 0.8994 H 0 0 0 0 0 0 -6.9757 1.6750 0.1805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 21 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 34 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 35 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 19 21 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00429306 > -9.18775 > 4.83139e-05 > 1 > ZINC00429306-325 $$$$ ZINC00429343 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.5711 0.9145 0.1646 C 0 0 0 0 0 0 2.0866 0.7057 0.0811 C 0 0 0 0 0 0 1.3283 -0.4961 0.0434 C 0 0 0 0 0 0 0.0127 -0.1350 -0.0164 C 0 0 0 0 0 0 0.0259 1.2503 -0.0223 N 0 0 0 0 0 0 1.2811 1.7578 0.0229 N 0 0 0 0 0 0 -1.0935 2.1695 -0.0683 C 0 0 0 0 0 0 -1.2484 -0.9383 -0.0616 C 0 0 0 0 0 0 1.9810 -2.1879 0.0872 S 0 0 0 0 0 0 3.3436 -2.1069 0.6305 O 0 0 0 0 0 0 0.9368 -3.0096 0.7133 O 0 0 0 0 0 0 2.0882 -2.6651 -1.5535 N 0 0 2 0 0 0 3.0519 -1.9846 -2.4183 C 0 0 0 0 0 0 3.1736 -2.7025 -3.7685 C 0 0 0 0 0 0 4.1666 -2.0120 -4.6834 C 0 0 0 0 0 0 3.7309 -1.0143 -5.5814 C 0 0 0 0 0 0 4.6572 -0.3694 -6.4246 C 0 0 0 0 0 0 6.0203 -0.7179 -6.3732 C 0 0 0 0 0 0 6.4581 -1.7117 -5.4773 C 0 0 0 0 0 0 5.5338 -2.3580 -4.6331 C 0 0 0 0 0 0 7.1525 0.0729 -7.4060 Cl 0 0 0 0 0 0 4.0917 0.3544 -0.6113 H 0 0 0 0 0 0 3.8362 1.9657 0.0489 H 0 0 0 0 0 0 3.9554 0.5809 1.1286 H 0 0 0 0 0 0 -1.8198 1.9048 0.7001 H 0 0 0 0 0 0 -0.7556 3.1917 0.1084 H 0 0 0 0 0 0 -1.5688 2.1198 -1.0477 H 0 0 0 0 0 0 -1.1010 -1.8690 -0.6086 H 0 0 0 0 0 0 -1.5746 -1.1926 0.9470 H 0 0 0 0 0 0 -2.0552 -0.3943 -0.5522 H 0 0 0 0 0 0 1.1602 -2.7803 -1.9532 H 0 0 0 0 0 0 2.7404 -0.9486 -2.5597 H 0 0 0 0 0 0 4.0234 -1.9611 -1.9212 H 0 0 0 0 0 0 3.4896 -3.7360 -3.6166 H 0 0 0 0 0 0 2.2040 -2.7482 -4.2661 H 0 0 0 0 0 0 2.6876 -0.7370 -5.6284 H 0 0 0 0 0 0 4.3248 0.3944 -7.1124 H 0 0 0 0 0 0 7.5047 -1.9764 -5.4388 H 0 0 0 0 0 0 5.8804 -3.1177 -3.9468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 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 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00429343 > -16.34 > 7.32171e-05 > 1 > 12_S_9_13_31 > 12_S_9_13_31 > ZINC00429343-326 $$$$ ZINC00432252 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.7491 2.9494 -0.3088 C 0 0 0 0 0 0 -2.5863 3.6382 0.1274 O 0 0 0 0 0 0 -1.3627 3.0303 -0.0513 C 0 0 0 0 0 0 -1.1879 1.7412 -0.6055 C 0 0 0 0 0 0 0.1036 1.2020 -0.7457 C 0 0 0 0 0 0 1.2422 1.9328 -0.3383 C 0 0 0 0 0 0 1.0838 3.2288 0.2156 C 0 0 0 0 0 0 -0.2259 3.7567 0.3530 C 0 0 0 0 0 0 2.2119 3.9085 0.6301 O 0 0 0 0 0 0 2.0874 5.2756 0.9935 C 0 0 0 0 0 0 2.6044 1.3279 -0.5274 C 0 0 0 0 0 0 3.4803 1.9096 -1.1641 O 0 0 0 0 0 0 2.7414 0.1129 0.0318 N 0 0 0 0 0 0 3.8755 -0.7436 0.0464 C 0 0 0 0 0 0 3.6532 -2.1116 0.3030 C 0 0 0 0 0 0 4.7344 -3.0106 0.3481 C 0 0 0 0 0 0 6.0524 -2.5582 0.1432 C 0 0 0 0 0 0 6.2926 -1.1851 -0.1117 C 0 0 0 0 0 0 5.2021 -0.2881 -0.1448 C 0 0 0 0 0 0 7.6485 -0.6600 -0.3307 N 0 3 0 0 0 0 7.9692 0.3483 0.2899 O 0 0 0 0 0 0 8.3690 -1.2257 -1.1456 O 0 5 0 0 0 0 7.3321 -3.7154 0.2584 Cl 0 0 0 0 0 0 -3.7164 2.7508 -1.3810 H 0 0 0 0 0 0 -3.8818 2.0103 0.2300 H 0 0 0 0 0 0 -4.6263 3.5666 -0.1151 H 0 0 0 0 0 0 -2.0275 1.1493 -0.9368 H 0 0 0 0 0 0 0.2178 0.2249 -1.1924 H 0 0 0 0 0 0 -0.3936 4.7336 0.7787 H 0 0 0 0 0 0 3.0785 5.6867 1.1849 H 0 0 0 0 0 0 1.6365 5.8636 0.1928 H 0 0 0 0 0 0 1.5010 5.3933 1.9055 H 0 0 0 0 0 0 1.9056 -0.2329 0.4745 H 0 0 0 0 0 0 2.6528 -2.4872 0.4644 H 0 0 0 0 0 0 4.5557 -4.0572 0.5482 H 0 0 0 0 0 0 5.4171 0.7564 -0.3189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00432252 > 31.8325 > 0.000123422 > 1 > ZINC00432252-327 $$$$ ZINC00433154 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.4281 3.0880 2.2472 C 0 0 0 0 0 0 -3.1414 2.9802 0.7612 C 0 0 0 0 0 0 -4.1732 3.2279 -0.1685 C 0 0 0 0 0 0 -3.9210 3.1335 -1.5486 C 0 0 0 0 0 0 -2.6355 2.7909 -2.0023 C 0 0 0 0 0 0 -1.6024 2.5416 -1.0785 C 0 0 0 0 0 0 -1.8448 2.6340 0.3157 C 0 0 0 0 0 0 -0.8947 2.4013 1.2892 O 0 0 0 0 0 0 0.4530 2.0823 0.9235 C 0 0 1 0 0 0 0.4768 1.3556 0.1114 H 0 0 0 0 0 0 1.2122 3.3643 0.5314 C 0 0 0 0 0 0 1.1312 1.3849 2.1139 C 0 0 0 0 0 0 2.3416 1.1710 2.0864 O 0 0 0 0 0 0 0.3163 1.0544 3.1295 N 0 0 0 0 0 0 0.5945 0.4130 4.3674 C 0 0 0 0 0 0 -0.4414 0.4238 5.3393 C 0 0 0 0 0 0 -0.2690 -0.1957 6.5977 C 0 0 0 0 0 0 0.9571 -0.8263 6.8536 C 0 0 0 0 0 0 1.9673 -0.8494 5.9159 C 0 0 0 0 0 0 1.8228 -0.2417 4.6583 C 0 0 0 0 0 0 3.0337 -1.5248 6.4153 O 0 0 0 0 0 0 2.6637 -1.9258 7.7092 C 0 0 0 0 0 0 1.3563 -1.4836 7.9712 O 0 0 0 0 0 0 -5.1849 3.4377 -2.6814 Cl 0 0 0 0 0 0 -2.7415 3.7950 2.7140 H 0 0 0 0 0 0 -4.4456 3.4309 2.4365 H 0 0 0 0 0 0 -3.3013 2.1173 2.7267 H 0 0 0 0 0 0 -5.1644 3.4925 0.1693 H 0 0 0 0 0 0 -2.4426 2.7198 -3.0626 H 0 0 0 0 0 0 -0.6325 2.2856 -1.4745 H 0 0 0 0 0 0 2.2403 3.1392 0.2448 H 0 0 0 0 0 0 1.2487 4.0662 1.3649 H 0 0 0 0 0 0 0.7441 3.8755 -0.3082 H 0 0 0 0 0 0 -0.6330 1.3623 2.9745 H 0 0 0 0 0 0 -1.3809 0.9131 5.1284 H 0 0 0 0 0 0 -1.0521 -0.1876 7.3409 H 0 0 0 0 0 0 2.6398 -0.2946 3.9555 H 0 0 0 0 0 0 3.3503 -1.4909 8.4365 H 0 0 0 0 0 0 2.7042 -3.0134 7.7803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00433154 > 9_S_8_12_11_10 > 14.8376 > 0.000117009 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC00433154-328 $$$$ ZINC00433823 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.5434 -2.0086 0.0925 C 0 0 0 0 0 0 -1.3394 -0.5255 0.4160 C 0 0 0 0 0 0 -0.6913 0.3784 -1.0210 S 0 0 0 0 0 0 -0.5864 2.0010 -0.3356 C 0 0 0 0 0 0 -0.8933 2.3232 0.9267 N 0 0 0 0 0 0 -0.7146 3.6753 1.1840 N 0 0 0 0 0 0 -0.2817 4.3371 0.1035 C 0 0 0 0 0 0 -0.0356 3.3465 -1.3249 S 0 0 0 0 0 0 -0.0015 5.7257 0.0789 N 0 0 0 0 0 0 -0.3102 6.6681 0.9848 C 0 0 0 0 0 0 -0.8442 6.4489 2.0679 O 0 0 0 0 0 0 0.1199 8.0517 0.6183 C 0 0 1 0 0 0 0.8812 8.4755 1.2702 H 0 0 0 0 0 0 0.1645 8.4863 -0.8360 C 0 0 0 0 0 0 -0.9173 9.0256 0.0715 C 0 0 1 0 0 0 -0.8395 10.0589 0.4042 H 0 0 0 0 0 0 -2.3562 8.6830 -0.1971 C 0 0 0 0 0 0 -2.8732 8.7437 -1.5098 C 0 0 0 0 0 0 -4.2221 8.4280 -1.7640 C 0 0 0 0 0 0 -5.0691 8.0525 -0.7045 C 0 0 0 0 0 0 -4.5657 7.9993 0.6087 C 0 0 0 0 0 0 -3.2177 8.3190 0.8600 C 0 0 0 0 0 0 -2.2516 -2.1383 -0.7263 H 0 0 0 0 0 0 -0.6042 -2.4801 -0.1981 H 0 0 0 0 0 0 -1.9323 -2.5455 0.9579 H 0 0 0 0 0 0 -0.6451 -0.4189 1.2507 H 0 0 0 0 0 0 -2.2855 -0.0783 0.7246 H 0 0 0 0 0 0 0.4307 6.0642 -0.7630 H 0 0 0 0 0 0 0.9757 9.1548 -1.1166 H 0 0 0 0 0 0 -0.1415 7.7857 -1.6103 H 0 0 0 0 0 0 -2.2361 9.0379 -2.3310 H 0 0 0 0 0 0 -4.6085 8.4758 -2.7718 H 0 0 0 0 0 0 -6.1037 7.8079 -0.8969 H 0 0 0 0 0 0 -5.2109 7.7109 1.4259 H 0 0 0 0 0 0 -2.8410 8.2688 1.8725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00433823 > 12_S_10_15_14_13 > 15_R_17_12_14_16 > 2.70501 > 4.32093e-05 > 1 > 12_S_10_15_14_13 > 15_R_17_12_14_16 > 12_S_10_15_14_13 > 15_R_17_12_14_16 > ZINC00433823-329 $$$$ ZINC00433824 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.6801 14.8188 -5.1562 C 0 0 0 0 0 0 2.2112 13.6373 -4.3018 C 0 0 0 0 0 0 1.4908 12.3252 -5.3323 S 0 0 0 0 0 0 1.0663 11.1560 -4.0810 C 0 0 0 0 0 0 1.2799 11.3213 -2.7701 N 0 0 0 0 0 0 0.8432 10.2358 -2.0235 N 0 0 0 0 0 0 0.3097 9.2799 -2.7944 C 0 0 0 0 0 0 0.3021 9.6326 -4.5145 S 0 0 0 0 0 0 -0.2145 8.0573 -2.3032 N 0 0 0 0 0 0 -0.3208 7.6269 -1.0354 C 0 0 0 0 0 0 0.0289 8.2674 -0.0471 O 0 0 0 0 0 0 -0.9239 6.2656 -0.9211 C 0 0 2 0 0 0 -1.2004 5.7678 -1.8489 H 0 0 0 0 0 0 -1.8213 6.0040 0.2730 C 0 0 0 0 0 0 -0.4474 5.3811 0.2134 C 0 0 1 0 0 0 0.3095 5.7694 0.8942 H 0 0 0 0 0 0 -0.2608 3.9119 -0.0045 C 0 0 0 0 0 0 0.6909 3.4496 -0.9379 C 0 0 0 0 0 0 0.8719 2.0687 -1.1489 C 0 0 0 0 0 0 0.1023 1.1390 -0.4243 C 0 0 0 0 0 0 -0.8452 1.5924 0.5131 C 0 0 0 0 0 0 -1.0238 2.9738 0.7226 C 0 0 0 0 0 0 3.4399 14.5079 -5.8737 H 0 0 0 0 0 0 1.8505 15.2546 -5.7134 H 0 0 0 0 0 0 3.1113 15.6026 -4.5329 H 0 0 0 0 0 0 1.4683 13.9738 -3.5773 H 0 0 0 0 0 0 3.0511 13.2302 -3.7370 H 0 0 0 0 0 0 -0.5568 7.4259 -3.0071 H 0 0 0 0 0 0 -2.6894 5.3707 0.1037 H 0 0 0 0 0 0 -1.9737 6.8178 0.9806 H 0 0 0 0 0 0 1.2910 4.1560 -1.4928 H 0 0 0 0 0 0 1.6041 1.7224 -1.8638 H 0 0 0 0 0 0 0.2417 0.0795 -0.5834 H 0 0 0 0 0 0 -1.4335 0.8809 1.0743 H 0 0 0 0 0 0 -1.7499 3.3128 1.4476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00433824 > 12_R_10_15_14_13 > 15_R_17_12_14_16 > -3.61274 > 0.00010342 > 1 > 12_R_10_15_14_13 > 15_R_17_12_14_16 > 12_R_10_15_14_13 > 15_R_17_12_14_16 > ZINC00433824-330 $$$$ ZINC00433825 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.7420 -3.7475 6.3410 C 0 0 0 0 0 0 -6.7269 -3.1627 5.3544 C 0 0 0 0 0 0 -6.1884 -1.5052 5.8695 S 0 0 0 0 0 0 -5.0620 -1.1331 4.5635 C 0 0 0 0 0 0 -4.7817 -1.9435 3.5359 N 0 0 0 0 0 0 -3.8588 -1.3866 2.6615 N 0 0 0 0 0 0 -3.4666 -0.1689 3.0561 C 0 0 0 0 0 0 -4.2057 0.4028 4.5428 S 0 0 0 0 0 0 -2.5337 0.6364 2.3546 N 0 0 0 0 0 0 -1.8507 0.3624 1.2310 C 0 0 0 0 0 0 -1.9236 -0.6936 0.6076 O 0 0 0 0 0 0 -0.9624 1.4792 0.7912 C 0 0 1 0 0 0 -0.9635 2.3813 1.4006 H 0 0 0 0 0 0 0.3616 1.1015 0.1557 C 0 0 0 0 0 0 -0.7506 1.6610 -0.6983 C 0 0 2 0 0 0 -1.2503 0.9765 -1.3831 H 0 0 0 0 0 0 -0.6730 3.0357 -1.2858 C 0 0 0 0 0 0 0.5012 3.4773 -1.9316 C 0 0 0 0 0 0 0.5695 4.7721 -2.4817 C 0 0 0 0 0 0 -0.5397 5.6345 -2.3927 C 0 0 0 0 0 0 -1.7170 5.1989 -1.7554 C 0 0 0 0 0 0 -1.7824 3.9038 -1.2056 C 0 0 0 0 0 0 -7.3137 -3.8350 7.3399 H 0 0 0 0 0 0 -8.6299 -3.1186 6.4104 H 0 0 0 0 0 0 -8.0613 -4.7415 6.0271 H 0 0 0 0 0 0 -7.1677 -3.1039 4.3583 H 0 0 0 0 0 0 -5.8570 -3.8173 5.2839 H 0 0 0 0 0 0 -2.3592 1.5399 2.7604 H 0 0 0 0 0 0 0.5901 0.0417 0.0518 H 0 0 0 0 0 0 1.2139 1.7372 0.3850 H 0 0 0 0 0 0 1.3556 2.8203 -2.0089 H 0 0 0 0 0 0 1.4724 5.1021 -2.9748 H 0 0 0 0 0 0 -0.4888 6.6269 -2.8169 H 0 0 0 0 0 0 -2.5714 5.8571 -1.6920 H 0 0 0 0 0 0 -2.6923 3.5749 -0.7250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 15 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00433825 > 12_S_10_15_14_13 > 15_S_17_12_14_16 > -3.61274 > 0.000163827 > 1 > 12_S_10_15_14_13 > 15_S_17_12_14_16 > 12_S_10_15_14_13 > 15_S_17_12_14_16 > ZINC00433825-331 $$$$ ZINC00437873 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.1899 7.9525 -1.4153 C 0 0 0 0 0 0 -4.4201 7.4157 0.0024 C 0 0 0 0 0 0 -4.0823 5.9477 0.1199 C 0 0 0 0 0 0 -5.0633 4.9867 0.1900 C 0 0 0 0 0 0 -4.3950 3.3854 0.2442 S 0 0 0 0 0 0 -2.7571 3.9901 0.1510 C 0 0 0 0 0 0 -2.7549 5.3739 0.1298 C 0 0 0 0 0 0 -1.4672 6.1448 0.0752 C 0 0 0 0 0 0 -0.4800 5.7627 -0.5465 O 0 0 0 0 0 0 -1.4011 7.2256 0.8410 N 0 0 0 0 0 0 -1.6581 3.1896 0.0792 N 0 0 0 0 0 0 -1.5112 1.8930 0.3959 C 0 0 0 0 0 0 -2.4083 1.1568 0.8026 O 0 0 0 0 0 0 -0.1298 1.3456 0.1607 C 0 0 0 0 0 0 1.0201 2.1610 0.3019 C 0 0 0 0 0 0 2.3054 1.6223 0.0909 C 0 0 0 0 0 0 2.4560 0.2656 -0.2524 C 0 0 0 0 0 0 1.3203 -0.5554 -0.3806 C 0 0 0 0 0 0 0.0345 -0.0183 -0.1706 C 0 0 0 0 0 0 4.0303 -0.3902 -0.5089 Cl 0 0 0 0 0 0 -6.5472 5.1671 0.2018 C 0 0 0 0 0 0 -3.1469 7.8576 -1.7175 H 0 0 0 0 0 0 -4.7957 7.4081 -2.1407 H 0 0 0 0 0 0 -4.4596 9.0066 -1.4825 H 0 0 0 0 0 0 -5.4619 7.5943 0.2686 H 0 0 0 0 0 0 -3.8591 8.0114 0.7191 H 0 0 0 0 0 0 -2.1906 7.4771 1.4113 H 0 0 0 0 0 0 -0.5377 7.7433 0.8620 H 0 0 0 0 0 0 -0.8182 3.6502 -0.2451 H 0 0 0 0 0 0 0.9334 3.2021 0.5789 H 0 0 0 0 0 0 3.1794 2.2482 0.1960 H 0 0 0 0 0 0 1.4360 -1.5982 -0.6373 H 0 0 0 0 0 0 -0.8335 -0.6565 -0.2644 H 0 0 0 0 0 0 -6.8775 5.7337 -0.6691 H 0 0 0 0 0 0 -7.0614 4.2056 0.1844 H 0 0 0 0 0 0 -6.8677 5.6977 1.0983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00437873 > -7.13794 > 0.000104937 > 1 > ZINC00437873-332 $$$$ ZINC00441722 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.0510 0.4333 2.4556 C 0 0 0 0 0 0 -2.2005 -0.4595 1.3283 N 0 0 0 0 0 0 -1.3285 -0.5113 0.2397 C 0 0 0 0 0 0 -1.4995 -1.4055 -0.7630 C 0 0 0 0 0 0 -2.6181 -2.3370 -0.7801 C 0 0 0 0 0 0 -2.7800 -3.1666 -1.6757 O 0 0 0 0 0 0 -3.4981 -2.2209 0.3158 N 0 0 0 0 0 0 -3.3342 -1.3046 1.3708 C 0 0 0 0 0 0 -4.1436 -1.2539 2.3011 O 0 0 0 0 0 0 -4.6554 -3.0894 0.3896 C 0 0 0 0 0 0 -0.2255 0.3456 0.1429 N 0 0 0 0 0 0 -0.3088 1.6591 -0.1174 C 0 0 0 0 0 0 -1.3792 2.2413 -0.2792 O 0 0 0 0 0 0 1.0042 2.2764 -0.1886 C 0 0 0 0 0 0 1.1213 3.5914 -0.4615 C 0 0 0 0 0 0 2.3761 4.3580 -0.5649 C 0 0 0 0 0 0 3.6490 3.7719 -0.3667 C 0 0 0 0 0 0 4.8198 4.5481 -0.4781 C 0 0 0 0 0 0 4.7319 5.9180 -0.7891 C 0 0 0 0 0 0 3.4719 6.5106 -0.9883 C 0 0 0 0 0 0 2.3030 5.7334 -0.8765 C 0 0 0 0 0 0 3.3597 8.1888 -1.3698 Cl 0 0 0 0 0 0 -2.7722 1.2407 2.3179 H 0 0 0 0 0 0 -2.2385 -0.1259 3.3745 H 0 0 0 0 0 0 -1.0328 0.8152 2.4821 H 0 0 0 0 0 0 -0.8068 -1.4354 -1.5911 H 0 0 0 0 0 0 -4.7268 -3.7324 -0.4871 H 0 0 0 0 0 0 -4.5459 -3.6937 1.2916 H 0 0 0 0 0 0 -5.5374 -2.4488 0.4476 H 0 0 0 0 0 0 0.6876 -0.0768 0.1820 H 0 0 0 0 0 0 1.8843 1.6770 -0.0207 H 0 0 0 0 0 0 0.2158 4.1630 -0.6239 H 0 0 0 0 0 0 3.7522 2.7254 -0.1265 H 0 0 0 0 0 0 5.7874 4.0927 -0.3248 H 0 0 0 0 0 0 5.6276 6.5157 -0.8751 H 0 0 0 0 0 0 1.3442 6.2061 -1.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00441722 > -0.601622 > 0.000118333 > 1 > ZINC00441722-333 $$$$ ZINC00441959 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.4057 4.4305 0.7651 C 0 0 0 0 0 0 1.1651 3.6668 0.3501 C 0 0 0 0 0 0 1.0522 2.2953 0.6291 C 0 0 0 0 0 0 -0.0958 1.5736 0.2415 C 0 0 0 0 0 0 -1.1619 2.2285 -0.4431 C 0 0 0 0 0 0 -1.0423 3.6276 -0.7106 C 0 0 0 0 0 0 0.1199 4.3250 -0.3183 C 0 0 0 0 0 0 -2.1372 4.4408 -1.3878 C 0 0 0 0 0 0 -2.3497 1.4276 -0.8379 C 0 0 0 0 0 0 -3.0567 1.6667 -1.8873 N 0 0 0 0 0 0 -4.0831 0.7318 -2.0366 N 0 0 1 0 0 0 -5.6426 1.0542 -1.3790 S 0 0 0 0 0 0 -6.5422 0.0249 -1.9181 O 0 0 0 0 0 0 -5.4841 1.2375 0.0715 O 0 0 0 0 0 0 -6.0718 2.6256 -2.1268 C 0 0 0 0 0 0 -5.9099 3.8171 -1.3923 C 0 0 0 0 0 0 -6.2354 5.0532 -1.9871 C 0 0 0 0 0 0 -6.7249 5.0918 -3.3084 C 0 0 0 0 0 0 -6.8930 3.8964 -4.0368 C 0 0 0 0 0 0 -6.5669 2.6583 -3.4457 C 0 0 0 0 0 0 -7.1197 6.6042 -4.0351 Cl 0 0 0 0 0 0 -0.1345 0.0859 0.5713 C 0 0 0 0 0 0 3.1462 4.4073 -0.0347 H 0 0 0 0 0 0 2.1675 5.4719 0.9834 H 0 0 0 0 0 0 2.8515 3.9943 1.6595 H 0 0 0 0 0 0 1.8585 1.7923 1.1432 H 0 0 0 0 0 0 0.2101 5.3816 -0.5254 H 0 0 0 0 0 0 -2.2170 4.1747 -2.4419 H 0 0 0 0 0 0 -3.0978 4.2658 -0.9049 H 0 0 0 0 0 0 -1.9373 5.5109 -1.3315 H 0 0 0 0 0 0 -2.6112 0.5833 -0.1965 H 0 0 0 0 0 0 -4.1665 0.4227 -3.0034 H 0 0 0 0 0 0 -5.5325 3.7742 -0.3806 H 0 0 0 0 0 0 -6.1109 5.9714 -1.4315 H 0 0 0 0 0 0 -7.2733 3.9319 -5.0474 H 0 0 0 0 0 0 -6.6970 1.7357 -3.9924 H 0 0 0 0 0 0 -0.9213 -0.1258 1.2960 H 0 0 0 0 0 0 -0.3147 -0.5071 -0.3261 H 0 0 0 0 0 0 0.8080 -0.2539 1.0012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00441959 > 22.4798 > 0.00013301 > 1 > 11_S_12_10_32 > 11_S_12_10_32 > ZINC00441959-334 $$$$ ZINC00442591 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.7428 1.5979 7.6295 C 0 0 0 0 0 0 -6.9051 0.8082 7.5584 C 0 0 0 0 0 0 -7.0343 -0.1584 6.5432 C 0 0 0 0 0 0 -6.0079 -0.3399 5.5956 C 0 0 0 0 0 0 -4.8368 0.4540 5.6565 C 0 0 0 0 0 0 -4.7128 1.4197 6.6852 C 0 0 0 0 0 0 -3.7216 0.2617 4.6684 C 0 0 0 0 0 0 -3.3436 -0.8634 4.3471 O 0 0 0 0 0 0 -3.1952 1.4108 4.2102 N 0 0 0 0 0 0 -2.2059 1.6145 3.2970 C 0 0 0 0 0 0 -1.4859 2.7819 3.1234 C 0 0 0 0 0 0 -0.5732 2.7468 1.9995 C 0 0 0 0 0 0 -0.5569 1.5003 1.4027 C 0 0 0 0 0 0 -1.7017 0.4173 2.1337 S 0 0 0 0 0 0 0.2127 0.9996 0.2207 C 0 0 0 0 0 0 -0.3783 1.4208 -1.1420 C 0 0 0 0 0 0 -1.0891 2.7910 -1.1781 C 0 0 0 0 0 0 -0.1743 4.0216 -1.0449 C 0 0 0 0 0 0 0.8196 4.0336 0.1342 C 0 0 0 0 0 0 0.2289 3.9671 1.5611 C 0 0 0 0 0 0 -1.7053 3.9614 4.0268 C 0 0 0 0 0 0 -2.8068 4.2821 4.4631 O 0 0 0 0 0 0 -0.6096 4.5893 4.4346 N 0 0 0 0 0 0 -6.1814 -1.2656 4.6219 F 0 0 0 0 0 0 -5.6387 2.3373 8.4112 H 0 0 0 0 0 0 -7.6968 0.9408 8.2816 H 0 0 0 0 0 0 -7.9247 -0.7666 6.4830 H 0 0 0 0 0 0 -3.8201 2.0240 6.7636 H 0 0 0 0 0 0 -3.5895 2.2541 4.6058 H 0 0 0 0 0 0 0.2434 -0.0905 0.2507 H 0 0 0 0 0 0 1.2595 1.2774 0.3097 H 0 0 0 0 0 0 0.3831 1.3541 -1.9196 H 0 0 0 0 0 0 -1.1319 0.6778 -1.4071 H 0 0 0 0 0 0 -1.6169 2.8725 -2.1291 H 0 0 0 0 0 0 -1.8800 2.8299 -0.4284 H 0 0 0 0 0 0 0.3975 4.1242 -1.9681 H 0 0 0 0 0 0 -0.8011 4.9126 -0.9906 H 0 0 0 0 0 0 1.5989 3.2918 -0.0100 H 0 0 0 0 0 0 1.3642 4.9762 0.0668 H 0 0 0 0 0 0 1.0603 4.1017 2.2527 H 0 0 0 0 0 0 -0.3908 4.8576 1.6734 H 0 0 0 0 0 0 0.2918 4.2531 4.1394 H 0 0 0 0 0 0 -0.7115 5.3573 5.0778 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00442591 > 11.9211 > 8.35211e-05 > 1 > ZINC00442591-335 $$$$ ZINC00442700 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.5295 2.6065 0.9991 C 0 0 0 0 0 0 -6.3537 2.1210 -0.4304 C 0 0 0 0 0 0 -7.4651 2.1356 -1.2999 C 0 0 0 0 0 0 -7.3365 1.6911 -2.6282 C 0 0 0 0 0 0 -6.0921 1.2331 -3.0956 C 0 0 0 0 0 0 -4.9781 1.2159 -2.2357 C 0 0 0 0 0 0 -5.0990 1.6501 -0.8931 C 0 0 0 0 0 0 -4.0033 1.6760 0.0137 N 0 0 0 0 0 0 -2.8460 0.9908 -0.0075 C 0 0 0 0 0 0 -2.4990 0.2365 -0.9139 O 0 0 0 0 0 0 -1.9339 1.2426 1.1332 C 0 0 0 0 0 0 -0.5587 1.3170 1.2213 C 0 0 0 0 0 0 -0.1013 1.5136 2.5828 C 0 0 0 0 0 0 -1.1568 1.6186 3.4718 C 0 0 0 0 0 0 -2.6930 1.4235 2.6906 S 0 0 0 0 0 0 -1.1682 1.8324 4.8462 N 0 0 0 0 0 0 1.3062 1.6000 3.0194 C 0 0 0 0 0 0 1.6893 2.1390 4.0618 O 0 0 0 0 0 0 2.1718 0.9976 2.1822 O 0 0 0 0 0 0 3.5545 0.9833 2.4928 C 0 0 0 0 0 0 0.3294 1.2172 0.0033 C 0 0 0 0 0 0 -5.9114 3.4856 1.1826 H 0 0 0 0 0 0 -7.5656 2.8786 1.2019 H 0 0 0 0 0 0 -6.2479 1.8246 1.7053 H 0 0 0 0 0 0 -8.4258 2.4878 -0.9533 H 0 0 0 0 0 0 -8.1911 1.7038 -3.2893 H 0 0 0 0 0 0 -5.9873 0.8958 -4.1164 H 0 0 0 0 0 0 -4.0359 0.8712 -2.6339 H 0 0 0 0 0 0 -4.1438 2.2326 0.8399 H 0 0 0 0 0 0 -0.3132 2.0287 5.3545 H 0 0 0 0 0 0 -2.0063 1.8925 5.4067 H 0 0 0 0 0 0 3.9474 1.9983 2.5648 H 0 0 0 0 0 0 3.7346 0.4721 3.4395 H 0 0 0 0 0 0 4.1052 0.4589 1.7122 H 0 0 0 0 0 0 0.7695 0.2234 -0.0819 H 0 0 0 0 0 0 1.1401 1.9447 0.0332 H 0 0 0 0 0 0 -0.2086 1.4112 -0.9243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00442700 > 30.2757 > 6.12211e-05 > 1 > ZINC00442700-336 $$$$ ZINC00444291 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0813 10.9976 5.8653 C 0 0 0 0 0 0 -3.2976 9.4918 6.0249 C 0 0 0 0 0 0 -2.7129 8.8361 4.9092 O 0 0 0 0 0 0 -2.7813 7.4612 4.8475 C 0 0 0 0 0 0 -3.4122 6.6491 5.8202 C 0 0 0 0 0 0 -3.4298 5.2501 5.6723 C 0 0 0 0 0 0 -2.8217 4.6441 4.5552 C 0 0 0 0 0 0 -2.8483 3.2438 4.4226 C 0 0 0 0 0 0 -2.2525 2.6283 3.3087 C 0 0 0 0 0 0 -1.6143 3.4063 2.3140 C 0 0 0 0 0 0 -1.5715 4.8165 2.4513 C 0 0 0 0 0 0 -2.1871 5.4398 3.5691 C 0 0 0 0 0 0 -2.1760 6.8459 3.7343 C 0 0 0 0 0 0 -0.9208 5.6227 1.4007 C 0 0 0 0 0 0 0.3734 5.5699 1.0215 C 0 0 0 0 0 0 1.4546 4.7977 1.6020 C 0 0 0 0 0 0 1.4787 4.0403 2.5696 O 0 0 0 0 0 0 2.5048 5.1151 0.8411 N 0 0 0 0 0 0 2.2434 5.9985 -0.1439 C 0 0 0 0 0 0 3.2982 6.6054 -1.2642 S 0 0 0 0 0 0 0.9363 6.2808 -0.0157 N 0 0 0 0 0 0 -1.0451 2.8547 1.1846 O 0 0 0 0 0 0 -0.6493 1.4925 1.2366 C 0 0 0 0 0 0 0.2473 1.2138 0.0293 C 0 0 0 0 0 0 -3.5149 11.5458 6.7017 H 0 0 0 0 0 0 -2.0184 11.2359 5.8221 H 0 0 0 0 0 0 -3.5440 11.3626 4.9481 H 0 0 0 0 0 0 -4.3665 9.2782 6.0752 H 0 0 0 0 0 0 -2.8351 9.1513 6.9527 H 0 0 0 0 0 0 -3.8891 7.0735 6.6900 H 0 0 0 0 0 0 -3.9137 4.6442 6.4241 H 0 0 0 0 0 0 -3.3321 2.6334 5.1709 H 0 0 0 0 0 0 -2.3084 1.5538 3.2307 H 0 0 0 0 0 0 -1.6963 7.4851 3.0093 H 0 0 0 0 0 0 -1.5908 6.2608 0.8452 H 0 0 0 0 0 0 3.4263 4.7392 0.9883 H 0 0 0 0 0 0 0.4320 6.9108 -0.6208 H 0 0 0 0 0 0 -1.5244 0.8422 1.2059 H 0 0 0 0 0 0 -0.0988 1.2851 2.1563 H 0 0 0 0 0 0 0.5766 0.1748 0.0192 H 0 0 0 0 0 0 1.1348 1.8465 0.0505 H 0 0 0 0 0 0 -0.2820 1.4084 -0.9036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 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 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 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 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00444291 > 7.58118 > 6.45593e-05 > 1 > ZINC00444291-337 $$$$ ZINC00445284 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5519 3.5551 -0.6389 C 0 0 0 0 0 0 3.5089 2.1707 -0.3281 O 0 0 0 0 0 0 2.2812 1.5519 -0.2215 C 0 0 0 0 0 0 1.0474 2.2404 -0.3115 C 0 0 0 0 0 0 -0.1808 1.5525 -0.1928 C 0 0 0 0 0 0 -0.1772 0.1506 0.0212 C 0 0 0 0 0 0 1.0533 -0.5341 0.0976 C 0 0 0 0 0 0 2.2844 0.1540 -0.0178 C 0 0 0 0 0 0 3.5146 -0.4652 0.0599 O 0 0 0 0 0 0 3.5571 -1.8780 0.1950 C 0 0 0 0 0 0 -1.4208 -0.6168 0.2050 N 0 3 0 0 0 0 -2.2015 -0.2413 1.0739 O 0 0 0 0 0 0 -1.5570 -1.6380 -0.4595 O 0 5 0 0 0 0 -1.4647 2.3068 -0.3673 C 0 0 0 0 0 0 -2.3204 1.8956 -1.1454 O 0 0 0 0 0 0 -1.5689 3.4071 0.3975 N 0 0 0 0 0 0 -2.6294 4.3500 0.4784 C 0 0 0 0 0 0 -3.6240 4.5024 -0.5193 C 0 0 0 0 0 0 -4.6334 5.4740 -0.3738 C 0 0 0 0 0 0 -4.6570 6.3053 0.7606 C 0 0 0 0 0 0 -3.6673 6.1669 1.7508 C 0 0 0 0 0 0 -2.6565 5.1964 1.6084 C 0 0 0 0 0 0 -5.8922 7.4955 0.9356 Cl 0 0 0 0 0 0 4.5916 3.8700 -0.7271 H 0 0 0 0 0 0 3.0626 3.7664 -1.5908 H 0 0 0 0 0 0 3.0925 4.1551 0.1476 H 0 0 0 0 0 0 1.0235 3.3031 -0.4991 H 0 0 0 0 0 0 1.0190 -1.6004 0.2606 H 0 0 0 0 0 0 4.5965 -2.2059 0.2060 H 0 0 0 0 0 0 3.1001 -2.2032 1.1304 H 0 0 0 0 0 0 3.0645 -2.3748 -0.6420 H 0 0 0 0 0 0 -0.8119 3.5392 1.0481 H 0 0 0 0 0 0 -3.6347 3.8910 -1.4092 H 0 0 0 0 0 0 -5.3911 5.5824 -1.1360 H 0 0 0 0 0 0 -3.6867 6.8072 2.6204 H 0 0 0 0 0 0 -1.9087 5.1068 2.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC00445284 > 0.856872 > 9.59068e-05 > 1 > ZINC00445284-338 $$$$ ZINC00446819 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.2222 4.2441 -0.6896 C 0 0 0 0 0 0 -5.9318 3.6885 -0.5081 O 0 0 0 0 0 0 -4.9233 4.0968 -1.3000 C 0 0 0 0 0 0 -5.0587 4.9377 -2.1906 O 0 0 0 0 0 0 -3.6273 3.4257 -0.9893 C 0 0 0 0 0 0 -2.4766 3.7657 -1.7353 C 0 0 0 0 0 0 -1.2379 3.1521 -1.4652 C 0 0 0 0 0 0 -1.1233 2.1944 -0.4353 C 0 0 0 0 0 0 -2.2716 1.8408 0.3006 C 0 0 0 0 0 0 -3.5120 2.4527 0.0321 C 0 0 0 0 0 0 0.1489 1.5126 -0.1462 C 0 0 0 0 0 0 1.3752 2.0306 0.1319 C 0 0 0 0 0 0 1.6388 3.4613 0.3268 C 0 0 0 0 0 0 0.8000 4.3582 0.3039 O 0 0 0 0 0 0 2.9059 3.8081 0.5585 N 0 0 0 0 0 0 3.9901 3.0118 0.6683 C 0 0 0 0 0 0 5.4432 3.7777 0.9766 S 0 0 0 0 0 0 3.7557 1.6606 0.5225 N 0 0 0 0 0 0 2.5188 1.1158 0.2928 C 0 0 0 0 0 0 2.3692 -0.1085 0.2103 O 0 0 0 0 0 0 4.8915 0.7040 0.6434 C 0 0 0 0 0 0 5.1215 0.2759 2.0836 C 0 0 0 0 0 0 4.9665 -0.9790 2.5304 C 0 0 0 0 0 0 -7.2050 5.3240 -0.5370 H 0 0 0 0 0 0 -7.5950 4.0405 -1.6943 H 0 0 0 0 0 0 -7.9186 3.8094 0.0273 H 0 0 0 0 0 0 -2.5397 4.5044 -2.5223 H 0 0 0 0 0 0 -0.3744 3.4275 -2.0525 H 0 0 0 0 0 0 -2.2054 1.0979 1.0826 H 0 0 0 0 0 0 -4.3712 2.1639 0.6201 H 0 0 0 0 0 0 0.0678 0.4392 -0.2515 H 0 0 0 0 0 0 3.0705 4.7952 0.6811 H 0 0 0 0 0 0 4.7438 -0.1852 0.0270 H 0 0 0 0 0 0 5.8244 1.1037 0.2454 H 0 0 0 0 0 0 5.4366 1.0463 2.7744 H 0 0 0 0 0 0 4.6522 -1.7746 1.8697 H 0 0 0 0 0 0 5.1497 -1.2296 3.5652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00446819 > -12.2677 > 6.20262e-05 > 1 > ZINC00446819-339 $$$$ ZINC00450736 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8456 5.6308 8.1608 C 0 0 0 0 0 0 1.3995 4.9341 6.8799 C 0 0 0 0 0 0 2.1819 4.8903 5.9328 O 0 0 0 0 0 0 0.0303 4.3440 6.8513 C 0 0 0 0 0 0 -0.7940 4.3155 8.0012 C 0 0 0 0 0 0 -2.0739 3.7330 7.9436 C 0 0 0 0 0 0 -2.5448 3.1786 6.7397 C 0 0 0 0 0 0 -1.7451 3.2104 5.5787 C 0 0 0 0 0 0 -0.4526 3.7841 5.6462 C 0 0 0 0 0 0 -2.2775 2.6158 4.4037 N 0 0 0 0 0 0 -1.9547 2.8414 3.1182 C 0 0 0 0 0 0 -1.1162 3.6527 2.7323 O 0 0 0 0 0 0 -2.7490 2.0248 2.1395 C 0 0 0 0 0 0 -4.1601 2.0583 2.2109 C 0 0 0 0 0 0 -4.9400 1.3311 1.2971 C 0 0 0 0 0 0 -4.3170 0.5636 0.3000 C 0 0 0 0 0 0 -2.9128 0.5242 0.2160 C 0 0 0 0 0 0 -2.1107 1.2541 1.1312 C 0 0 0 0 0 0 -0.7318 1.2192 1.1046 O 0 0 0 0 0 0 -0.0847 0.6456 -0.0216 C 0 0 0 0 0 0 -6.9535 1.3894 1.4213 Br 0 0 0 0 0 0 1.9050 4.9159 8.9806 H 0 0 0 0 0 0 2.8309 6.0749 8.0202 H 0 0 0 0 0 0 1.1467 6.4236 8.4253 H 0 0 0 0 0 0 -0.4597 4.7291 8.9413 H 0 0 0 0 0 0 -2.6965 3.7102 8.8265 H 0 0 0 0 0 0 -3.5303 2.7367 6.7170 H 0 0 0 0 0 0 0.1899 3.7962 4.7762 H 0 0 0 0 0 0 -3.0251 1.9564 4.5389 H 0 0 0 0 0 0 -4.6569 2.6611 2.9571 H 0 0 0 0 0 0 -4.9193 0.0045 -0.4007 H 0 0 0 0 0 0 -2.4737 -0.0833 -0.5600 H 0 0 0 0 0 0 -0.2504 -0.4311 -0.0703 H 0 0 0 0 0 0 0.9897 0.8090 0.0621 H 0 0 0 0 0 0 -0.4160 1.1075 -0.9528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00450736 > 15.1875 > 5.93451e-05 > 1 > ZINC00450736-340 $$$$ ZINC00450843 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.3909 6.1734 0.8240 C 0 0 0 0 0 0 4.4453 5.0158 -0.1669 C 0 0 0 0 0 0 5.3530 4.9912 -0.9959 O 0 0 0 0 0 0 3.3860 3.9692 -0.0735 C 0 0 0 0 0 0 3.4286 2.8654 -0.9538 C 0 0 0 0 0 0 2.4470 1.8571 -0.8958 C 0 0 0 0 0 0 1.4008 1.9325 0.0535 C 0 0 0 0 0 0 1.3487 3.0404 0.9251 C 0 0 0 0 0 0 2.3321 4.0476 0.8671 C 0 0 0 0 0 0 0.3635 0.9669 0.1592 N 0 0 0 0 0 0 0.3290 -0.2974 -0.2948 C 0 0 0 0 0 0 1.2743 -0.8895 -0.8097 O 0 0 0 0 0 0 -0.9585 -1.0199 -0.0259 C 0 0 0 0 0 0 -2.2054 -0.3615 -0.1266 C 0 0 0 0 0 0 -3.4039 -1.0632 0.1122 C 0 0 0 0 0 0 -3.3780 -2.4401 0.4485 C 0 0 0 0 0 0 -2.1299 -3.0949 0.5315 C 0 0 0 0 0 0 -0.9343 -2.3938 0.2908 C 0 0 0 0 0 0 -2.0433 -5.0584 1.0010 Br 0 0 0 0 0 0 -4.5061 -3.1922 0.6993 O 0 0 0 0 0 0 -5.7755 -2.5670 0.5870 C 0 0 0 0 0 0 3.4695 6.7403 0.6955 H 0 0 0 0 0 0 4.4437 5.8009 1.8464 H 0 0 0 0 0 0 5.2332 6.8453 0.6597 H 0 0 0 0 0 0 4.2213 2.7853 -1.6854 H 0 0 0 0 0 0 2.5168 1.0379 -1.5965 H 0 0 0 0 0 0 0.5565 3.1263 1.6547 H 0 0 0 0 0 0 2.2592 4.8758 1.5562 H 0 0 0 0 0 0 -0.4500 1.2442 0.6820 H 0 0 0 0 0 0 -2.2568 0.6817 -0.4046 H 0 0 0 0 0 0 -4.3342 -0.5235 0.0243 H 0 0 0 0 0 0 0.0086 -2.9191 0.3518 H 0 0 0 0 0 0 -6.5550 -3.2976 0.8029 H 0 0 0 0 0 0 -5.8828 -1.7504 1.3020 H 0 0 0 0 0 0 -5.9474 -2.1911 -0.4225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00450843 > 17.0397 > 9.83734e-05 > 1 > ZINC00450843-341 $$$$ ZINC00451975 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.0655 -4.8844 -1.1408 C 0 0 0 0 0 0 -7.7640 -4.3186 -1.1001 O 0 0 0 0 0 0 -7.6239 -3.0216 -0.6540 C 0 0 0 0 0 0 -6.3182 -2.4931 -0.6493 C 0 0 0 0 0 0 -6.0679 -1.1712 -0.2111 C 0 0 0 0 0 0 -7.1491 -0.3883 0.2419 C 0 0 0 0 0 0 -8.4643 -0.8903 0.2470 C 0 0 0 0 0 0 -8.6973 -2.2123 -0.2059 C 0 0 0 0 0 0 -9.4473 -0.0388 0.7041 O 0 0 0 0 0 0 -10.7901 -0.5014 0.7124 C 0 0 0 0 0 0 -4.7733 -0.5810 -0.1638 N 0 0 0 0 0 0 -3.6395 -0.9560 -0.7828 C 0 0 0 0 0 0 -3.5323 -1.9104 -1.5476 O 0 0 0 0 0 0 -2.4628 -0.0692 -0.4941 C 0 0 0 0 0 0 -2.5856 1.3253 -0.7015 C 0 0 0 0 0 0 -1.4984 2.2013 -0.4762 C 0 0 0 0 0 0 -0.2702 1.6584 -0.0377 C 0 0 0 0 0 0 -0.1354 0.2727 0.1710 C 0 0 0 0 0 0 -1.2209 -0.5961 -0.0542 C 0 0 0 0 0 0 -0.9870 -2.2798 0.2651 Cl 0 0 0 0 0 0 -1.6445 3.6557 -0.6962 N 0 3 0 0 0 0 -2.7501 4.0814 -1.0146 O 0 0 0 0 0 0 -0.6577 4.3671 -0.5403 O 0 5 0 0 0 0 -9.7241 -4.3226 -1.8046 H 0 0 0 0 0 0 -9.0023 -5.9025 -1.5248 H 0 0 0 0 0 0 -9.5095 -4.9350 -0.1458 H 0 0 0 0 0 0 -5.5179 -3.1363 -0.9839 H 0 0 0 0 0 0 -6.9851 0.6212 0.5895 H 0 0 0 0 0 0 -9.6990 -2.6080 -0.2054 H 0 0 0 0 0 0 -11.4397 0.2873 1.0918 H 0 0 0 0 0 0 -11.1314 -0.7537 -0.2926 H 0 0 0 0 0 0 -10.9093 -1.3679 1.3642 H 0 0 0 0 0 0 -4.6950 0.2542 0.3922 H 0 0 0 0 0 0 -3.5216 1.7300 -1.0608 H 0 0 0 0 0 0 0.5762 2.3065 0.1407 H 0 0 0 0 0 0 0.8081 -0.1306 0.5102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00451975 > 31.9107 > 6.52893e-05 > 1 > ZINC00451975-342 $$$$ ZINC00453073 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.9516 8.3943 0.2312 C 0 0 0 0 0 0 5.8507 7.5063 0.1027 O 0 0 0 0 0 0 6.1006 6.1507 0.0938 C 0 0 0 0 0 0 4.9847 5.3059 -0.0581 C 0 0 0 0 0 0 5.1269 3.9038 -0.0870 C 0 0 0 0 0 0 6.4179 3.3442 0.0599 C 0 0 0 0 0 0 7.5518 4.1654 0.2147 C 0 0 0 0 0 0 7.3872 5.5729 0.2284 C 0 0 0 0 0 0 8.7649 3.5245 0.3499 O 0 0 0 0 0 0 9.9384 4.3145 0.4722 C 0 0 0 0 0 0 3.9409 3.1297 -0.2261 N 0 0 0 0 0 0 3.8025 1.8422 -0.5850 C 0 0 0 0 0 0 4.7127 1.1156 -0.9743 O 0 0 0 0 0 0 2.3857 1.3426 -0.5949 C 0 0 0 0 0 0 1.4519 1.7631 0.3788 C 0 0 0 0 0 0 0.1374 1.2587 0.3614 C 0 0 0 0 0 0 -0.2637 0.3290 -0.6190 C 0 0 0 0 0 0 0.6641 -0.1048 -1.5998 C 0 0 0 0 0 0 1.9843 0.3985 -1.5654 C 0 0 0 0 0 0 0.2975 -1.0690 -2.6505 N 0 3 0 0 0 0 1.0873 -1.9784 -2.8822 O 0 0 0 0 0 0 -0.7413 -0.8860 -3.2755 O 0 5 0 0 0 0 -1.8826 -0.2743 -0.5435 Cl 0 0 0 0 0 0 7.4722 8.2496 1.1788 H 0 0 0 0 0 0 7.6575 8.2766 -0.5922 H 0 0 0 0 0 0 6.5891 9.4220 0.2090 H 0 0 0 0 0 0 4.0093 5.7586 -0.1604 H 0 0 0 0 0 0 6.5689 2.2749 0.0640 H 0 0 0 0 0 0 8.2483 6.2089 0.3473 H 0 0 0 0 0 0 10.0843 4.9503 -0.4021 H 0 0 0 0 0 0 9.9110 4.9325 1.3706 H 0 0 0 0 0 0 10.8057 3.6590 0.5504 H 0 0 0 0 0 0 3.0748 3.6189 -0.0737 H 0 0 0 0 0 0 1.7372 2.4552 1.1586 H 0 0 0 0 0 0 -0.5700 1.5745 1.1149 H 0 0 0 0 0 0 2.6972 0.0551 -2.3033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00453073 > 30.7729 > 0.000163005 > 1 > ZINC00453073-343 $$$$ ZINC00454391 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.9878 -1.6327 6.2430 C 0 0 0 0 0 0 4.5024 -1.1502 4.8752 C 0 0 0 0 0 0 3.1287 -1.4867 4.7448 O 0 0 0 0 0 0 2.4786 -1.1493 3.5786 C 0 0 0 0 0 0 1.1184 -1.5112 3.4844 C 0 0 0 0 0 0 0.3691 -1.2072 2.3307 C 0 0 0 0 0 0 0.9857 -0.5329 1.2607 C 0 0 0 0 0 0 2.3419 -0.1662 1.3350 C 0 0 0 0 0 0 3.0886 -0.4729 2.4906 C 0 0 0 0 0 0 0.0417 -0.1144 -0.2040 S 0 0 0 0 0 0 -1.2891 -0.7357 -0.1425 O 0 0 0 0 0 0 0.9015 -0.2480 -1.3880 O 0 0 0 0 0 0 -0.2154 1.5835 -0.0484 N 0 0 0 0 0 0 -0.6649 2.2893 1.0062 C 0 0 0 0 0 0 -1.5302 1.7211 1.9661 C 0 0 0 0 0 0 -1.9778 2.4834 3.0616 C 0 0 0 0 0 0 -1.5713 3.8255 3.2093 C 0 0 0 0 0 0 -0.7150 4.4021 2.2448 C 0 0 0 0 0 0 -0.2704 3.6359 1.1494 C 0 0 0 0 0 0 -0.1965 6.0440 2.3872 Cl 0 0 0 0 0 0 -2.0601 4.6370 4.3948 C 0 0 0 0 0 0 4.4222 -1.1603 7.0464 H 0 0 0 0 0 0 4.8694 -2.7121 6.3400 H 0 0 0 0 0 0 6.0416 -1.3961 6.3899 H 0 0 0 0 0 0 5.0884 -1.6283 4.0887 H 0 0 0 0 0 0 4.6395 -0.0704 4.7976 H 0 0 0 0 0 0 0.6479 -2.0286 4.3079 H 0 0 0 0 0 0 -0.6719 -1.4874 2.2616 H 0 0 0 0 0 0 2.7997 0.3476 0.5024 H 0 0 0 0 0 0 4.1266 -0.1787 2.5170 H 0 0 0 0 0 0 0.2229 2.1039 -0.7904 H 0 0 0 0 0 0 -1.8734 0.7016 1.8686 H 0 0 0 0 0 0 -2.6406 2.0302 3.7845 H 0 0 0 0 0 0 0.3848 4.0972 0.4254 H 0 0 0 0 0 0 -2.6220 5.5065 4.0525 H 0 0 0 0 0 0 -2.7094 4.0490 5.0437 H 0 0 0 0 0 0 -1.2153 4.9867 4.9890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00454391 > -9.19048 > 0.000147598 > 1 > ZINC00454391-344 $$$$ ZINC00456363 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0066 3.6749 0.9963 C 0 0 0 0 0 0 -3.7633 3.0440 0.7258 O 0 0 0 0 0 0 -3.7547 1.6943 0.4344 C 0 0 0 0 0 0 -4.8935 0.8652 0.6059 C 0 0 0 0 0 0 -4.8378 -0.5126 0.3253 C 0 0 0 0 0 0 -3.6352 -1.0866 -0.1281 C 0 0 0 0 0 0 -2.4975 -0.2775 -0.3009 C 0 0 0 0 0 0 -2.5446 1.1083 -0.0225 C 0 0 0 0 0 0 -1.3117 1.9393 -0.2456 C 0 0 0 0 0 0 -1.3407 2.9518 -0.9412 O 0 0 0 0 0 0 -0.2159 1.4591 0.3621 N 0 0 0 0 0 0 1.1157 1.9524 0.3623 C 0 0 0 0 0 0 1.4972 3.2464 -0.0712 C 0 0 0 0 0 0 2.8518 3.6541 -0.0244 C 0 0 0 0 0 0 3.8217 2.7490 0.4680 C 0 0 0 0 0 0 3.4456 1.4659 0.9098 C 0 0 0 0 0 0 2.0969 1.0731 0.8590 C 0 0 0 0 0 0 1.7349 -0.1599 1.2880 F 0 0 0 0 0 0 3.2488 5.0035 -0.4777 N 0 3 0 0 0 0 2.3735 5.7689 -0.8661 O 0 0 0 0 0 0 4.4400 5.2955 -0.4407 O 0 5 0 0 0 0 -6.2939 -1.4883 0.5634 S 0 0 0 0 0 0 -6.0288 -3.1090 -0.2069 C 0 0 0 0 0 0 -4.8482 4.7483 1.0994 H 0 0 0 0 0 0 -5.7179 3.5240 0.1830 H 0 0 0 0 0 0 -5.4406 3.3155 1.9301 H 0 0 0 0 0 0 -5.8313 1.2632 0.9606 H 0 0 0 0 0 0 -3.5685 -2.1402 -0.3493 H 0 0 0 0 0 0 -1.5863 -0.7274 -0.6687 H 0 0 0 0 0 0 -0.3489 0.5950 0.8657 H 0 0 0 0 0 0 0.7639 3.9489 -0.4383 H 0 0 0 0 0 0 4.8614 3.0411 0.5122 H 0 0 0 0 0 0 4.1894 0.7808 1.2895 H 0 0 0 0 0 0 -6.9414 -3.7021 -0.1469 H 0 0 0 0 0 0 -5.7631 -2.9951 -1.2581 H 0 0 0 0 0 0 -5.2354 -3.6546 0.3038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00456363 > 18.5013 > 8.23847e-05 > 1 > ZINC00456363-345 $$$$ ZINC00456536 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.1070 5.2718 0.9198 C 0 0 0 0 0 0 2.2197 3.8946 0.5912 O 0 0 0 0 0 0 1.0737 3.1948 0.2701 C 0 0 0 0 0 0 -0.2290 3.7225 0.4646 C 0 0 0 0 0 0 -1.3728 2.9658 0.1494 C 0 0 0 0 0 0 -1.2317 1.6613 -0.3602 C 0 0 0 0 0 0 0.0536 1.1237 -0.5552 C 0 0 0 0 0 0 1.2082 1.8782 -0.2437 C 0 0 0 0 0 0 2.5620 1.2750 -0.4908 C 0 0 0 0 0 0 3.3897 1.8348 -1.2064 O 0 0 0 0 0 0 2.7460 0.0862 0.1094 N 0 0 0 0 0 0 3.8890 -0.7583 0.0881 C 0 0 0 0 0 0 3.6951 -2.1209 0.3924 C 0 0 0 0 0 0 4.7873 -3.0073 0.4025 C 0 0 0 0 0 0 6.0856 -2.5443 0.1174 C 0 0 0 0 0 0 6.3028 -1.1775 -0.1798 C 0 0 0 0 0 0 5.1989 -0.2934 -0.1824 C 0 0 0 0 0 0 7.6507 -0.6587 -0.4748 N 0 3 0 0 0 0 7.8858 0.5116 -0.1890 O 0 0 0 0 0 0 8.4665 -1.4033 -1.0068 O 0 5 0 0 0 0 7.1081 -3.4312 0.1609 F 0 0 0 0 0 0 -2.9678 3.6801 0.4176 S 0 0 0 0 0 0 -4.1769 2.7411 -0.5553 C 0 0 0 0 0 0 3.1047 5.6937 1.0406 H 0 0 0 0 0 0 1.6062 5.8327 0.1294 H 0 0 0 0 0 0 1.5738 5.4144 1.8605 H 0 0 0 0 0 0 -0.3814 4.7137 0.8626 H 0 0 0 0 0 0 -2.0959 1.0644 -0.6065 H 0 0 0 0 0 0 0.1495 0.1297 -0.9679 H 0 0 0 0 0 0 1.9433 -0.2498 0.6162 H 0 0 0 0 0 0 2.7088 -2.5025 0.6146 H 0 0 0 0 0 0 4.6361 -4.0515 0.6339 H 0 0 0 0 0 0 5.3854 0.7494 -0.3950 H 0 0 0 0 0 0 -3.8731 2.6939 -1.6013 H 0 0 0 0 0 0 -4.2819 1.7274 -0.1693 H 0 0 0 0 0 0 -5.1519 3.2260 -0.5033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00456536 > 27.8715 > 8.48476e-05 > 1 > ZINC00456536-346 $$$$ ZINC00457579 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0740 1.7110 0.3551 C 0 0 0 0 0 0 0.0511 0.1834 0.3006 C 0 0 0 0 0 0 -1.3039 -0.5126 0.0561 C 0 0 0 0 0 0 -1.2479 -2.0558 -0.0533 C 0 0 0 0 0 0 -0.5473 -2.6208 1.0772 N 0 0 0 0 0 0 0.5315 -3.3454 0.7381 C 0 0 0 0 0 0 1.4521 -4.1784 1.8435 S 0 0 0 0 0 0 0.6161 -3.2487 -0.6165 N 0 0 0 0 0 0 -0.4138 -2.4816 -1.1714 N 0 0 1 0 0 0 1.5061 -3.9121 -1.5086 C 0 0 0 0 0 0 1.0192 -4.3691 -2.6742 N 0 0 0 0 0 0 2.0483 -4.9405 -3.4141 C 0 0 0 0 0 0 1.9306 -5.5495 -4.6817 C 0 0 0 0 0 0 3.0509 -6.0952 -5.3394 C 0 0 0 0 0 0 4.3205 -6.0376 -4.7338 C 0 0 0 0 0 0 4.4708 -5.4341 -3.4709 C 0 0 0 0 0 0 3.3453 -4.8929 -2.8224 C 0 0 0 0 0 0 3.2541 -4.0847 -1.2615 S 0 0 0 0 0 0 -2.6798 -2.6352 -0.1595 C 0 0 0 0 0 0 -2.7759 -4.1753 -0.1511 C 0 0 0 0 0 0 -4.2176 -4.6742 -0.3057 C 0 0 0 0 0 0 0.8983 2.1737 0.5273 H 0 0 0 0 0 0 -0.4683 2.1095 -0.5802 H 0 0 0 0 0 0 -0.7374 2.0259 1.1612 H 0 0 0 0 0 0 0.7531 -0.0874 -0.4890 H 0 0 0 0 0 0 0.4926 -0.1671 1.2342 H 0 0 0 0 0 0 -1.9826 -0.2340 0.8635 H 0 0 0 0 0 0 -1.7491 -0.1107 -0.8554 H 0 0 0 0 0 0 -0.8510 -2.5334 2.0352 H 0 0 0 0 0 0 -0.9309 -3.0714 -1.8212 H 0 0 0 0 0 0 0.9575 -5.5935 -5.1454 H 0 0 0 0 0 0 2.9354 -6.5585 -6.3095 H 0 0 0 0 0 0 5.1799 -6.4577 -5.2400 H 0 0 0 0 0 0 5.4399 -5.3836 -2.9958 H 0 0 0 0 0 0 -3.2831 -2.2507 0.6643 H 0 0 0 0 0 0 -3.1485 -2.2542 -1.0684 H 0 0 0 0 0 0 -2.1691 -4.5929 -0.9555 H 0 0 0 0 0 0 -2.3645 -4.5729 0.7775 H 0 0 0 0 0 0 -4.8507 -4.3149 0.5063 H 0 0 0 0 0 0 -4.6549 -4.3387 -1.2466 H 0 0 0 0 0 0 -4.2539 -5.7641 -0.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 29 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 9 30 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 34 1 0 0 0 17 18 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 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00457579 > 17.2134 > 0.000128583 > 1 > 9_S_8_4_30 > 9_S_8_4_30 > ZINC00457579-347 $$$$ ZINC00457738 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.4120 4.2965 -0.1533 C 0 0 0 0 0 0 0.9271 3.7436 0.3218 C 0 0 0 0 0 0 1.7794 4.5308 0.7291 O 0 0 0 0 0 0 1.1301 2.2665 0.2650 C 0 0 0 0 0 0 2.3672 1.7246 0.6786 C 0 0 0 0 0 0 2.5968 0.3356 0.6391 C 0 0 0 0 0 0 1.5882 -0.5422 0.1764 C 0 0 0 0 0 0 0.3477 -0.0044 -0.2258 C 0 0 0 0 0 0 0.1197 1.3853 -0.1866 C 0 0 0 0 0 0 1.7353 -1.9549 0.1250 N 0 0 0 0 0 0 2.8555 -2.6968 0.1568 C 0 0 0 0 0 0 4.0001 -2.2507 0.1275 O 0 0 0 0 0 0 2.6245 -4.1784 0.1145 C 0 0 0 0 0 0 3.5291 -5.0071 -0.5836 C 0 0 0 0 0 0 3.3459 -6.4118 -0.6312 C 0 0 0 0 0 0 2.2445 -6.9817 0.0513 C 0 0 0 0 0 0 1.3442 -6.1567 0.7591 C 0 0 0 0 0 0 1.5368 -4.7648 0.7974 C 0 0 0 0 0 0 -0.0002 -6.8412 1.5996 Cl 0 0 0 0 0 0 2.0262 -8.3357 0.0165 O 0 0 0 0 0 0 2.8929 -9.0751 0.8620 C 0 0 0 0 0 0 4.1832 -7.2673 -1.3176 O 0 0 0 0 0 0 5.2997 -6.7182 -2.0020 C 0 0 0 0 0 0 -1.2237 3.9029 0.4575 H 0 0 0 0 0 0 -0.4172 5.3834 -0.0721 H 0 0 0 0 0 0 -0.5849 4.0296 -1.1953 H 0 0 0 0 0 0 3.1537 2.3772 1.0330 H 0 0 0 0 0 0 3.5553 -0.0307 0.9763 H 0 0 0 0 0 0 -0.4426 -0.6526 -0.5761 H 0 0 0 0 0 0 -0.8420 1.7563 -0.5085 H 0 0 0 0 0 0 0.8863 -2.4834 0.0125 H 0 0 0 0 0 0 4.3615 -4.5342 -1.0842 H 0 0 0 0 0 0 0.8472 -4.1607 1.3686 H 0 0 0 0 0 0 3.9304 -9.0182 0.5319 H 0 0 0 0 0 0 2.8351 -8.7206 1.8922 H 0 0 0 0 0 0 2.5992 -10.1246 0.8535 H 0 0 0 0 0 0 5.8565 -7.5222 -2.4831 H 0 0 0 0 0 0 4.9874 -6.0223 -2.7817 H 0 0 0 0 0 0 5.9798 -6.2123 -1.3152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00457738 > 19.487 > 6.90875e-05 > 1 > ZINC00457738-348 $$$$ ZINC00461821 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5488 3.5065 -0.4858 C 0 0 0 0 0 0 -1.2000 2.9661 -0.0391 C 0 0 0 0 0 0 -0.1154 3.8590 0.0968 C 0 0 0 0 0 0 1.1470 3.3922 0.5053 C 0 0 0 0 0 0 1.3317 2.0274 0.7848 C 0 0 0 0 0 0 0.2565 1.1287 0.6535 C 0 0 0 0 0 0 -1.0164 1.5865 0.2316 C 0 0 0 0 0 0 -2.1400 0.7238 0.1058 N 0 0 0 0 0 0 -2.1802 -0.6112 -0.0382 C 0 0 0 0 0 0 -1.1998 -1.3367 -0.1856 O 0 0 0 0 0 0 -3.5644 -1.1867 -0.1206 C 0 0 0 0 0 0 -4.6157 -0.6858 0.6762 C 0 0 0 0 0 0 -5.9017 -1.2519 0.5932 C 0 0 0 0 0 0 -6.1657 -2.3405 -0.2780 C 0 0 0 0 0 0 -5.1019 -2.8639 -1.0618 C 0 0 0 0 0 0 -3.8181 -2.2797 -0.9741 C 0 0 0 0 0 0 -5.2978 -4.0063 -1.9764 N 0 3 0 0 0 0 -4.6985 -3.9806 -3.0477 O 0 0 0 0 0 0 -6.0089 -4.9389 -1.6166 O 0 5 0 0 0 0 -7.4217 -2.8977 -0.4113 O 0 0 0 0 0 0 -8.4588 -2.4759 0.4625 C 0 0 0 0 0 0 2.4631 4.4943 0.6686 Cl 0 0 0 0 0 0 -2.8847 2.9979 -1.3902 H 0 0 0 0 0 0 -3.2960 3.3660 0.2955 H 0 0 0 0 0 0 -2.4958 4.5729 -0.7076 H 0 0 0 0 0 0 -0.2413 4.9114 -0.1119 H 0 0 0 0 0 0 2.2994 1.6688 1.1031 H 0 0 0 0 0 0 0.4336 0.0900 0.8897 H 0 0 0 0 0 0 -3.0372 1.1762 0.0658 H 0 0 0 0 0 0 -4.4450 0.1275 1.3673 H 0 0 0 0 0 0 -6.6754 -0.8275 1.2146 H 0 0 0 0 0 0 -3.0128 -2.6855 -1.5718 H 0 0 0 0 0 0 -8.7151 -1.4281 0.3012 H 0 0 0 0 0 0 -9.3539 -3.0662 0.2659 H 0 0 0 0 0 0 -8.1884 -2.6282 1.5083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00461821 > 25.2061 > 7.12421e-05 > 1 > ZINC00461821-349 $$$$ ZINC00462543 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1330 1.2467 -0.0422 C 0 0 0 0 0 0 -0.7506 1.5798 1.1913 O 0 0 0 0 0 0 -0.1307 1.1971 2.3631 C 0 0 0 0 0 0 1.0945 0.4865 2.4053 C 0 0 0 0 0 0 1.6712 0.1273 3.6365 C 0 0 0 0 0 0 1.0337 0.4699 4.8457 C 0 0 0 0 0 0 -0.1822 1.1807 4.8093 C 0 0 0 0 0 0 -0.7731 1.5470 3.5737 C 0 0 0 0 0 0 -1.9618 2.2403 3.4726 O 0 0 0 0 0 0 -2.6418 2.6010 4.6649 C 0 0 0 0 0 0 1.6512 0.0946 6.1851 C 0 0 2 0 0 0 0.8953 0.1988 6.9651 H 0 0 0 0 0 0 2.8630 0.9515 6.5336 C 0 0 0 0 0 0 3.9291 -0.0937 6.6059 C 0 0 0 0 0 0 3.4961 -1.2858 6.3927 N 0 0 0 0 0 0 2.1498 -1.2766 6.2342 N 0 0 2 0 0 0 5.3499 0.2618 6.8865 C 0 0 0 0 0 0 5.6872 1.6269 7.0391 C 0 0 0 0 0 0 7.0187 1.9962 7.3028 C 0 0 0 0 0 0 8.0181 1.0132 7.4160 C 0 0 0 0 0 0 7.6884 -0.3471 7.2666 C 0 0 0 0 0 0 6.3602 -0.7346 7.0028 C 0 0 0 0 0 0 6.1034 -2.0685 6.8728 O 0 0 0 0 0 0 7.3380 3.3029 7.4480 F 0 0 0 0 0 0 -0.0409 0.1666 -0.1634 H 0 0 0 0 0 0 0.8513 1.7080 -0.1329 H 0 0 0 0 0 0 -0.7471 1.6184 -0.8623 H 0 0 0 0 0 0 1.6157 0.2057 1.5036 H 0 0 0 0 0 0 2.6110 -0.4069 3.6493 H 0 0 0 0 0 0 -0.6501 1.4374 5.7465 H 0 0 0 0 0 0 -2.9245 1.7214 5.2446 H 0 0 0 0 0 0 -2.0372 3.2657 5.2832 H 0 0 0 0 0 0 -3.5574 3.1335 4.4078 H 0 0 0 0 0 0 3.0780 1.6954 5.7652 H 0 0 0 0 0 0 2.7386 1.4534 7.4934 H 0 0 0 0 0 0 1.7555 -1.9473 5.5798 H 0 0 0 0 0 0 4.9517 2.4116 6.9600 H 0 0 0 0 0 0 9.0378 1.3051 7.6186 H 0 0 0 0 0 0 8.4585 -1.0996 7.3559 H 0 0 0 0 0 0 5.1728 -2.1989 6.7048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 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 10 31 1 0 0 0 10 32 1 0 0 0 10 33 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 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC00462543 > 11_S_16_6_13_12 > 22.0951 > 9.68012e-05 > 1 > 11_S_16_6_13_12 > 16_R_15_11_36 > 11_S_16_6_13_12 > 16_R_15_11_36 > ZINC00462543-350 $$$$ ZINC00464794 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.5537 2.2211 2.1752 C 0 0 0 0 0 0 -3.6566 2.1590 0.6445 C 0 0 0 0 0 0 -2.5354 1.3226 -0.0008 C 0 0 1 0 0 0 -2.5589 0.3299 0.4525 H 0 0 0 0 0 0 -2.7255 1.1639 -1.5179 C 0 0 0 0 0 0 -2.5418 2.4282 -2.1372 O 0 0 0 0 0 0 -1.2359 1.9277 0.2388 N 0 0 0 0 0 0 -0.0555 1.2888 0.2367 C 0 0 0 0 0 0 1.1646 1.9644 0.0879 C 0 0 0 0 0 0 1.6413 3.2989 -0.0957 C 0 0 0 0 0 0 2.9492 3.3349 -0.1838 N 0 0 0 0 0 0 3.3803 2.0451 -0.0474 N 0 0 0 0 0 0 2.3185 1.1519 0.1186 C 0 0 0 0 0 0 2.3438 -0.1981 0.2697 N 0 0 0 0 0 0 1.1181 -0.6903 0.3990 C 0 0 0 0 0 0 -0.0440 -0.0460 0.3881 N 0 0 0 0 0 0 4.7754 1.7720 -0.1021 C 0 0 0 0 0 0 5.3393 0.7023 0.6320 C 0 0 0 0 0 0 6.7234 0.4453 0.5740 C 0 0 0 0 0 0 7.5598 1.2568 -0.2144 C 0 0 0 0 0 0 7.0118 2.3275 -0.9443 C 0 0 0 0 0 0 5.6278 2.5850 -0.8873 C 0 0 0 0 0 0 9.2534 0.9411 -0.2843 Cl 0 0 0 0 0 0 -4.3831 2.7870 2.5992 H 0 0 0 0 0 0 -3.5723 1.2220 2.6109 H 0 0 0 0 0 0 -2.6283 2.7034 2.4911 H 0 0 0 0 0 0 -3.6571 3.1706 0.2362 H 0 0 0 0 0 0 -4.6223 1.7278 0.3783 H 0 0 0 0 0 0 -2.0042 0.4515 -1.9223 H 0 0 0 0 0 0 -3.7193 0.7749 -1.7454 H 0 0 0 0 0 0 -2.6656 2.3252 -3.0690 H 0 0 0 0 0 0 -1.2041 2.8467 -0.1765 H 0 0 0 0 0 0 1.0729 4.2149 -0.1696 H 0 0 0 0 0 0 1.0560 -1.7611 0.5251 H 0 0 0 0 0 0 4.7185 0.0706 1.2499 H 0 0 0 0 0 0 7.1446 -0.3748 1.1364 H 0 0 0 0 0 0 7.6538 2.9522 -1.5475 H 0 0 0 0 0 0 5.2219 3.4109 -1.4533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00464794 > 3_S_7_5_2_4 > -98.5824 > 7.73466e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC00464794-351 $$$$ ZINC00465145 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.8329 2.0045 -0.7925 C 0 0 0 0 0 0 3.5423 2.2147 -0.0162 C 0 0 0 0 0 0 3.4457 3.3245 0.8493 C 0 0 0 0 0 0 2.2649 3.5615 1.5730 C 0 0 0 0 0 0 1.1724 2.6872 1.4385 C 0 0 0 0 0 0 1.2492 1.5689 0.5761 C 0 0 0 0 0 0 2.4422 1.3245 -0.1583 C 0 0 0 0 0 0 2.5261 0.1841 -1.0913 N 0 3 0 0 0 0 1.7887 0.2029 -2.0723 O 0 0 0 0 0 0 3.3628 -0.6835 -0.8644 O 0 5 0 0 0 0 0.0833 0.6269 0.4911 C 0 0 0 0 0 0 0.2523 -0.5849 0.5919 O 0 0 0 0 0 0 -1.0976 1.2324 0.2941 N 0 0 0 0 0 0 -2.4055 0.6905 0.1752 C 0 0 0 0 0 0 -2.6990 -0.6951 0.1403 C 0 0 0 0 0 0 -4.0300 -1.1328 0.0152 C 0 0 0 0 0 0 -5.0727 -0.1950 -0.0781 C 0 0 0 0 0 0 -4.7881 1.1830 -0.0483 C 0 0 0 0 0 0 -3.4513 1.6366 0.0775 C 0 0 0 0 0 0 -3.0918 2.9698 0.1141 O 0 0 0 0 0 0 -4.1167 3.9460 -0.0082 C 0 0 0 0 0 0 -4.3871 -2.8195 -0.0252 Cl 0 0 0 0 0 0 5.3544 1.1182 -0.4288 H 0 0 0 0 0 0 4.6294 1.8715 -1.8557 H 0 0 0 0 0 0 5.5068 2.8553 -0.6886 H 0 0 0 0 0 0 4.2798 4.0025 0.9635 H 0 0 0 0 0 0 2.2016 4.4102 2.2395 H 0 0 0 0 0 0 0.2798 2.8684 2.0212 H 0 0 0 0 0 0 -1.0675 2.2387 0.2270 H 0 0 0 0 0 0 -1.9264 -1.4456 0.2029 H 0 0 0 0 0 0 -6.0930 -0.5365 -0.1744 H 0 0 0 0 0 0 -5.6163 1.8702 -0.1239 H 0 0 0 0 0 0 -3.6725 4.9407 0.0259 H 0 0 0 0 0 0 -4.6444 3.8542 -0.9587 H 0 0 0 0 0 0 -4.8329 3.8777 0.8118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00465145 > 7.73774 > 0.000124104 > 1 > ZINC00465145-352 $$$$ ZINC00466436 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8578 11.4795 -0.8858 C 0 0 0 0 0 0 -3.8211 10.0325 -1.4051 C 0 0 0 0 0 0 -3.5052 8.9834 -0.3129 C 0 0 2 0 0 0 -2.6083 9.3288 0.2023 H 0 0 0 0 0 0 -3.1798 7.6007 -0.9110 C 0 0 0 0 0 0 -3.4586 7.3528 -2.0841 O 0 0 0 0 0 0 -2.5835 6.7318 -0.0816 N 0 0 0 0 0 0 -2.1716 5.4050 -0.3246 C 0 0 0 0 0 0 -1.6554 4.7334 0.7112 N 0 0 0 0 0 0 -1.3018 3.4501 0.3019 C 0 0 0 0 0 0 -0.7275 2.4413 1.1050 C 0 0 0 0 0 0 -0.4117 1.1743 0.5752 C 0 0 0 0 0 0 -0.6680 0.8936 -0.7804 C 0 0 0 0 0 0 -1.2398 1.8793 -1.6071 C 0 0 0 0 0 0 -1.5514 3.1414 -1.0683 C 0 0 0 0 0 0 -2.2632 4.5383 -1.8695 S 0 0 0 0 0 0 -4.8669 8.8923 0.9018 S 0 0 0 0 0 0 -4.0918 8.2951 2.4128 C 0 0 0 0 0 0 -2.8486 8.0436 2.4690 N 0 0 0 0 0 0 -2.3778 7.6099 3.7770 C 0 0 0 0 0 0 -3.5701 7.2283 4.6679 C 0 0 0 0 0 0 -4.9973 7.9906 3.9081 S 0 0 0 0 0 0 -4.6451 11.6216 -0.1450 H 0 0 0 0 0 0 -2.9099 11.7593 -0.4256 H 0 0 0 0 0 0 -4.0479 12.1771 -1.7018 H 0 0 0 0 0 0 -3.0712 9.9723 -2.1957 H 0 0 0 0 0 0 -4.7735 9.7904 -1.8793 H 0 0 0 0 0 0 -2.4565 7.0661 0.8709 H 0 0 0 0 0 0 -0.5312 2.6576 2.1432 H 0 0 0 0 0 0 0.0277 0.4174 1.2099 H 0 0 0 0 0 0 -0.4251 -0.0799 -1.1859 H 0 0 0 0 0 0 -1.4416 1.6771 -2.6490 H 0 0 0 0 0 0 -1.8098 8.4180 4.2407 H 0 0 0 0 0 0 -1.6942 6.7654 3.6754 H 0 0 0 0 0 0 -3.4432 7.5577 5.6992 H 0 0 0 0 0 0 -3.7147 6.1475 4.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00466436 > 3_R_17_5_2_4 > -16.5795 > 0.000144244 > 1 > 3_R_17_5_2_4 > 3_R_17_5_2_4 > ZINC00466436-353 $$$$ ZINC00466791 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.4553 -4.4449 1.1268 C 0 0 0 0 0 0 -5.2834 -3.6550 0.9856 O 0 0 0 0 0 0 -5.4031 -2.4005 0.4267 C 0 0 0 0 0 0 -4.2184 -1.6500 0.3050 C 0 0 0 0 0 0 -4.2243 -0.3579 -0.2586 C 0 0 0 0 0 0 -5.4539 0.1934 -0.6900 C 0 0 0 0 0 0 -6.6548 -0.5346 -0.5793 C 0 0 0 0 0 0 -6.6232 -1.8367 -0.0211 C 0 0 0 0 0 0 -7.7990 0.0890 -1.0294 O 0 0 0 0 0 0 -9.0318 -0.6095 -0.9397 C 0 0 0 0 0 0 -2.9784 0.3274 -0.3259 N 0 0 0 0 0 0 -2.6353 1.4067 -1.0496 C 0 0 0 0 0 0 -3.3736 2.0179 -1.8160 O 0 0 0 0 0 0 -1.2121 1.8474 -0.8677 C 0 0 0 0 0 0 -0.1673 0.9026 -1.0061 C 0 0 0 0 0 0 1.1784 1.3063 -0.9126 C 0 0 0 0 0 0 1.4927 2.6587 -0.6908 C 0 0 0 0 0 0 0.4625 3.6050 -0.5541 C 0 0 0 0 0 0 -0.8918 3.2127 -0.6312 C 0 0 0 0 0 0 -1.9301 4.2366 -0.4292 N 0 3 0 0 0 0 -1.8338 5.2720 -1.0782 O 0 0 0 0 0 0 -2.7733 4.0329 0.4383 O 0 5 0 0 0 0 3.1403 3.1542 -0.5828 Cl 0 0 0 0 0 0 -6.1925 -5.4001 1.5812 H 0 0 0 0 0 0 -7.1862 -3.9616 1.7765 H 0 0 0 0 0 0 -6.9132 -4.6557 0.1594 H 0 0 0 0 0 0 -3.2952 -2.0913 0.6508 H 0 0 0 0 0 0 -5.5103 1.1882 -1.1062 H 0 0 0 0 0 0 -7.5364 -2.4007 0.0671 H 0 0 0 0 0 0 -9.8294 0.0180 -1.3371 H 0 0 0 0 0 0 -9.0129 -1.5288 -1.5266 H 0 0 0 0 0 0 -9.2826 -0.8443 0.0956 H 0 0 0 0 0 0 -2.2347 -0.0626 0.2291 H 0 0 0 0 0 0 -0.3906 -0.1344 -1.2152 H 0 0 0 0 0 0 1.9734 0.5828 -1.0262 H 0 0 0 0 0 0 0.7076 4.6427 -0.3778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00466791 > 9.23958 > 3.60205e-05 > 1 > ZINC00466791-354 $$$$ ZINC00467089 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1111 2.2590 -9.8075 C 0 0 0 0 0 0 -0.2124 1.4273 -8.9153 C 0 0 0 0 0 0 0.9968 0.9079 -9.4186 C 0 0 0 0 0 0 1.8339 0.1379 -8.5878 C 0 0 0 0 0 0 1.4556 -0.1122 -7.2531 C 0 0 0 0 0 0 0.2510 0.4018 -6.7338 C 0 0 0 0 0 0 -0.5828 1.1775 -7.5777 C 0 0 0 0 0 0 -0.0336 0.1074 -5.4189 O 0 0 0 0 0 0 -1.2466 0.6124 -4.8619 C 0 0 0 0 0 0 -1.3702 0.1729 -3.4007 C 0 0 0 0 0 0 -2.3563 0.5149 -2.7510 O 0 0 0 0 0 0 -0.3638 -0.5749 -2.9236 N 0 0 0 0 0 0 -0.1523 -1.1451 -1.6420 C 0 0 0 0 0 0 -1.0371 -1.0179 -0.5438 C 0 0 0 0 0 0 -0.7258 -1.6280 0.6868 C 0 0 0 0 0 0 0.4645 -2.3655 0.8295 C 0 0 0 0 0 0 1.3483 -2.4957 -0.2584 C 0 0 0 0 0 0 1.0391 -1.8863 -1.4904 C 0 0 0 0 0 0 1.8930 -2.0088 -2.5509 O 0 0 0 0 0 0 -1.8026 -1.4738 2.0250 Cl 0 0 0 0 0 0 3.1322 -0.4244 -9.1287 C 0 0 0 0 0 0 -2.1614 2.0814 -9.5742 H 0 0 0 0 0 0 -0.9019 3.3198 -9.6677 H 0 0 0 0 0 0 -0.9555 2.0139 -10.8586 H 0 0 0 0 0 0 1.2829 1.1002 -10.4430 H 0 0 0 0 0 0 2.0931 -0.7050 -6.6136 H 0 0 0 0 0 0 -1.5130 1.5917 -7.2204 H 0 0 0 0 0 0 -2.1098 0.2336 -5.4112 H 0 0 0 0 0 0 -1.2622 1.7027 -4.8977 H 0 0 0 0 0 0 0.3753 -0.7690 -3.5888 H 0 0 0 0 0 0 -1.9579 -0.4606 -0.6164 H 0 0 0 0 0 0 0.6965 -2.8306 1.7764 H 0 0 0 0 0 0 2.2577 -3.0644 -0.1342 H 0 0 0 0 0 0 2.6634 -2.5212 -2.3591 H 0 0 0 0 0 0 2.9610 -1.4059 -9.5714 H 0 0 0 0 0 0 3.5510 0.2299 -9.8938 H 0 0 0 0 0 0 3.8725 -0.5292 -8.3351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 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 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 30 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 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00467089 > -10.0389 > 0.000127871 > 1 > ZINC00467089-355 $$$$ ZINC00467330 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4574 1.3199 -0.3494 C 0 0 0 0 0 0 -1.0933 1.7586 0.8421 O 0 0 0 0 0 0 -2.3345 1.2429 1.1439 C 0 0 0 0 0 0 -3.0532 0.3519 0.3108 C 0 0 0 0 0 0 -4.3238 -0.1198 0.6941 C 0 0 0 0 0 0 -4.9071 0.2885 1.9177 C 0 0 0 0 0 0 -4.1827 1.1705 2.7511 C 0 0 0 0 0 0 -2.9118 1.6437 2.3630 C 0 0 0 0 0 0 -4.7546 1.6116 3.9730 N 0 0 0 0 0 0 -5.4438 2.7890 4.1965 C 0 0 0 0 0 0 -5.9132 2.8986 5.3898 N 0 0 0 0 0 0 -5.5069 1.7308 5.9430 N 0 0 0 0 0 0 -5.7303 1.5053 6.9014 H 0 0 0 0 0 0 -4.8044 0.9174 5.1293 C 0 0 0 0 0 0 -4.1574 -0.5597 5.5404 S 0 0 0 0 0 0 -5.5807 3.8110 3.0708 C 0 0 0 0 0 0 -6.4821 3.3522 1.9309 C 0 0 0 0 0 0 -5.9728 3.2698 0.6163 C 0 0 0 0 0 0 -6.8013 2.8477 -0.4412 C 0 0 0 0 0 0 -8.1462 2.5135 -0.1931 C 0 0 0 0 0 0 -8.6623 2.6016 1.1139 C 0 0 0 0 0 0 -7.8344 3.0224 2.1724 C 0 0 0 0 0 0 -6.1553 -0.1118 2.3471 O 0 0 0 0 0 0 -6.9745 -0.8367 1.4444 C 0 0 0 0 0 0 -0.3036 0.2399 -0.3451 H 0 0 0 0 0 0 0.5221 1.7914 -0.4287 H 0 0 0 0 0 0 -1.0308 1.6009 -1.2337 H 0 0 0 0 0 0 -2.6527 0.0139 -0.6323 H 0 0 0 0 0 0 -4.8351 -0.7959 0.0275 H 0 0 0 0 0 0 -2.3670 2.3183 3.0065 H 0 0 0 0 0 0 -5.9850 4.7369 3.4803 H 0 0 0 0 0 0 -4.5887 4.0563 2.6915 H 0 0 0 0 0 0 -4.9404 3.5169 0.4132 H 0 0 0 0 0 0 -6.4035 2.7803 -1.4432 H 0 0 0 0 0 0 -8.7821 2.1909 -1.0047 H 0 0 0 0 0 0 -9.6943 2.3463 1.3059 H 0 0 0 0 0 0 -8.2419 3.0850 3.1716 H 0 0 0 0 0 0 -7.1269 -0.2877 0.5143 H 0 0 0 0 0 0 -6.5505 -1.8168 1.2232 H 0 0 0 0 0 0 -7.9531 -0.9945 1.8972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 14 1 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 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00467330 > 42.5423 > 6.56481e-05 > 1 > ZINC00467330-356 $$$$ ZINC00468037 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.0314 -3.0419 -0.9635 C 0 0 0 0 0 0 -6.9369 -2.1084 -0.3919 O 0 0 0 0 0 0 -6.5128 -0.8063 -0.2248 C 0 0 0 0 0 0 -5.1733 -0.3866 -0.4100 C 0 0 0 0 0 0 -4.8097 0.9703 -0.2461 C 0 0 0 0 0 0 -5.7691 1.9169 0.1720 C 0 0 0 0 0 0 -7.1061 1.4958 0.3666 C 0 0 0 0 0 0 -7.4726 0.1521 0.1649 C 0 0 0 0 0 0 -9.1179 -0.3108 0.4142 Cl 0 0 0 0 0 0 -5.3301 3.2107 0.3744 O 0 0 0 0 0 0 -6.2936 4.2017 0.7035 C 0 0 0 0 0 0 -3.4735 1.4367 -0.3890 N 0 0 0 0 0 0 -2.5521 1.1780 -1.3570 C 0 0 0 0 0 0 -2.7961 0.2343 -2.7208 S 0 0 0 0 0 0 -1.4057 1.8280 -1.0182 N 0 0 0 0 0 0 -0.1623 1.9043 -1.6947 C 0 0 0 0 0 0 -0.1016 2.2964 -3.0501 C 0 0 0 0 0 0 1.1474 2.4190 -3.6808 C 0 0 0 0 0 0 2.3065 2.1783 -2.9275 C 0 0 0 0 0 0 2.1598 1.8307 -1.5762 C 0 0 0 0 0 0 0.9604 1.7170 -0.9717 N 0 0 0 0 0 0 -5.6612 -2.7012 -1.9319 H 0 0 0 0 0 0 -5.1867 -3.2339 -0.3009 H 0 0 0 0 0 0 -6.5455 -3.9896 -1.1230 H 0 0 0 0 0 0 -4.4089 -1.0984 -0.6776 H 0 0 0 0 0 0 -7.8772 2.1825 0.6775 H 0 0 0 0 0 0 -5.8003 5.1702 0.7863 H 0 0 0 0 0 0 -7.0587 4.2876 -0.0695 H 0 0 0 0 0 0 -6.7698 3.9924 1.6624 H 0 0 0 0 0 0 -3.2712 2.2111 0.2242 H 0 0 0 0 0 0 -1.3506 2.1672 -0.0737 H 0 0 0 0 0 0 -1.0036 2.4871 -3.6136 H 0 0 0 0 0 0 1.2131 2.6979 -4.7222 H 0 0 0 0 0 0 3.2871 2.2612 -3.3722 H 0 0 0 0 0 0 3.0278 1.6484 -0.9598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC00468037 > -14.3317 > 0.000136751 > 1 > ZINC00468037-357 $$$$ ZINC00468531 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.2225 7.8938 -0.2759 C 0 0 0 0 0 0 8.5221 7.7243 -1.6541 O 0 0 0 0 0 0 7.5249 7.2595 -2.4864 C 0 0 0 0 0 0 6.2864 6.7541 -2.0221 C 0 0 0 0 0 0 5.2961 6.3145 -2.9312 C 0 0 0 0 0 0 5.5569 6.3129 -4.3181 C 0 0 0 0 0 0 6.7985 6.8089 -4.7820 C 0 0 0 0 0 0 7.7668 7.2809 -3.8765 C 0 0 0 0 0 0 9.2660 7.8772 -4.4932 Cl 0 0 0 0 0 0 4.5696 5.8110 -5.1436 O 0 0 0 0 0 0 4.7656 5.8914 -6.5486 C 0 0 0 0 0 0 4.0481 5.7706 -2.5189 N 0 0 0 0 0 0 3.1823 6.1922 -1.5600 C 0 0 0 0 0 0 3.3297 7.5458 -0.5882 S 0 0 0 0 0 0 2.1265 5.3408 -1.5358 N 0 0 0 0 0 0 0.9572 5.4862 -0.6699 C 0 0 0 0 0 0 0.0401 4.2784 -0.7369 C 0 0 0 0 0 0 0.5025 2.9926 -0.3976 C 0 0 0 0 0 0 -0.3933 1.9130 -0.4662 C 0 0 0 0 0 0 -1.7188 2.1633 -0.8601 C 0 0 0 0 0 0 -2.1717 3.3912 -1.1761 N 0 0 0 0 0 0 -1.3117 4.4247 -1.1069 C 0 0 0 0 0 0 9.0707 8.3648 0.2207 H 0 0 0 0 0 0 7.3553 8.5397 -0.1297 H 0 0 0 0 0 0 8.0461 6.9354 0.2137 H 0 0 0 0 0 0 6.0836 6.6939 -0.9651 H 0 0 0 0 0 0 7.0416 6.8358 -5.8322 H 0 0 0 0 0 0 4.9031 6.9234 -6.8747 H 0 0 0 0 0 0 5.6211 5.2942 -6.8670 H 0 0 0 0 0 0 3.8846 5.5009 -7.0581 H 0 0 0 0 0 0 3.6977 5.0831 -3.1671 H 0 0 0 0 0 0 2.1162 4.5602 -2.1715 H 0 0 0 0 0 0 0.4086 6.3872 -0.9509 H 0 0 0 0 0 0 1.2725 5.6157 0.3671 H 0 0 0 0 0 0 1.5263 2.8359 -0.0899 H 0 0 0 0 0 0 -0.0774 0.9112 -0.2157 H 0 0 0 0 0 0 -2.4342 1.3565 -0.9218 H 0 0 0 0 0 0 -1.7127 5.3945 -1.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC00468531 > -21.0027 > 6.13783e-05 > 1 > ZINC00468531-358 $$$$ ZINC00469435 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2434 1.5390 -6.3251 C 0 0 0 0 0 0 -2.4534 1.0095 -4.9049 C 0 0 0 0 0 0 -3.1973 0.0298 -4.7971 O 0 0 0 0 0 0 -1.7306 1.6346 -3.7411 C 0 0 0 0 0 0 -1.4063 0.9182 -2.6110 C 0 0 0 0 0 0 -1.6952 -0.4322 -2.5079 N 0 0 0 0 0 0 -0.7789 1.4906 -1.5110 N 0 0 0 0 0 0 0.4623 0.9574 -0.9555 C 0 0 0 0 0 0 0.2699 0.4828 0.4973 C 0 0 0 0 0 0 -0.3210 1.5293 1.3371 N 0 0 0 0 0 0 -1.5697 2.0593 0.7808 C 0 0 0 0 0 0 -1.3928 2.5257 -0.6796 C 0 0 0 0 0 0 0.3152 2.1017 2.3870 C 0 0 0 0 0 0 -0.4244 2.5777 3.4941 C 0 0 0 0 0 0 0.2260 3.1753 4.5915 C 0 0 0 0 0 0 1.6272 3.3061 4.5938 C 0 0 0 0 0 0 2.3748 2.8381 3.4977 C 0 0 0 0 0 0 1.7230 2.2393 2.4023 C 0 0 0 0 0 0 4.0922 3.0013 3.4957 Cl 0 0 0 0 0 0 -1.3818 3.0869 -3.9017 C 0 0 0 0 0 0 -0.3161 3.5855 -3.5361 O 0 0 0 0 0 0 -2.4155 4.0494 -4.4870 C 0 0 0 0 0 0 -1.2473 1.9651 -6.4443 H 0 0 0 0 0 0 -2.3459 0.7230 -7.0406 H 0 0 0 0 0 0 -2.9896 2.2948 -6.5666 H 0 0 0 0 0 0 -1.7206 -0.8737 -1.6012 H 0 0 0 0 0 0 -2.3407 -0.8301 -3.1876 H 0 0 0 0 0 0 0.8296 0.1378 -1.5745 H 0 0 0 0 0 0 1.2218 1.7392 -0.9961 H 0 0 0 0 0 0 -0.4025 -0.3756 0.5054 H 0 0 0 0 0 0 1.2127 0.1191 0.9057 H 0 0 0 0 0 0 -1.9482 2.8945 1.3700 H 0 0 0 0 0 0 -2.3292 1.2778 0.8256 H 0 0 0 0 0 0 -0.7593 3.4134 -0.7112 H 0 0 0 0 0 0 -2.3597 2.8161 -1.0912 H 0 0 0 0 0 0 -1.4987 2.4713 3.5206 H 0 0 0 0 0 0 -0.3510 3.5296 5.4329 H 0 0 0 0 0 0 2.1302 3.7640 5.4331 H 0 0 0 0 0 0 2.3205 1.9073 1.5675 H 0 0 0 0 0 0 -3.4228 3.6399 -4.4140 H 0 0 0 0 0 0 -2.3918 4.9906 -3.9379 H 0 0 0 0 0 0 -2.1890 4.2607 -5.5314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00469435 > 85.6555 > 0.000136215 > 1 > ZINC00469435-359 $$$$ ZINC00469713 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.6965 3.5595 1.9718 C 0 0 0 0 0 0 7.4640 2.9197 0.5951 C 0 0 0 0 0 0 8.2829 1.6321 0.4215 C 0 0 0 0 0 0 5.9834 2.6770 0.3369 C 0 0 0 0 0 0 5.3315 3.3346 -0.7273 C 0 0 0 0 0 0 3.9616 3.1146 -0.9719 C 0 0 0 0 0 0 3.2219 2.2289 -0.1506 C 0 0 0 0 0 0 3.8784 1.5742 0.9117 C 0 0 0 0 0 0 5.2464 1.7946 1.1551 C 0 0 0 0 0 0 2.8412 0.3060 2.0959 Br 0 0 0 0 0 0 1.8828 1.9542 -0.3156 O 0 0 0 0 0 0 1.1756 2.5922 -1.3762 C 0 0 0 0 0 0 -0.2838 2.1310 -1.3549 C 0 0 0 0 0 0 -1.0643 2.5708 -2.1968 O 0 0 0 0 0 0 -0.5973 1.2548 -0.3842 N 0 0 0 0 0 0 -1.8264 0.6210 -0.0611 C 0 0 0 0 0 0 -3.0382 0.8130 -0.7582 C 0 0 0 0 0 0 -4.1852 0.1219 -0.3327 C 0 0 0 0 0 0 -4.1903 -0.7229 0.7154 N 0 0 0 0 0 0 -3.0360 -0.9072 1.3812 C 0 0 0 0 0 0 -1.8350 -0.2630 1.0346 C 0 0 0 0 0 0 7.1454 4.4959 2.0650 H 0 0 0 0 0 0 7.3767 2.9046 2.7826 H 0 0 0 0 0 0 8.7521 3.7839 2.1272 H 0 0 0 0 0 0 7.8207 3.6299 -0.1528 H 0 0 0 0 0 0 8.1442 1.2129 -0.5757 H 0 0 0 0 0 0 9.3484 1.8240 0.5508 H 0 0 0 0 0 0 7.9962 0.8684 1.1448 H 0 0 0 0 0 0 5.8794 4.0141 -1.3648 H 0 0 0 0 0 0 3.5029 3.6383 -1.7965 H 0 0 0 0 0 0 5.7241 1.2801 1.9753 H 0 0 0 0 0 0 1.6104 2.3329 -2.3426 H 0 0 0 0 0 0 1.2015 3.6768 -1.2616 H 0 0 0 0 0 0 0.1937 1.0245 0.2013 H 0 0 0 0 0 0 -3.1160 1.4735 -1.6086 H 0 0 0 0 0 0 -5.1248 0.2514 -0.8492 H 0 0 0 0 0 0 -3.0688 -1.5899 2.2175 H 0 0 0 0 0 0 -0.9436 -0.4571 1.6131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00469713 > -25.1415 > 8.17013e-05 > 1 > ZINC00469713-360 $$$$ ZINC00470268 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.7436 0.9271 -11.0832 C 0 0 0 0 0 0 0.4619 0.6790 -9.6123 C 0 0 0 0 0 0 -0.7595 1.1127 -9.0580 C 0 0 0 0 0 0 -1.0458 0.8953 -7.6972 C 0 0 0 0 0 0 -0.1079 0.2365 -6.8661 C 0 0 0 0 0 0 1.1103 -0.1941 -7.4263 C 0 0 0 0 0 0 1.4047 0.0200 -8.7894 C 0 0 0 0 0 0 2.7309 -0.4616 -9.3500 C 0 0 0 0 0 0 -0.3016 -0.0191 -5.5268 O 0 0 0 0 0 0 -1.5265 0.4052 -4.9298 C 0 0 0 0 0 0 -1.5400 0.0271 -3.4463 C 0 0 0 0 0 0 -2.5202 0.3129 -2.7616 O 0 0 0 0 0 0 -0.4492 -0.6068 -2.9902 N 0 0 0 0 0 0 -0.1263 -1.0944 -1.6978 C 0 0 0 0 0 0 -0.9653 -0.9923 -0.5616 C 0 0 0 0 0 0 -0.5420 -1.5133 0.6764 C 0 0 0 0 0 0 0.7150 -2.1366 0.7890 C 0 0 0 0 0 0 1.5537 -2.2413 -0.3367 C 0 0 0 0 0 0 1.1324 -1.7209 -1.5764 C 0 0 0 0 0 0 1.9420 -1.8192 -2.6735 O 0 0 0 0 0 0 -1.5628 -1.3896 2.0609 Cl 0 0 0 0 0 0 0.8990 -0.0165 -11.6066 H 0 0 0 0 0 0 -0.0856 1.4443 -11.5664 H 0 0 0 0 0 0 1.6357 1.5421 -11.2026 H 0 0 0 0 0 0 -1.4887 1.6173 -9.6750 H 0 0 0 0 0 0 -1.9936 1.2451 -7.3182 H 0 0 0 0 0 0 1.8256 -0.6967 -6.7919 H 0 0 0 0 0 0 2.5673 -1.1824 -10.1512 H 0 0 0 0 0 0 3.3041 0.3763 -9.7472 H 0 0 0 0 0 0 3.3355 -0.9462 -8.5831 H 0 0 0 0 0 0 -2.3780 -0.0727 -5.4163 H 0 0 0 0 0 0 -1.6407 1.4871 -5.0121 H 0 0 0 0 0 0 0.2715 -0.7676 -3.6839 H 0 0 0 0 0 0 -1.9346 -0.5215 -0.6104 H 0 0 0 0 0 0 1.0328 -2.5338 1.7418 H 0 0 0 0 0 0 2.5151 -2.7220 -0.2354 H 0 0 0 0 0 0 2.7636 -2.2525 -2.4998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 M END > ZINC00470268 > -12.652 > 6.19458e-05 > 1 > ZINC00470268-361 $$$$ ZINC00470843 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.1606 5.1332 1.8123 C 0 0 0 0 0 0 -3.2666 6.0501 1.0026 C 0 0 0 0 0 0 -3.8219 7.1288 0.2848 C 0 0 0 0 0 0 -2.9878 7.9779 -0.4667 C 0 0 0 0 0 0 -1.5997 7.7475 -0.5097 C 0 0 0 0 0 0 -1.0377 6.6628 0.1975 C 0 0 0 0 0 0 -1.8757 5.8221 0.9594 C 0 0 0 0 0 0 0.2807 6.4087 0.1540 N 0 0 0 0 0 0 1.3399 6.5281 -1.1993 S 0 0 0 0 0 0 1.5256 7.9687 -1.4304 O 0 0 0 0 0 0 2.4821 5.6627 -0.8766 O 0 0 0 0 0 0 0.3998 5.8180 -2.5576 C 0 0 0 0 0 0 0.0983 6.6540 -3.6502 C 0 0 0 0 0 0 -0.6459 6.1606 -4.7366 C 0 0 0 0 0 0 -1.1011 4.8194 -4.7390 C 0 0 0 0 0 0 -0.7966 3.9877 -3.6351 C 0 0 0 0 0 0 -0.0467 4.4758 -2.5400 C 0 0 0 0 0 0 0.2846 3.4256 -1.2001 Cl 0 0 0 0 0 0 -1.3627 2.3516 -3.6354 Cl 0 0 0 0 0 0 -1.8372 4.2685 -5.7675 O 0 0 0 0 0 0 -2.1505 5.0778 -6.8918 C 0 0 0 0 0 0 -4.4293 4.2545 1.2253 H 0 0 0 0 0 0 -3.6547 4.7992 2.7188 H 0 0 0 0 0 0 -5.0786 5.6413 2.1092 H 0 0 0 0 0 0 -4.8868 7.3127 0.3114 H 0 0 0 0 0 0 -3.4121 8.8115 -1.0071 H 0 0 0 0 0 0 -0.9734 8.4186 -1.0797 H 0 0 0 0 0 0 -1.4584 4.9875 1.5049 H 0 0 0 0 0 0 0.6179 5.7344 0.8224 H 0 0 0 0 0 0 0.4417 7.6787 -3.6518 H 0 0 0 0 0 0 -0.8547 6.8332 -5.5549 H 0 0 0 0 0 0 -2.7270 4.4906 -7.6066 H 0 0 0 0 0 0 -2.7580 5.9382 -6.6079 H 0 0 0 0 0 0 -1.2490 5.4217 -7.4006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00470843 > -1.52936 > 9.60038e-05 > 1 > ZINC00470843-362 $$$$ ZINC00473679 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.1762 -9.6826 -0.2159 C 0 0 0 0 0 0 0.0029 -8.7243 -0.2394 C 0 0 0 0 0 0 -1.3149 -9.2155 -0.1810 C 0 0 0 0 0 0 -2.4035 -8.3239 -0.1990 C 0 0 0 0 0 0 -2.1866 -6.9258 -0.2756 C 0 0 0 0 0 0 -0.8630 -6.4351 -0.3345 C 0 0 0 0 0 0 0.2291 -7.3360 -0.3136 C 0 0 0 0 0 0 -0.7386 -5.0233 -0.4074 N 0 0 0 0 0 0 0.3492 -4.2399 -0.4627 C 0 0 0 0 0 0 1.5074 -4.6367 -0.5673 O 0 0 0 0 0 0 0.0560 -2.7666 -0.4880 C 0 0 0 0 0 0 0.8947 -1.8965 -1.2152 C 0 0 0 0 0 0 0.6397 -0.5115 -1.2319 C 0 0 0 0 0 0 -0.4531 0.0325 -0.5204 C 0 0 0 0 0 0 -1.2796 -0.8372 0.2366 C 0 0 0 0 0 0 -1.0209 -2.2229 0.2486 C 0 0 0 0 0 0 -2.5956 -0.2609 1.1992 Cl 0 0 0 0 0 0 -0.6888 1.4851 -0.5812 N 0 3 0 0 0 0 0.2914 2.2187 -0.5000 O 0 0 0 0 0 0 -1.8320 1.8872 -0.7669 O 0 5 0 0 0 0 -3.2014 -5.9880 -0.2943 O 0 0 0 0 0 0 -4.5434 -6.4509 -0.2414 C 0 0 0 0 0 0 1.5386 -9.8086 0.8045 H 0 0 0 0 0 0 0.8924 -10.6614 -0.6037 H 0 0 0 0 0 0 1.9969 -9.3051 -0.8269 H 0 0 0 0 0 0 -1.4975 -10.2789 -0.1206 H 0 0 0 0 0 0 -3.3971 -8.7414 -0.1517 H 0 0 0 0 0 0 1.2492 -6.9863 -0.3528 H 0 0 0 0 0 0 -1.6265 -4.5462 -0.4056 H 0 0 0 0 0 0 1.7385 -2.2948 -1.7635 H 0 0 0 0 0 0 1.2857 0.1446 -1.7980 H 0 0 0 0 0 0 -1.6528 -2.8609 0.8499 H 0 0 0 0 0 0 -4.7807 -7.0851 -1.0967 H 0 0 0 0 0 0 -4.7405 -6.9984 0.6814 H 0 0 0 0 0 0 -5.2202 -5.5970 -0.2676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00473679 > 11.0883 > 7.9398e-05 > 1 > ZINC00473679-363 $$$$ ZINC00475520 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.5667 3.0132 2.0714 C 0 0 0 0 0 0 1.4703 3.8859 1.4256 C 0 0 0 0 0 0 2.0673 5.2728 1.1177 C 0 0 0 0 0 0 0.3158 4.0627 2.4314 C 0 0 0 0 0 0 0.9376 3.2680 0.1019 C 0 0 0 0 0 0 0.6051 1.8076 0.1440 C 0 0 0 0 0 0 -0.5866 1.3501 0.5457 N 0 0 0 0 0 0 -0.6597 -0.0349 0.5164 N 0 0 0 0 0 0 0.4802 -0.5873 0.0859 C 0 0 0 0 0 0 1.7567 0.5526 -0.3060 S 0 0 0 0 0 0 0.6942 -1.9812 -0.0212 N 0 0 0 0 0 0 -0.1917 -2.9830 0.0866 C 0 0 0 0 0 0 -1.4106 -2.8530 0.1617 O 0 0 0 0 0 0 0.4123 -4.3535 -0.0203 C 0 0 0 0 0 0 -0.3016 -5.3863 -0.6681 C 0 0 0 0 0 0 0.2451 -6.6813 -0.7652 C 0 0 0 0 0 0 1.5074 -6.9552 -0.2049 C 0 0 0 0 0 0 2.2170 -5.9372 0.4591 C 0 0 0 0 0 0 1.6715 -4.6431 0.5564 C 0 0 0 0 0 0 3.7577 -6.2720 1.1566 Cl 0 0 0 0 0 0 3.3896 2.8286 1.3799 H 0 0 0 0 0 0 2.9865 3.4948 2.9555 H 0 0 0 0 0 0 2.1794 2.0458 2.3937 H 0 0 0 0 0 0 1.3267 5.9336 0.6651 H 0 0 0 0 0 0 2.4287 5.7628 2.0228 H 0 0 0 0 0 0 2.9095 5.2039 0.4281 H 0 0 0 0 0 0 -0.1293 3.1052 2.7054 H 0 0 0 0 0 0 0.6562 4.5349 3.3537 H 0 0 0 0 0 0 -0.4818 4.6839 2.0219 H 0 0 0 0 0 0 1.6824 3.3981 -0.6839 H 0 0 0 0 0 0 0.0556 3.8111 -0.2406 H 0 0 0 0 0 0 1.6404 -2.2630 -0.2068 H 0 0 0 0 0 0 -1.2763 -5.1823 -1.0918 H 0 0 0 0 0 0 -0.3068 -7.4645 -1.2650 H 0 0 0 0 0 0 1.9284 -7.9476 -0.2756 H 0 0 0 0 0 0 2.2252 -3.8863 1.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 M END > ZINC00475520 > -6.72065 > 0.000100488 > 1 > ZINC00475520-364 $$$$ ZINC00475806 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7301 0.4300 -1.3906 C 0 0 0 0 0 0 2.2765 0.8383 -1.5155 C 0 0 0 0 0 0 1.9364 2.1757 -1.7936 C 0 0 0 0 0 0 0.5859 2.5508 -1.9186 C 0 0 0 0 0 0 -0.4445 1.5906 -1.7643 C 0 0 0 0 0 0 -0.1006 0.2503 -1.4787 C 0 0 0 0 0 0 1.2596 -0.1241 -1.3621 C 0 0 0 0 0 0 -1.1910 -0.6479 -1.3478 N 0 0 0 0 0 0 -1.2260 -1.9169 -0.9139 C 0 0 0 0 0 0 -0.2557 -2.5768 -0.5522 O 0 0 0 0 0 0 -2.5967 -2.5243 -0.8934 C 0 0 0 0 0 0 -3.6579 -1.8154 -0.2819 C 0 0 0 0 0 0 -4.9377 -2.3894 -0.1801 C 0 0 0 0 0 0 -5.1693 -3.6826 -0.6806 C 0 0 0 0 0 0 -4.1199 -4.3968 -1.2900 C 0 0 0 0 0 0 -2.8321 -3.8273 -1.4120 C 0 0 0 0 0 0 -1.7825 -4.5974 -2.1042 N 0 3 0 0 0 0 -1.2118 -4.0661 -3.0514 O 0 0 0 0 0 0 -1.6084 -5.7578 -1.7486 O 0 5 0 0 0 0 -6.2177 -1.5104 0.5677 Cl 0 0 0 0 0 0 -1.7912 1.8797 -1.8752 O 0 0 0 0 0 0 -2.1677 3.2195 -2.1596 C 0 0 0 0 0 0 4.0991 0.0560 -2.3459 H 0 0 0 0 0 0 4.3512 1.2734 -1.0877 H 0 0 0 0 0 0 3.8479 -0.3580 -0.6458 H 0 0 0 0 0 0 2.7103 2.9198 -1.9164 H 0 0 0 0 0 0 0.3687 3.5850 -2.1353 H 0 0 0 0 0 0 1.5469 -1.1453 -1.1629 H 0 0 0 0 0 0 -2.0782 -0.2353 -1.5918 H 0 0 0 0 0 0 -3.4910 -0.8334 0.1383 H 0 0 0 0 0 0 -6.1513 -4.1254 -0.5966 H 0 0 0 0 0 0 -4.2999 -5.3889 -1.6795 H 0 0 0 0 0 0 -1.7695 3.5506 -3.1198 H 0 0 0 0 0 0 -3.2543 3.2844 -2.2147 H 0 0 0 0 0 0 -1.8369 3.9020 -1.3755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00475806 > -6.67433 > 0.00018086 > 1 > ZINC00475806-365 $$$$ ZINC00476011 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.9351 -0.0630 0.6525 C 0 0 0 0 0 0 2.5697 0.5940 0.5191 C 0 0 0 0 0 0 1.4236 -0.2245 0.6060 C 0 0 0 0 0 0 0.1369 0.3247 0.4659 C 0 0 0 0 0 0 -0.0283 1.7056 0.2435 C 0 0 0 0 0 0 1.1194 2.5260 0.1440 C 0 0 0 0 0 0 2.4191 1.9909 0.2906 C 0 0 0 0 0 0 3.5718 2.9085 0.1876 N 0 3 0 0 0 0 3.5183 3.7938 -0.6597 O 0 0 0 0 0 0 4.5160 2.7564 0.9559 O 0 5 0 0 0 0 -1.3555 2.1912 0.0922 N 0 0 0 0 0 0 -1.8249 3.4386 0.2699 C 0 0 0 0 0 0 -1.1467 4.3987 0.6289 O 0 0 0 0 0 0 -3.2965 3.5790 0.0034 C 0 0 0 0 0 0 -3.8121 3.1161 -1.2288 C 0 0 0 0 0 0 -5.1773 3.2523 -1.5305 C 0 0 0 0 0 0 -6.0418 3.8554 -0.6026 C 0 0 0 0 0 0 -5.5408 4.3228 0.6265 C 0 0 0 0 0 0 -4.1643 4.1933 0.9458 C 0 0 0 0 0 0 -3.6387 4.6080 2.1522 O 0 0 0 0 0 0 -4.4331 5.4279 2.9967 C 0 0 0 0 0 0 -5.7882 2.6784 -3.0368 Cl 0 0 0 0 0 0 4.3838 0.1844 1.6153 H 0 0 0 0 0 0 3.8653 -1.1490 0.5857 H 0 0 0 0 0 0 4.6078 0.2712 -0.1382 H 0 0 0 0 0 0 1.5253 -1.2865 0.7786 H 0 0 0 0 0 0 -0.7215 -0.3279 0.5384 H 0 0 0 0 0 0 1.0294 3.5856 -0.0466 H 0 0 0 0 0 0 -2.0651 1.5037 -0.1008 H 0 0 0 0 0 0 -3.1564 2.6695 -1.9623 H 0 0 0 0 0 0 -7.0916 3.9593 -0.8345 H 0 0 0 0 0 0 -6.2402 4.7726 1.3140 H 0 0 0 0 0 0 -4.7924 6.3146 2.4723 H 0 0 0 0 0 0 -5.2818 4.8767 3.4030 H 0 0 0 0 0 0 -3.8283 5.7663 3.8380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00476011 > 26.8714 > 0.000139316 > 1 > ZINC00476011-366 $$$$ ZINC00476647 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.9852 3.0203 1.2596 C 0 0 0 0 0 0 -0.8743 2.0297 0.0948 C 0 0 0 0 0 0 0.1632 1.0441 0.3377 N 0 0 0 0 0 0 1.4790 1.0299 -0.0897 C 0 0 0 0 0 0 2.0550 -0.1013 0.4269 C 0 0 0 0 0 0 0.9975 -0.7110 1.1600 C 0 0 0 0 0 0 -0.1296 -0.0273 1.1010 N 0 0 0 0 0 0 3.4683 -0.6134 0.2819 C 0 0 0 0 0 0 4.3831 -0.2463 1.3635 N 0 0 0 0 0 0 4.5194 0.9460 1.9616 C 0 0 0 0 0 0 3.9841 1.9821 1.5809 O 0 0 0 0 0 0 5.4398 0.9542 3.1460 C 0 0 0 0 0 0 5.2558 0.0009 4.1752 C 0 0 0 0 0 0 6.0584 0.0341 5.3317 C 0 0 0 0 0 0 7.0450 1.0260 5.4740 C 0 0 0 0 0 0 7.2347 1.9781 4.4574 C 0 0 0 0 0 0 6.4468 1.9482 3.2860 C 0 0 0 0 0 0 6.7233 2.9355 2.2297 N 0 3 0 0 0 0 6.9618 2.5160 1.1013 O 0 0 0 0 0 0 6.7879 4.1136 2.5621 O 0 5 0 0 0 0 8.0240 1.0708 6.8922 Cl 0 0 0 0 0 0 2.0539 2.1159 -0.9406 C 0 0 0 0 0 0 -1.2276 2.5016 2.1878 H 0 0 0 0 0 0 -0.0466 3.5536 1.4122 H 0 0 0 0 0 0 -1.7661 3.7573 1.0741 H 0 0 0 0 0 0 -0.6615 2.5550 -0.8360 H 0 0 0 0 0 0 -1.8222 1.5094 -0.0497 H 0 0 0 0 0 0 1.0162 -1.6280 1.7307 H 0 0 0 0 0 0 3.4685 -1.7010 0.2068 H 0 0 0 0 0 0 3.9089 -0.2623 -0.6519 H 0 0 0 0 0 0 4.9419 -0.9928 1.7447 H 0 0 0 0 0 0 4.4758 -0.7435 4.0962 H 0 0 0 0 0 0 5.9090 -0.6910 6.1192 H 0 0 0 0 0 0 7.9980 2.7350 4.5674 H 0 0 0 0 0 0 1.9057 3.0890 -0.4721 H 0 0 0 0 0 0 3.1262 1.9840 -1.0808 H 0 0 0 0 0 0 1.5836 2.1320 -1.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00476647 > -21.681 > 0.000116981 > 1 > ZINC00476647-367 $$$$ ZINC00476728 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2992 0.8968 -2.4558 C 0 0 0 0 0 0 -2.9654 0.5052 -1.1627 C 0 0 0 0 0 0 -4.2027 -0.0905 -1.1380 C 0 0 0 0 0 0 -4.7503 -0.3631 0.4871 S 0 0 0 0 0 0 -3.2922 0.3237 1.1710 C 0 0 0 0 0 0 -2.4263 0.7071 0.1617 C 0 0 0 0 0 0 -1.0831 1.3044 0.4639 C 0 0 0 0 0 0 -0.8692 2.0337 1.4277 O 0 0 0 0 0 0 -0.0879 0.9118 -0.3212 N 0 0 0 0 0 0 -3.0725 0.4705 2.5079 N 0 0 0 0 0 0 -3.7239 -0.0647 3.5537 C 0 0 0 0 0 0 -4.6496 -0.8703 3.4624 O 0 0 0 0 0 0 -3.1648 0.4167 4.8054 C 0 0 0 0 0 0 -3.6518 -0.0065 5.9881 C 0 0 0 0 0 0 -3.2320 0.3541 7.3067 C 0 0 0 0 0 0 -3.7595 -0.1006 8.4876 C 0 0 0 0 0 0 -3.1161 0.4534 9.6337 C 0 0 0 0 0 0 -2.1072 1.3227 9.3086 C 0 0 0 0 0 0 -1.9248 1.4804 7.5828 S 0 0 0 0 0 0 -5.0684 -0.4820 -2.2912 C 0 0 0 0 0 0 -1.6190 0.1195 -2.8031 H 0 0 0 0 0 0 -3.0260 1.0686 -3.2498 H 0 0 0 0 0 0 -1.7349 1.8242 -2.3558 H 0 0 0 0 0 0 -0.2724 0.2497 -1.0560 H 0 0 0 0 0 0 0.8388 1.2517 -0.1228 H 0 0 0 0 0 0 -2.2971 1.0779 2.7380 H 0 0 0 0 0 0 -2.3486 1.1236 4.7930 H 0 0 0 0 0 0 -4.4703 -0.7142 5.9649 H 0 0 0 0 0 0 -4.5760 -0.8036 8.5682 H 0 0 0 0 0 0 -3.4135 0.1973 10.6405 H 0 0 0 0 0 0 -1.4609 1.8801 9.9710 H 0 0 0 0 0 0 -4.5092 -1.0715 -3.0177 H 0 0 0 0 0 0 -5.9164 -1.0826 -1.9603 H 0 0 0 0 0 0 -5.4628 0.3998 -2.7963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00476728 > -15.5677 > 8.0261e-05 > 1 > ZINC00476728-368 $$$$ ZINC00476882 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.8080 1.8072 -0.5189 C 0 0 0 0 0 0 -7.9354 0.7606 0.4744 N 0 0 0 0 0 0 -6.8683 0.1981 1.1781 C 0 0 0 0 0 0 -7.0789 -0.7959 2.0843 C 0 0 0 0 0 0 -8.4052 -1.3318 2.3539 C 0 0 0 0 0 0 -8.6155 -2.2226 3.1783 O 0 0 0 0 0 0 -9.4446 -0.7357 1.6132 N 0 0 0 0 0 0 -9.2603 0.3166 0.7002 C 0 0 0 0 0 0 -10.2177 0.8387 0.1223 O 0 0 0 0 0 0 -10.8030 -1.1894 1.8360 C 0 0 0 0 0 0 -5.5852 0.7362 0.9635 N 0 0 0 0 0 0 -4.3885 0.1386 1.0965 C 0 0 0 0 0 0 -4.2376 -1.0398 1.4099 O 0 0 0 0 0 0 -3.3109 1.0637 0.7938 C 0 0 0 0 0 0 -2.0291 0.6454 0.7821 C 0 0 0 0 0 0 -0.8308 1.4518 0.4652 C 0 0 0 0 0 0 0.3451 1.1724 1.2012 C 0 0 0 0 0 0 1.5224 1.9150 0.9955 C 0 0 0 0 0 0 1.5447 2.9545 0.0499 C 0 0 0 0 0 0 0.3857 3.2424 -0.6925 C 0 0 0 0 0 0 -0.7975 2.5021 -0.4948 C 0 0 0 0 0 0 -2.1509 2.8927 -1.5005 Cl 0 0 0 0 0 0 0.3497 0.1843 2.1281 F 0 0 0 0 0 0 -8.3685 1.5037 -1.4061 H 0 0 0 0 0 0 -8.2191 2.7182 -0.0803 H 0 0 0 0 0 0 -6.7658 1.9398 -0.7996 H 0 0 0 0 0 0 -6.2693 -1.2198 2.6579 H 0 0 0 0 0 0 -10.8051 -2.1912 2.2666 H 0 0 0 0 0 0 -11.2702 -0.4692 2.5087 H 0 0 0 0 0 0 -11.3176 -1.2293 0.8742 H 0 0 0 0 0 0 -5.5705 1.6765 0.6056 H 0 0 0 0 0 0 -3.5369 2.0975 0.5843 H 0 0 0 0 0 0 -1.8252 -0.3931 1.0112 H 0 0 0 0 0 0 2.4066 1.6828 1.5712 H 0 0 0 0 0 0 2.4487 3.5247 -0.1092 H 0 0 0 0 0 0 0.4039 4.0326 -1.4293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC00476882 > 4.56369 > 4.51909e-05 > 1 > ZINC00476882-369 $$$$ ZINC00477780 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.5513 -0.6031 3.9800 C 0 0 0 0 0 0 -5.2114 -0.4357 2.6520 C 0 0 0 0 0 0 -6.4047 0.1377 2.4926 N 0 0 0 0 0 0 -6.6362 0.1280 1.1349 N 0 0 0 0 0 0 -5.5642 -0.4515 0.5951 C 0 0 0 0 0 0 -4.6506 -0.8518 1.4995 N 0 0 0 0 0 0 -3.3725 -1.5115 1.2733 C 0 0 0 0 0 0 -2.2507 -0.5053 1.0000 C 0 0 0 0 0 0 -2.4436 0.6937 1.2011 O 0 0 0 0 0 0 -0.9589 -0.9578 0.5029 N 0 0 0 0 0 0 -0.4847 -2.2657 0.3067 C 0 0 0 0 0 0 -1.0335 -3.5491 0.5542 C 0 0 0 0 0 0 -0.3068 -4.7094 0.2306 C 0 0 0 0 0 0 0.9718 -4.6002 -0.3393 C 0 0 0 0 0 0 1.5264 -3.3301 -0.5791 C 0 0 0 0 0 0 0.8212 -2.1469 -0.2598 C 0 0 0 0 0 0 1.1338 -0.7638 -0.3820 C 0 0 0 0 0 0 0.0668 -0.0657 0.1152 C 0 0 0 0 0 0 0.0378 1.4427 0.1634 C 0 0 0 0 0 0 1.3971 2.0870 -0.1794 C 0 0 0 0 0 0 2.1458 1.3408 -1.2988 C 0 0 0 0 0 0 2.3787 -0.1366 -0.9359 C 0 0 0 0 0 0 -5.3589 -0.6918 -1.1866 S 0 0 0 0 0 0 -3.5640 -0.1411 3.9698 H 0 0 0 0 0 0 -5.1465 -0.1231 4.7574 H 0 0 0 0 0 0 -4.4535 -1.6606 4.2229 H 0 0 0 0 0 0 -3.4821 -2.1786 0.4194 H 0 0 0 0 0 0 -3.1211 -2.1113 2.1467 H 0 0 0 0 0 0 -2.0028 -3.6893 0.9969 H 0 0 0 0 0 0 -0.7291 -5.6871 0.4197 H 0 0 0 0 0 0 1.5311 -5.4915 -0.5898 H 0 0 0 0 0 0 2.5122 -3.2507 -1.0121 H 0 0 0 0 0 0 -0.7148 1.8050 -0.5381 H 0 0 0 0 0 0 -0.2565 1.7952 1.1522 H 0 0 0 0 0 0 1.2612 3.1388 -0.4328 H 0 0 0 0 0 0 2.0246 2.0687 0.7127 H 0 0 0 0 0 0 3.0958 1.8285 -1.5199 H 0 0 0 0 0 0 1.5515 1.3963 -2.2121 H 0 0 0 0 0 0 3.1777 -0.2061 -0.1968 H 0 0 0 0 0 0 2.7268 -0.6817 -1.8140 H 0 0 0 0 0 0 -6.4783 -0.0363 -1.5074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 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 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 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 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00477780 > -6.35297 > 7.41693e-05 > 1 > ZINC00477780-370 $$$$ ZINC00477906 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.5273 3.3918 2.5848 C 0 0 0 0 0 0 -0.9532 3.0128 1.2120 C 0 0 1 0 0 0 -0.0538 3.6089 1.0488 H 0 0 0 0 0 0 -0.5263 1.5301 1.1629 C 0 0 0 0 0 0 0.1187 1.1462 -0.1836 C 0 0 0 0 0 0 -0.6618 1.6595 -1.3686 C 0 0 0 0 0 0 -1.5885 2.6558 -1.2080 C 0 0 0 0 0 0 -2.3797 3.0519 -2.6994 S 0 0 0 0 0 0 -1.4614 1.8451 -3.5803 C 0 0 0 0 0 0 -0.5657 1.2118 -2.7354 C 0 0 0 0 0 0 0.3678 0.1447 -3.2234 C 0 0 0 0 0 0 0.0734 -0.6630 -4.0991 O 0 0 0 0 0 0 1.5953 0.1793 -2.7204 N 0 0 0 0 0 0 -1.6349 1.5716 -4.9032 N 0 0 0 0 0 0 -2.3180 2.2447 -5.8455 C 0 0 0 0 0 0 -2.8436 3.3435 -5.6746 O 0 0 0 0 0 0 -2.3493 1.6314 -7.1927 C 0 0 0 0 0 0 -2.7048 2.1805 -8.3981 C 0 0 0 0 0 0 -2.6210 1.2596 -9.4852 C 0 0 0 0 0 0 -2.2087 0.0118 -9.0947 C 0 0 0 0 0 0 -1.9193 -0.0581 -7.3764 S 0 0 0 0 0 0 -1.9392 3.3423 0.0715 C 0 0 0 0 0 0 -2.4243 2.8155 2.8146 H 0 0 0 0 0 0 -0.8031 3.2101 3.3794 H 0 0 0 0 0 0 -1.7940 4.4487 2.6198 H 0 0 0 0 0 0 -1.4096 0.9086 1.3185 H 0 0 0 0 0 0 0.1586 1.2971 1.9789 H 0 0 0 0 0 0 0.2216 0.0613 -0.2285 H 0 0 0 0 0 0 1.1287 1.5549 -0.2106 H 0 0 0 0 0 0 1.8415 0.9057 -2.0696 H 0 0 0 0 0 0 2.2661 -0.4913 -3.0578 H 0 0 0 0 0 0 -1.1970 0.7157 -5.2200 H 0 0 0 0 0 0 -3.0193 3.2069 -8.5227 H 0 0 0 0 0 0 -2.8665 1.5432 -10.4988 H 0 0 0 0 0 0 -2.0628 -0.8696 -9.7031 H 0 0 0 0 0 0 -1.9864 4.4210 -0.0838 H 0 0 0 0 0 0 -2.9457 3.0330 0.3563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 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 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00477906 > 2_S_22_4_1_3 > 1.47016 > 7.08902e-05 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC00477906-371 $$$$ ZINC00477907 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.0274 -2.5047 -4.6903 C 0 0 0 0 0 0 -3.4884 -1.6846 -3.5093 C 0 0 2 0 0 0 -3.9338 -0.6897 -3.5613 H 0 0 0 0 0 0 -1.9584 -1.4987 -3.5964 C 0 0 0 0 0 0 -1.4056 -0.6178 -2.4584 C 0 0 0 0 0 0 -1.9595 -0.9987 -1.1076 C 0 0 0 0 0 0 -3.0901 -1.7672 -1.0149 C 0 0 0 0 0 0 -3.5123 -2.1033 0.6331 S 0 0 0 0 0 0 -2.1334 -1.2030 1.2363 C 0 0 0 0 0 0 -1.4240 -0.6488 0.1841 C 0 0 0 0 0 0 -0.2037 0.1937 0.4056 C 0 0 0 0 0 0 0.6008 -0.0053 1.3108 O 0 0 0 0 0 0 -0.0846 1.2537 -0.3839 N 0 0 0 0 0 0 -1.8125 -1.0941 2.5554 N 0 0 0 0 0 0 -2.5238 -1.4151 3.6502 C 0 0 0 0 0 0 -3.6966 -1.7856 3.6359 O 0 0 0 0 0 0 -1.8450 -1.2180 4.9511 C 0 0 0 0 0 0 -2.3700 -1.1815 6.2175 C 0 0 0 0 0 0 -1.3854 -0.9854 7.2319 C 0 0 0 0 0 0 -0.1150 -0.8820 6.7272 C 0 0 0 0 0 0 -0.1025 -1.0294 4.9896 S 0 0 0 0 0 0 -3.8941 -2.3022 -2.1545 C 0 0 0 0 0 0 -5.1124 -2.6012 -4.6376 H 0 0 0 0 0 0 -3.7865 -2.0311 -5.6424 H 0 0 0 0 0 0 -3.6051 -3.5101 -4.7030 H 0 0 0 0 0 0 -1.4851 -2.4803 -3.5415 H 0 0 0 0 0 0 -1.6739 -1.0760 -4.5606 H 0 0 0 0 0 0 -0.3167 -0.6801 -2.4617 H 0 0 0 0 0 0 -1.6574 0.4207 -2.6734 H 0 0 0 0 0 0 0.6967 1.8711 -0.2357 H 0 0 0 0 0 0 -0.8028 1.4478 -1.0609 H 0 0 0 0 0 0 -0.8841 -0.7341 2.7374 H 0 0 0 0 0 0 -3.4228 -1.2902 6.4362 H 0 0 0 0 0 0 -1.6431 -0.9318 8.2802 H 0 0 0 0 0 0 0.8120 -0.7354 7.2633 H 0 0 0 0 0 0 -3.7548 -3.3835 -2.1882 H 0 0 0 0 0 0 -4.9570 -2.1394 -1.9711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 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 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00477907 > 2_R_22_4_1_3 > 1.47016 > 0.000183667 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC00477907-372 $$$$ ZINC00478707 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7788 10.6112 1.6680 C 0 0 0 0 0 0 3.7101 9.4366 0.7345 C 0 0 0 0 0 0 2.7100 8.3547 0.9761 C 0 0 0 0 0 0 1.9406 8.4479 1.9394 O 0 0 0 0 0 0 2.7028 7.3081 0.0799 N 0 0 0 0 0 0 3.5745 7.2170 -0.9953 C 0 0 0 0 0 0 3.6802 5.9980 -2.1328 S 0 0 0 0 0 0 4.4314 8.2701 -1.1138 N 0 0 0 0 0 0 5.0893 8.2563 -1.8818 H 0 0 0 0 0 0 4.5088 9.3551 -0.2773 N 0 0 0 0 0 0 1.8621 6.2349 0.3146 N 0 0 0 0 0 0 0.5861 6.3684 0.1783 C 0 0 0 0 0 0 -0.3423 5.2475 0.3763 C 0 0 0 0 0 0 -1.6991 5.3643 0.5510 C 0 0 0 0 0 0 -2.2385 4.0844 0.6898 N 0 0 0 0 0 0 -1.2180 3.1383 0.6236 C 0 0 0 0 0 0 -0.0007 3.8527 0.4137 C 0 0 0 0 0 0 1.1868 3.0883 0.2892 C 0 0 0 0 0 0 1.1685 1.6823 0.3829 C 0 0 0 0 0 0 -0.0433 1.0027 0.6024 C 0 0 0 0 0 0 -1.2400 1.7324 0.7216 C 0 0 0 0 0 0 -3.6477 3.7853 0.8822 C 0 0 0 0 0 0 -2.5535 6.5964 0.6035 C 0 0 0 0 0 0 3.9956 10.2799 2.6837 H 0 0 0 0 0 0 4.5546 11.3161 1.3694 H 0 0 0 0 0 0 2.8271 11.1424 1.6858 H 0 0 0 0 0 0 0.1683 7.3401 -0.0873 H 0 0 0 0 0 0 2.1247 3.5948 0.1128 H 0 0 0 0 0 0 2.0901 1.1255 0.2831 H 0 0 0 0 0 0 -0.0536 -0.0760 0.6742 H 0 0 0 0 0 0 -2.1702 1.2124 0.8863 H 0 0 0 0 0 0 -4.2591 4.4259 0.2465 H 0 0 0 0 0 0 -3.8602 2.7495 0.6193 H 0 0 0 0 0 0 -3.9174 3.9488 1.9257 H 0 0 0 0 0 0 -3.0153 6.7872 -0.3653 H 0 0 0 0 0 0 -3.3473 6.4971 1.3438 H 0 0 0 0 0 0 -1.9739 7.4768 0.8802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00478707 > 46.0898 > 9.61668e-05 > 1 > ZINC00478707-373 $$$$ ZINC00478808 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4045 -4.6109 -0.3635 C 0 0 0 0 0 0 -4.5422 -3.1145 -0.1704 C 0 0 0 0 0 0 -3.6845 -2.4330 0.7118 C 0 0 0 0 0 0 -3.8224 -1.0449 0.8883 C 0 0 0 0 0 0 -4.8154 -0.3213 0.1884 C 0 0 0 0 0 0 -5.6895 -1.0017 -0.6993 C 0 0 0 0 0 0 -5.5377 -2.4024 -0.8687 C 0 0 0 0 0 0 -6.6292 -0.2655 -1.3921 O 0 0 0 0 0 0 -7.6663 -0.9554 -2.0730 C 0 0 0 0 0 0 -4.9353 1.1586 0.4213 C 0 0 0 0 0 0 -6.0012 1.6860 0.7379 O 0 0 0 0 0 0 -3.7866 1.8292 0.2486 N 0 0 0 0 0 0 -3.6349 3.1673 0.4294 N 0 0 0 0 0 0 -2.5200 3.7426 0.1284 C 0 0 0 0 0 0 -1.3638 3.1186 -0.5508 C 0 0 0 0 0 0 -1.5641 2.3281 -1.7135 C 0 0 0 0 0 0 -0.4432 1.7610 -2.3369 C 0 0 0 0 0 0 0.8316 1.9645 -1.8573 C 0 0 0 0 0 0 1.0712 2.7539 -0.7234 C 0 0 0 0 0 0 -0.0382 3.3388 -0.0697 C 0 0 0 0 0 0 0.2661 4.3097 1.3301 Cl 0 0 0 0 0 0 1.7232 1.3095 -2.6426 O 0 0 0 0 0 0 0.9651 0.6837 -3.6466 C 0 0 0 0 0 0 -0.3941 0.9739 -3.4403 O 0 0 0 0 0 0 -5.1325 -5.1377 0.2540 H 0 0 0 0 0 0 -4.5757 -4.8837 -1.4053 H 0 0 0 0 0 0 -3.4075 -4.9544 -0.0862 H 0 0 0 0 0 0 -2.9254 -2.9705 1.2623 H 0 0 0 0 0 0 -3.1712 -0.5364 1.5849 H 0 0 0 0 0 0 -6.1760 -2.9538 -1.5415 H 0 0 0 0 0 0 -7.2807 -1.5050 -2.9323 H 0 0 0 0 0 0 -8.1945 -1.6415 -1.4092 H 0 0 0 0 0 0 -8.3926 -0.2325 -2.4442 H 0 0 0 0 0 0 -2.9708 1.3172 -0.0464 H 0 0 0 0 0 0 -2.4130 4.7924 0.4045 H 0 0 0 0 0 0 -2.5501 2.1704 -2.1274 H 0 0 0 0 0 0 2.0765 2.9105 -0.3617 H 0 0 0 0 0 0 1.2747 1.0545 -4.6248 H 0 0 0 0 0 0 1.1206 -0.3953 -3.6060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00478808 > 46.976 > 5.37756e-05 > 1 > ZINC00478808-374 $$$$ ZINC00478856 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4370 0.1605 -1.1974 C 0 0 0 0 0 0 -1.1705 -0.6132 -0.8949 C 0 0 0 0 0 0 -1.2422 -1.9871 -0.5789 C 0 0 0 0 0 0 -0.0653 -2.7083 -0.2952 C 0 0 0 0 0 0 1.1803 -2.0509 -0.3278 C 0 0 0 0 0 0 1.2581 -0.6781 -0.6310 C 0 0 0 0 0 0 0.0803 0.0414 -0.9161 C 0 0 0 0 0 0 2.6798 -2.9742 0.0033 S 0 0 0 0 0 0 3.7170 -2.0510 0.4862 O 0 0 0 0 0 0 2.3175 -4.1751 0.7694 O 0 0 0 0 0 0 3.1492 -3.5220 -1.5627 N 0 0 2 0 0 0 3.5521 -2.6119 -2.5528 N 0 0 0 0 0 0 2.7057 -2.4026 -3.5058 C 0 0 0 0 0 0 1.4009 -3.0617 -3.7024 C 0 0 0 0 0 0 0.2537 -2.2628 -3.8783 C 0 0 0 0 0 0 -1.0119 -2.8557 -4.0492 C 0 0 0 0 0 0 -1.1504 -4.2659 -4.0594 C 0 0 0 0 0 0 0.0080 -5.0619 -3.9122 C 0 0 0 0 0 0 1.2723 -4.4666 -3.7414 C 0 0 0 0 0 0 -0.1068 -6.7842 -3.9323 Cl 0 0 0 0 0 0 -2.3578 -4.9151 -4.2076 O 0 0 0 0 0 0 -3.5374 -4.1337 -4.3247 C 0 0 0 0 0 0 -2.8637 0.5572 -0.2757 H 0 0 0 0 0 0 -2.2350 0.9959 -1.8685 H 0 0 0 0 0 0 -3.1812 -0.4797 -1.6720 H 0 0 0 0 0 0 -2.1966 -2.4936 -0.5511 H 0 0 0 0 0 0 -0.1114 -3.7601 -0.0518 H 0 0 0 0 0 0 2.2235 -0.1919 -0.6460 H 0 0 0 0 0 0 0.1431 1.0956 -1.1460 H 0 0 0 0 0 0 2.5088 -4.2352 -1.9024 H 0 0 0 0 0 0 2.9700 -1.6387 -4.2383 H 0 0 0 0 0 0 0.3337 -1.1846 -3.8573 H 0 0 0 0 0 0 -1.8634 -2.2025 -4.1614 H 0 0 0 0 0 0 2.1431 -5.1004 -3.6509 H 0 0 0 0 0 0 -4.3985 -4.7958 -4.4159 H 0 0 0 0 0 0 -3.6931 -3.5108 -3.4428 H 0 0 0 0 0 0 -3.5117 -3.5034 -5.2146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 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 30 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00478856 > 27.8434 > 0.000143941 > 1 > 11_S_8_12_30 > 11_S_8_12_30 > ZINC00478856-375 $$$$ ZINC00479653 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.2396 7.5513 5.7097 C 0 0 0 0 0 0 1.2385 6.8938 4.3287 C 0 0 0 0 0 0 1.4198 5.4954 4.4998 O 0 0 0 0 0 0 1.4509 4.6964 3.3786 C 0 0 0 0 0 0 1.6337 3.3139 3.5914 C 0 0 0 0 0 0 1.6758 2.4165 2.5061 C 0 0 0 0 0 0 1.5347 2.9060 1.1951 C 0 0 0 0 0 0 1.3546 4.2823 0.9623 C 0 0 0 0 0 0 1.3123 5.1769 2.0508 C 0 0 0 0 0 0 1.5567 1.7579 -0.1804 S 0 0 0 0 0 0 2.4612 0.6428 0.1321 O 0 0 0 0 0 0 1.6461 2.4930 -1.4504 O 0 0 0 0 0 0 -0.0170 1.0592 -0.1410 N 0 0 0 0 0 0 -1.2071 1.6664 0.0062 C 0 0 0 0 0 0 -1.4590 2.9185 -0.5968 C 0 0 0 0 0 0 -2.7059 3.5502 -0.4344 C 0 0 0 0 0 0 -3.7129 2.9315 0.3272 C 0 0 0 0 0 0 -3.4737 1.6787 0.9219 C 0 0 0 0 0 0 -2.2256 1.0388 0.7639 C 0 0 0 0 0 0 -1.9935 -0.3117 1.4213 C 0 0 0 0 0 0 -5.2403 3.7052 0.5294 Cl 0 0 0 0 0 0 1.1029 8.6297 5.6295 H 0 0 0 0 0 0 0.4352 7.1560 6.3303 H 0 0 0 0 0 0 2.1819 7.3697 6.2270 H 0 0 0 0 0 0 2.0444 7.3115 3.7232 H 0 0 0 0 0 0 0.2911 7.0969 3.8269 H 0 0 0 0 0 0 1.7425 2.9417 4.5998 H 0 0 0 0 0 0 1.8161 1.3581 2.6697 H 0 0 0 0 0 0 1.2484 4.6436 -0.0502 H 0 0 0 0 0 0 1.1722 6.2260 1.8397 H 0 0 0 0 0 0 0.0126 0.0858 0.1103 H 0 0 0 0 0 0 -0.7055 3.4018 -1.2012 H 0 0 0 0 0 0 -2.8926 4.5069 -0.8991 H 0 0 0 0 0 0 -4.2584 1.2144 1.5009 H 0 0 0 0 0 0 -1.1401 -0.2655 2.0987 H 0 0 0 0 0 0 -2.8616 -0.6277 2.0006 H 0 0 0 0 0 0 -1.8000 -1.0745 0.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00479653 > -18.2028 > 0.000110125 > 1 > ZINC00479653-376 $$$$ ZINC00481475 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.7692 7.4038 -0.7550 C 0 0 0 0 0 0 1.8701 6.5590 -1.3911 C 0 0 0 0 0 0 1.6666 5.1718 -1.6158 C 0 0 0 0 0 0 2.6936 4.4010 -2.2032 C 0 0 0 0 0 0 3.9180 4.9922 -2.5603 C 0 0 0 0 0 0 4.1194 6.3663 -2.3443 C 0 0 0 0 0 0 3.1035 7.1511 -1.7671 C 0 0 0 0 0 0 3.4035 8.8402 -1.5508 Cl 0 0 0 0 0 0 0.4792 4.6052 -1.3137 N 0 0 0 0 0 0 0.0738 3.4777 -0.6910 C 0 0 0 0 0 0 -1.2978 3.2100 -0.4418 C 0 0 0 0 0 0 -1.6374 2.0277 0.2457 C 0 0 0 0 0 0 -0.6146 1.1455 0.6410 C 0 0 0 0 0 0 0.7120 1.4855 0.3343 C 0 0 0 0 0 0 1.0473 2.6175 -0.3154 N 0 0 0 0 0 0 -2.6533 4.2998 -0.9276 S 0 0 0 0 0 0 -3.7865 4.1148 -0.0103 O 0 0 0 0 0 0 -2.1054 5.6479 -1.1519 O 0 0 0 0 0 0 -3.1176 3.7309 -2.4773 N 0 0 0 0 0 0 -3.7057 2.5042 -2.7676 C 0 0 0 0 0 0 -3.9258 1.6403 -1.9244 O 0 0 0 0 0 0 -4.0321 2.2728 -4.2366 C 0 0 0 0 0 0 0.2504 6.8522 0.0293 H 0 0 0 0 0 0 1.1555 8.3060 -0.2836 H 0 0 0 0 0 0 0.0394 7.7002 -1.5083 H 0 0 0 0 0 0 2.5456 3.3452 -2.3805 H 0 0 0 0 0 0 4.6986 4.3914 -3.0029 H 0 0 0 0 0 0 5.0568 6.8246 -2.6242 H 0 0 0 0 0 0 -0.2682 5.2931 -1.3287 H 0 0 0 0 0 0 -2.6706 1.7965 0.4613 H 0 0 0 0 0 0 -0.8432 0.2291 1.1646 H 0 0 0 0 0 0 1.5256 0.8340 0.6171 H 0 0 0 0 0 0 -2.8432 4.3782 -3.2093 H 0 0 0 0 0 0 -4.7028 3.0478 -4.6073 H 0 0 0 0 0 0 -3.1222 2.2730 -4.8363 H 0 0 0 0 0 0 -4.5243 1.3082 -4.3649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00481475 > -33.1709 > 0.0001792 > 1 > ZINC00481475-377 $$$$ ZINC00482714 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.4928 7.2769 -0.0447 C 0 0 0 0 0 0 8.3243 5.8400 -0.0430 N 0 0 0 0 0 0 9.2945 4.8582 -0.0484 C 0 0 0 0 0 0 8.6265 3.6714 -0.0438 C 0 0 0 0 0 0 7.2375 4.0003 -0.0355 C 0 0 0 0 0 0 7.0721 5.3256 -0.0351 N 0 0 0 0 0 0 6.1333 2.9774 -0.0284 C 0 0 0 0 0 0 6.3364 1.7639 -0.0291 O 0 0 0 0 0 0 4.9143 3.5345 -0.0212 N 0 0 0 0 0 0 3.7434 2.8509 -0.0138 N 0 0 0 0 0 0 2.6603 3.5427 -0.0075 C 0 0 0 0 0 0 1.3298 2.9153 0.0009 C 0 0 0 0 0 0 1.1705 1.5112 0.0025 C 0 0 0 0 0 0 -0.1176 0.9442 0.0106 C 0 0 0 0 0 0 -1.2562 1.7721 0.0171 C 0 0 0 0 0 0 -1.1143 3.1817 0.0156 C 0 0 0 0 0 0 0.1814 3.7360 0.0075 C 0 0 0 0 0 0 -2.1691 4.0679 0.0217 O 0 0 0 0 0 0 -3.4876 3.5401 0.0299 C 0 0 0 0 0 0 9.5106 1.8513 -0.0484 Br 0 0 0 0 0 0 8.0197 7.7020 -0.9303 H 0 0 0 0 0 0 8.0305 7.7028 0.8463 H 0 0 0 0 0 0 9.5526 7.5328 -0.0512 H 0 0 0 0 0 0 10.3518 5.0774 -0.0550 H 0 0 0 0 0 0 4.8760 4.5447 -0.0214 H 0 0 0 0 0 0 2.7062 4.6333 -0.0083 H 0 0 0 0 0 0 2.0350 0.8611 -0.0025 H 0 0 0 0 0 0 -0.2308 -0.1302 0.0117 H 0 0 0 0 0 0 -2.2268 1.3001 0.0232 H 0 0 0 0 0 0 0.2835 4.8114 0.0064 H 0 0 0 0 0 0 -3.6818 2.9382 -0.8589 H 0 0 0 0 0 0 -3.6709 2.9390 0.9216 H 0 0 0 0 0 0 -4.2039 4.3615 0.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00482714 > 34.0308 > 0.000136761 > 1 > ZINC00482714-378 $$$$ ZINC00483964 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9972 1.7565 -6.2603 C 0 0 0 0 0 0 -2.5751 1.1899 -6.3433 C 0 0 0 0 0 0 -1.6074 1.9505 -5.4683 C 0 0 0 0 0 0 -0.7225 2.8633 -5.9916 C 0 0 0 0 0 0 0.2126 3.6383 -4.7503 S 0 0 0 0 0 0 -0.5961 2.7438 -3.4835 C 0 0 0 0 0 0 -1.5152 1.8652 -4.0289 C 0 0 0 0 0 0 -2.3428 0.9670 -3.1576 C 0 0 0 0 0 0 -2.8375 1.3293 -2.0948 O 0 0 0 0 0 0 -2.4309 -0.2977 -3.5474 N 0 0 0 0 0 0 -0.3518 2.9119 -2.1547 N 0 0 0 0 0 0 0.6271 3.5830 -1.5227 C 0 0 0 0 0 0 1.5379 4.1892 -2.0826 O 0 0 0 0 0 0 0.5738 3.5720 0.0107 C 0 0 0 0 0 0 0.0568 2.2484 0.5641 C 0 0 0 0 0 0 -1.3082 2.0978 0.8951 C 0 0 0 0 0 0 -1.7871 0.8636 1.3759 C 0 0 0 0 0 0 -0.9058 -0.2217 1.5366 C 0 0 0 0 0 0 0.4570 -0.0727 1.2189 C 0 0 0 0 0 0 0.9389 1.1591 0.7338 C 0 0 0 0 0 0 -1.3685 -1.4088 1.9934 F 0 0 0 0 0 0 -0.5141 3.2452 -7.4216 C 0 0 0 0 0 0 -4.3927 1.6999 -5.2459 H 0 0 0 0 0 0 -4.0181 2.8031 -6.5661 H 0 0 0 0 0 0 -4.6760 1.2062 -6.9121 H 0 0 0 0 0 0 -2.2552 1.2164 -7.3849 H 0 0 0 0 0 0 -2.5871 0.1307 -6.0951 H 0 0 0 0 0 0 -1.9456 -0.5949 -4.3768 H 0 0 0 0 0 0 -2.9359 -0.9415 -2.9605 H 0 0 0 0 0 0 -1.0003 2.4355 -1.5389 H 0 0 0 0 0 0 1.5721 3.7665 0.4047 H 0 0 0 0 0 0 -0.0590 4.3942 0.3457 H 0 0 0 0 0 0 -1.9994 2.9192 0.7685 H 0 0 0 0 0 0 -2.8330 0.7440 1.6166 H 0 0 0 0 0 0 1.1295 -0.9081 1.3451 H 0 0 0 0 0 0 1.9857 1.2610 0.4839 H 0 0 0 0 0 0 -1.4495 3.5695 -7.8780 H 0 0 0 0 0 0 0.1987 4.0656 -7.5105 H 0 0 0 0 0 0 -0.1255 2.4044 -7.9960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 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 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00483964 > -8.38621 > 0.000118309 > 1 > ZINC00483964-379 $$$$ ZINC00487270 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.4277 0.3097 0.3137 C 0 0 0 0 0 0 3.4027 -0.6925 -0.2192 C 0 0 0 0 0 0 2.1549 -0.0253 -0.3447 O 0 0 0 0 0 0 1.0634 -0.7290 -0.8145 C 0 0 0 0 0 0 1.1221 -2.0999 -1.1760 C 0 0 0 0 0 0 -0.0225 -2.7671 -1.6504 C 0 0 0 0 0 0 -1.2374 -2.0744 -1.7798 C 0 0 0 0 0 0 -1.3096 -0.7165 -1.4266 C 0 0 0 0 0 0 -0.1718 -0.0399 -0.9285 C 0 0 0 0 0 0 -0.2522 1.3927 -0.5678 C 0 0 0 0 0 0 -1.1762 1.9576 0.1338 N 0 0 0 0 0 0 -2.1282 1.2040 0.7422 N 0 0 0 0 0 0 -3.1753 1.6960 1.4199 C 0 0 0 0 0 0 -3.4393 2.8941 1.5063 O 0 0 0 0 0 0 -4.0875 0.6588 2.0077 C 0 0 0 0 0 0 -3.5690 -0.5556 2.5426 C 0 0 0 0 0 0 -4.4299 -1.5278 3.1024 C 0 0 0 0 0 0 -5.8053 -1.2511 3.1215 C 0 0 0 0 0 0 -6.3129 -0.0710 2.6203 C 0 0 0 0 0 0 -5.4810 0.9107 2.0603 C 0 0 0 0 0 0 -7.6614 -0.0570 2.7694 O 0 0 0 0 0 0 -7.9919 -1.2729 3.3896 C 0 0 0 0 0 0 -6.8182 -2.0154 3.6018 O 0 0 0 0 0 0 -2.6375 -2.8875 -2.3706 Cl 0 0 0 0 0 0 5.4067 -0.1557 0.4292 H 0 0 0 0 0 0 4.5365 1.1556 -0.3654 H 0 0 0 0 0 0 4.1245 0.6986 1.2861 H 0 0 0 0 0 0 3.3192 -1.5328 0.4718 H 0 0 0 0 0 0 3.7320 -1.0733 -1.1873 H 0 0 0 0 0 0 2.0366 -2.6677 -1.1003 H 0 0 0 0 0 0 0.0323 -3.8112 -1.9234 H 0 0 0 0 0 0 -2.2454 -0.1912 -1.5560 H 0 0 0 0 0 0 0.5590 2.0275 -0.9268 H 0 0 0 0 0 0 -2.0169 0.2054 0.6746 H 0 0 0 0 0 0 -2.5056 -0.7456 2.5425 H 0 0 0 0 0 0 -4.0474 -2.4513 3.5113 H 0 0 0 0 0 0 -5.8955 1.8331 1.6786 H 0 0 0 0 0 0 -8.6720 -1.8366 2.7499 H 0 0 0 0 0 0 -8.4773 -1.0744 4.3459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00487270 > 31.4217 > 0.00015292 > 1 > ZINC00487270-380 $$$$ ZINC00487273 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 9.2616 -6.7202 6.3957 C 0 0 0 0 0 0 10.2797 -5.7353 6.3104 O 0 0 0 0 0 0 10.0024 -4.5497 5.6607 C 0 0 0 0 0 0 8.7528 -4.2520 5.0607 C 0 0 0 0 0 0 8.5354 -3.0173 4.4104 C 0 0 0 0 0 0 9.5810 -2.0682 4.3597 C 0 0 0 0 0 0 10.8240 -2.3523 4.9508 C 0 0 0 0 0 0 11.0339 -3.5867 5.5979 C 0 0 0 0 0 0 12.2487 -3.8447 6.1663 O 0 0 0 0 0 0 12.0961 -1.1851 4.8828 Cl 0 0 0 0 0 0 7.2239 -2.7480 3.8002 C 0 0 0 0 0 0 6.9692 -1.6435 3.1955 N 0 0 0 0 0 0 5.7312 -1.4901 2.6660 N 0 0 0 0 0 0 5.3146 -0.3830 2.0325 C 0 0 0 0 0 0 5.9906 0.6382 1.9182 O 0 0 0 0 0 0 3.9019 -0.4336 1.5277 C 0 0 0 0 0 0 3.3612 -1.6324 0.9805 C 0 0 0 0 0 0 2.0339 -1.6737 0.4938 C 0 0 0 0 0 0 1.2756 -0.4950 0.5596 C 0 0 0 0 0 0 1.7976 0.6734 1.0732 C 0 0 0 0 0 0 3.1115 0.7419 1.5615 C 0 0 0 0 0 0 0.8625 1.6545 1.0113 O 0 0 0 0 0 0 -0.2734 1.0665 0.4311 C 0 0 0 0 0 0 -0.0034 -0.2851 0.1585 O 0 0 0 0 0 0 9.6445 -7.5843 6.9387 H 0 0 0 0 0 0 8.3919 -6.3491 6.9393 H 0 0 0 0 0 0 8.9542 -7.0629 5.4069 H 0 0 0 0 0 0 7.9449 -4.9666 5.0916 H 0 0 0 0 0 0 9.4389 -1.1158 3.8681 H 0 0 0 0 0 0 12.8428 -3.1172 6.0520 H 0 0 0 0 0 0 6.4583 -3.5222 3.8750 H 0 0 0 0 0 0 5.0909 -2.2598 2.7742 H 0 0 0 0 0 0 3.9648 -2.5256 0.9129 H 0 0 0 0 0 0 1.6144 -2.5764 0.0749 H 0 0 0 0 0 0 3.5071 1.6688 1.9527 H 0 0 0 0 0 0 -0.5187 1.5849 -0.4966 H 0 0 0 0 0 0 -1.1160 1.1410 1.1195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00487273 > 25.8221 > 7.96005e-05 > 1 > ZINC00487273-381 $$$$ ZINC00487328 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.3201 8.3413 4.8461 C 0 0 0 0 0 0 7.0101 7.6138 3.5545 C 0 0 0 0 0 0 7.3806 8.1777 2.3170 C 0 0 0 0 0 0 7.0744 7.5085 1.1171 C 0 0 0 0 0 0 6.4047 6.2696 1.1502 C 0 0 0 0 0 0 6.0440 5.6872 2.3877 C 0 0 0 0 0 0 6.3370 6.3748 3.5853 C 0 0 0 0 0 0 5.3188 4.3752 2.4405 C 0 0 0 0 0 0 4.4844 4.1384 3.3111 O 0 0 0 0 0 0 5.7151 3.4708 1.5377 N 0 0 0 0 0 0 5.0482 2.2066 1.2324 C 0 0 0 0 0 0 3.5828 2.4246 0.9771 C 0 0 0 0 0 0 3.1397 3.0407 -0.1222 N 0 0 0 0 0 0 1.7686 3.0479 -0.0096 N 0 0 0 0 0 0 1.5035 2.4382 1.1468 C 0 0 0 0 0 0 2.6002 2.0185 1.8095 N 0 0 0 0 0 0 2.6908 1.3174 3.0816 C 0 0 0 0 0 0 2.8400 -0.1789 2.8972 C 0 0 0 0 0 0 3.8801 -0.8982 3.3452 C 0 0 0 0 0 0 -0.1819 2.1776 1.7525 S 0 0 0 0 0 0 8.2187 8.9505 4.7455 H 0 0 0 0 0 0 6.4900 8.9940 5.1172 H 0 0 0 0 0 0 7.4819 7.6352 5.6611 H 0 0 0 0 0 0 7.8895 9.1304 2.2824 H 0 0 0 0 0 0 7.3446 7.9518 0.1695 H 0 0 0 0 0 0 6.1540 5.7829 0.2185 H 0 0 0 0 0 0 6.0395 5.9433 4.5313 H 0 0 0 0 0 0 6.4350 3.7719 0.9024 H 0 0 0 0 0 0 5.2009 1.5017 2.0485 H 0 0 0 0 0 0 5.4966 1.7671 0.3417 H 0 0 0 0 0 0 3.5251 1.7213 3.6553 H 0 0 0 0 0 0 1.7972 1.5193 3.6722 H 0 0 0 0 0 0 2.0392 -0.6770 2.3677 H 0 0 0 0 0 0 4.6963 -0.4365 3.8823 H 0 0 0 0 0 0 3.9283 -1.9655 3.1825 H 0 0 0 0 0 0 -0.7545 2.8582 0.7560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00487328 > -25.3545 > 0.000102068 > 1 > ZINC00487328-382 $$$$ ZINC00487329 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1142 1.2553 -1.0484 C 0 0 0 0 0 0 -0.9493 2.0265 -0.4635 C 0 0 0 0 0 0 0.0634 1.3504 0.2463 C 0 0 0 0 0 0 1.1518 2.0681 0.7775 C 0 0 0 0 0 0 1.2258 3.4648 0.6110 C 0 0 0 0 0 0 0.2032 4.1549 -0.0809 C 0 0 0 0 0 0 -0.8742 3.4252 -0.6280 C 0 0 0 0 0 0 0.2727 5.6402 -0.2760 C 0 0 0 0 0 0 -0.1530 6.1768 -1.2974 O 0 0 0 0 0 0 0.7480 6.3313 0.7670 N 0 0 0 0 0 0 1.1146 7.7439 0.7351 C 0 0 1 0 0 0 0.2165 8.3050 0.4792 H 0 0 0 0 0 0 1.5790 8.2209 2.1186 C 0 0 0 0 0 0 2.1632 7.9597 -0.3282 C 0 0 0 0 0 0 3.3671 7.3804 -0.2685 N 0 0 0 0 0 0 4.0331 7.7998 -1.3960 N 0 0 0 0 0 0 3.1710 8.5817 -2.0471 C 0 0 0 0 0 0 1.9791 8.7178 -1.4310 N 0 0 0 0 0 0 0.8142 9.4781 -1.8597 C 0 0 0 0 0 0 0.7354 10.8323 -1.1842 C 0 0 0 0 0 0 0.8180 12.0042 -1.8317 C 0 0 0 0 0 0 3.5786 9.3943 -3.6124 S 0 0 0 0 0 0 -2.9326 1.2073 -0.3299 H 0 0 0 0 0 0 -2.4808 1.7354 -1.9563 H 0 0 0 0 0 0 -1.8192 0.2371 -1.3035 H 0 0 0 0 0 0 0.0158 0.2787 0.3766 H 0 0 0 0 0 0 1.9359 1.5445 1.3052 H 0 0 0 0 0 0 2.0816 3.9966 1.0018 H 0 0 0 0 0 0 -1.6453 3.9487 -1.1764 H 0 0 0 0 0 0 1.0509 5.7897 1.5586 H 0 0 0 0 0 0 0.8028 8.0777 2.8704 H 0 0 0 0 0 0 2.4710 7.6848 2.4457 H 0 0 0 0 0 0 1.8268 9.2826 2.0960 H 0 0 0 0 0 0 0.8419 9.5975 -2.9430 H 0 0 0 0 0 0 -0.0895 8.9048 -1.6525 H 0 0 0 0 0 0 0.6054 10.8321 -0.1114 H 0 0 0 0 0 0 0.7557 12.9418 -1.2984 H 0 0 0 0 0 0 0.9508 12.0465 -2.9036 H 0 0 0 0 0 0 4.7906 8.8404 -3.7019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 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 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00487329 > 11_S_10_14_13_12 > -23.8885 > 9.72875e-05 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC00487329-383 $$$$ ZINC00487330 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9716 1.0644 1.0589 C 0 0 0 0 0 0 -0.8689 1.9111 0.4582 C 0 0 0 0 0 0 0.1156 1.3178 -0.3576 C 0 0 0 0 0 0 1.1506 2.1037 -0.8990 C 0 0 0 0 0 0 1.1999 3.4863 -0.6343 C 0 0 0 0 0 0 0.2066 4.0936 0.1685 C 0 0 0 0 0 0 -0.8159 3.2951 0.7247 C 0 0 0 0 0 0 0.2533 5.5618 0.4700 C 0 0 0 0 0 0 -0.1087 6.0092 1.5565 O 0 0 0 0 0 0 0.6343 6.3416 -0.5485 N 0 0 0 0 0 0 0.9835 7.7537 -0.4253 C 0 0 2 0 0 0 0.1218 8.2537 0.0170 H 0 0 0 0 0 0 1.2494 8.3692 -1.8057 C 0 0 0 0 0 0 2.1702 7.8909 0.4965 C 0 0 0 0 0 0 3.2845 7.1660 0.3439 N 0 0 0 0 0 0 4.1233 7.5621 1.3590 N 0 0 0 0 0 0 3.4489 8.4948 2.0323 C 0 0 0 0 0 0 2.2270 8.7615 1.5278 N 0 0 0 0 0 0 1.2440 9.7266 1.9974 C 0 0 0 0 0 0 0.3091 9.1334 3.0314 C 0 0 0 0 0 0 0.1955 9.5780 4.2919 C 0 0 0 0 0 0 4.1250 9.3366 3.4848 S 0 0 0 0 0 0 -1.6661 0.6895 2.0360 H 0 0 0 0 0 0 -2.8846 1.6470 1.1847 H 0 0 0 0 0 0 -2.2019 0.2119 0.4194 H 0 0 0 0 0 0 0.0886 0.2569 -0.5609 H 0 0 0 0 0 0 1.9139 1.6429 -1.5092 H 0 0 0 0 0 0 2.0166 4.0705 -1.0344 H 0 0 0 0 0 0 -1.5612 3.7540 1.3598 H 0 0 0 0 0 0 0.9001 5.8678 -1.3950 H 0 0 0 0 0 0 0.3815 8.2728 -2.4582 H 0 0 0 0 0 0 1.4798 9.4312 -1.7157 H 0 0 0 0 0 0 2.0983 7.8909 -2.2961 H 0 0 0 0 0 0 1.7656 10.5895 2.4128 H 0 0 0 0 0 0 0.6676 10.1037 1.1534 H 0 0 0 0 0 0 -0.2962 8.2951 2.7142 H 0 0 0 0 0 0 0.7831 10.4095 4.6536 H 0 0 0 0 0 0 -0.4895 9.1096 4.9841 H 0 0 0 0 0 0 5.2337 8.5928 3.5266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 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 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00487330 > 11_R_10_14_13_12 > -24.1492 > 4.7076e-05 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC00487330-384 $$$$ ZINC00487347 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.1421 -4.0416 -0.0410 C 0 0 0 0 0 0 0.2050 -2.5331 -0.1617 C 0 0 0 0 0 0 -0.7493 -1.8449 -0.9379 C 0 0 0 0 0 0 -0.6888 -0.4422 -1.0518 C 0 0 0 0 0 0 0.3158 0.2875 -0.3808 C 0 0 0 0 0 0 1.2806 -0.4088 0.3838 C 0 0 0 0 0 0 1.2213 -1.8118 0.4969 C 0 0 0 0 0 0 0.3736 1.7796 -0.5205 C 0 0 0 0 0 0 0.0354 2.3430 -1.5600 O 0 0 0 0 0 0 0.7343 2.4429 0.5846 N 0 0 0 0 0 0 1.0735 3.8619 0.6329 C 0 0 1 0 0 0 0.1925 4.4158 0.3106 H 0 0 0 0 0 0 1.3950 4.2998 2.0690 C 0 0 0 0 0 0 2.2136 4.1313 -0.3180 C 0 0 0 0 0 0 3.4178 3.5710 -0.1623 N 0 0 0 0 0 0 4.1791 4.0396 -1.2071 N 0 0 0 0 0 0 3.3670 4.8283 -1.9121 C 0 0 0 0 0 0 2.1196 4.9231 -1.4085 N 0 0 0 0 0 0 0.9854 5.6774 -1.9218 C 0 0 0 0 0 0 0.8156 7.0065 -1.2138 C 0 0 0 0 0 0 0.9356 8.2009 -1.8126 C 0 0 0 0 0 0 3.9046 5.7002 -3.4045 S 0 0 0 0 0 0 -0.2853 -4.4864 -0.9401 H 0 0 0 0 0 0 1.1377 -4.4631 0.1005 H 0 0 0 0 0 0 -0.4764 -4.3254 0.8107 H 0 0 0 0 0 0 -1.5280 -2.3881 -1.4539 H 0 0 0 0 0 0 -1.4175 0.0790 -1.6570 H 0 0 0 0 0 0 2.0835 0.1240 0.8733 H 0 0 0 0 0 0 1.9653 -2.3318 1.0833 H 0 0 0 0 0 0 0.9723 1.8801 1.3836 H 0 0 0 0 0 0 1.6222 5.3658 2.1041 H 0 0 0 0 0 0 0.5540 4.1181 2.7384 H 0 0 0 0 0 0 2.2626 3.7684 2.4624 H 0 0 0 0 0 0 1.1132 5.8339 -2.9931 H 0 0 0 0 0 0 0.0779 5.0821 -1.8202 H 0 0 0 0 0 0 0.5845 6.9678 -0.1589 H 0 0 0 0 0 0 1.1686 8.2816 -2.8650 H 0 0 0 0 0 0 0.8041 9.1187 -1.2580 H 0 0 0 0 0 0 5.1305 5.1702 -3.3959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 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 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00487347 > 11_S_10_14_13_12 > -23.8379 > 6.45108e-05 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC00487347-385 $$$$ ZINC00487348 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.6549 -0.4625 -0.1641 C 0 0 0 0 0 0 2.3708 0.3119 0.0486 C 0 0 0 0 0 0 1.3686 -0.1995 0.8977 C 0 0 0 0 0 0 0.1780 0.5252 1.1019 C 0 0 0 0 0 0 -0.0277 1.7607 0.4515 C 0 0 0 0 0 0 0.9892 2.2796 -0.3831 C 0 0 0 0 0 0 2.1807 1.5559 -0.5864 C 0 0 0 0 0 0 -1.2956 2.5261 0.6864 C 0 0 0 0 0 0 -1.8717 2.5020 1.7723 O 0 0 0 0 0 0 -1.7872 3.1589 -0.3852 N 0 0 0 0 0 0 -2.8592 4.1489 -0.3435 C 0 0 2 0 0 0 -3.7156 3.6661 0.1275 H 0 0 0 0 0 0 -3.2591 4.5758 -1.7623 C 0 0 0 0 0 0 -2.4181 5.3201 0.4995 C 0 0 0 0 0 0 -1.2458 5.9374 0.3121 N 0 0 0 0 0 0 -1.1996 6.9347 1.2577 N 0 0 0 0 0 0 -2.3476 6.8395 1.9293 C 0 0 0 0 0 0 -3.1637 5.8612 1.4874 N 0 0 0 0 0 0 -4.4865 5.4966 1.9729 C 0 0 0 0 0 0 -4.4244 4.4698 3.0851 C 0 0 0 0 0 0 -4.8801 4.6747 4.3300 C 0 0 0 0 0 0 -2.7744 7.9396 3.3018 S 0 0 0 0 0 0 4.0711 -0.2637 -1.1520 H 0 0 0 0 0 0 4.3939 -0.1763 0.5846 H 0 0 0 0 0 0 3.4805 -1.5357 -0.0826 H 0 0 0 0 0 0 1.5097 -1.1449 1.4015 H 0 0 0 0 0 0 -0.5833 0.1324 1.7615 H 0 0 0 0 0 0 0.8726 3.2444 -0.8562 H 0 0 0 0 0 0 2.9519 1.9658 -1.2229 H 0 0 0 0 0 0 -1.2362 3.1038 -1.2249 H 0 0 0 0 0 0 -4.0808 5.2920 -1.7316 H 0 0 0 0 0 0 -2.4275 5.0544 -2.2814 H 0 0 0 0 0 0 -3.5855 3.7227 -2.3573 H 0 0 0 0 0 0 -4.9966 6.3962 2.3193 H 0 0 0 0 0 0 -5.0865 5.1113 1.1493 H 0 0 0 0 0 0 -3.9771 3.5160 2.8405 H 0 0 0 0 0 0 -4.8045 3.9015 5.0810 H 0 0 0 0 0 0 -5.3304 5.6130 4.6202 H 0 0 0 0 0 0 -1.5898 8.5567 3.3097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 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 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00487348 > 11_R_10_14_13_12 > -24.1068 > 0.00010072 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC00487348-386 $$$$ ZINC00497871 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0488 5.8760 0.5019 C 0 0 0 0 0 0 2.1742 4.3519 0.5684 C 0 0 0 0 0 0 3.1300 3.8950 1.1944 O 0 0 0 0 0 0 1.2420 3.5798 -0.0552 N 0 0 0 0 0 0 0.0874 4.2039 -0.7151 C 0 0 0 0 0 0 1.2741 2.1479 -0.0047 C 0 0 0 0 0 0 0.0925 1.4257 0.2820 C 0 0 0 0 0 0 0.1009 0.0183 0.3142 C 0 0 0 0 0 0 1.2822 -0.7010 0.0475 C 0 0 0 0 0 0 2.4706 0.0175 -0.2272 C 0 0 0 0 0 0 2.4632 1.4249 -0.2617 C 0 0 0 0 0 0 1.2320 -2.0968 0.1121 N 0 0 0 0 0 0 1.8020 -2.7939 -0.7881 C 0 0 0 0 0 0 1.8387 -4.2785 -0.8229 C 0 0 0 0 0 0 2.4968 -4.8962 -1.9102 C 0 0 0 0 0 0 2.5708 -6.2973 -2.0106 C 0 0 0 0 0 0 1.9863 -7.1067 -1.0221 C 0 0 0 0 0 0 1.3275 -6.5103 0.0678 C 0 0 0 0 0 0 1.2505 -5.1077 0.1734 C 0 0 0 0 0 0 0.5987 -4.5910 1.2558 O 0 0 0 0 0 0 3.5183 -7.1436 -3.5789 Br 0 0 0 0 0 0 1.0835 6.2086 0.8825 H 0 0 0 0 0 0 2.8225 6.3423 1.1124 H 0 0 0 0 0 0 2.1759 6.2302 -0.5205 H 0 0 0 0 0 0 -0.6058 4.6083 0.0234 H 0 0 0 0 0 0 0.3891 5.0065 -1.3884 H 0 0 0 0 0 0 -0.4597 3.4897 -1.3313 H 0 0 0 0 0 0 -0.8305 1.9440 0.4960 H 0 0 0 0 0 0 -0.8114 -0.5121 0.5460 H 0 0 0 0 0 0 3.4032 -0.4983 -0.4022 H 0 0 0 0 0 0 3.3847 1.9458 -0.4789 H 0 0 0 0 0 0 2.3084 -2.2981 -1.6220 H 0 0 0 0 0 0 2.9547 -4.2986 -2.6848 H 0 0 0 0 0 0 2.0441 -8.1824 -1.1006 H 0 0 0 0 0 0 0.8778 -7.1310 0.8295 H 0 0 0 0 0 0 0.6119 -3.6370 1.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC00497871 > 22.4586 > 8.67469e-05 > 1 > ZINC00497871-387 $$$$ ZINC00498961 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6700 5.6347 -1.4834 C 0 0 0 0 0 0 -0.5942 5.2396 -0.0279 C 0 0 0 0 0 0 -0.5828 3.9964 0.3259 N 0 0 0 0 0 0 -0.5244 3.6661 1.6862 C 0 0 0 0 0 0 -0.4887 4.6144 2.6446 C 0 0 0 0 0 0 -0.5052 6.0970 2.3017 C 0 0 2 0 0 0 -1.4329 6.4792 2.7279 H 0 0 0 0 0 0 -0.5617 6.3086 0.8567 N 0 0 0 0 0 0 0.6137 6.6974 2.8806 O 0 0 0 0 0 0 0.4665 8.0547 3.1855 C 0 0 0 0 0 0 -0.4873 8.2464 4.2569 N 0 0 0 0 0 0 -0.1816 8.0696 5.5514 C 0 0 0 0 0 0 0.9688 7.9165 5.9554 O 0 0 0 0 0 0 -1.3012 8.1331 6.5160 C 0 0 0 0 0 0 -1.2804 8.3149 7.8748 C 0 0 0 0 0 0 -2.5787 8.2930 8.4668 C 0 0 0 0 0 0 -3.5776 8.0837 7.5513 C 0 0 0 0 0 0 -2.9396 7.9016 5.9386 S 0 0 0 0 0 0 -0.5073 1.9379 2.0751 S 0 0 0 0 0 0 -0.4724 1.1018 0.4654 C 0 0 0 0 0 0 -0.6427 4.7501 -2.1213 H 0 0 0 0 0 0 -1.5971 6.1701 -1.6878 H 0 0 0 0 0 0 0.1748 6.2689 -1.7524 H 0 0 0 0 0 0 -0.4404 4.3434 3.6894 H 0 0 0 0 0 0 -0.6773 7.2585 0.5483 H 0 0 0 0 0 0 1.4363 8.4445 3.5053 H 0 0 0 0 0 0 0.1400 8.6298 2.3193 H 0 0 0 0 0 0 -1.4555 8.3812 4.0158 H 0 0 0 0 0 0 -0.3767 8.4587 8.4502 H 0 0 0 0 0 0 -2.7280 8.4246 9.5293 H 0 0 0 0 0 0 -4.6426 8.0156 7.7251 H 0 0 0 0 0 0 -0.4455 0.0215 0.6027 H 0 0 0 0 0 0 0.4110 1.4023 -0.0982 H 0 0 0 0 0 0 -1.3593 1.3562 -0.1149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00498961 > 6_R_9_8_5_7 > -34.6871 > 0.000121201 > 1 > 6_R_9_8_5_7 > 6_R_9_8_5_7 > ZINC00498961-388 $$$$ ZINC00498961 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.0969 5.9249 -1.1678 C 0 0 0 0 0 0 -1.0051 5.4141 0.0678 C 0 0 0 0 0 0 -0.6709 4.0646 0.2276 N 0 0 0 0 0 0 -0.7861 3.4584 1.3442 C 0 0 0 0 0 0 -1.3408 4.1466 2.5781 C 0 0 0 0 0 0 -1.0634 5.6594 2.5765 C 0 0 2 0 0 0 -1.8061 6.1563 3.2007 H 0 0 0 0 0 0 -1.2060 6.1659 1.2197 N 0 0 0 0 0 0 0.2129 5.8567 3.1148 O 0 0 0 0 0 0 0.5752 7.1887 3.3471 C 0 0 0 0 0 0 -0.2799 7.8091 4.3367 N 0 0 0 0 0 0 -0.1419 7.6099 5.6563 C 0 0 0 0 0 0 0.8142 7.0174 6.1509 O 0 0 0 0 0 0 -1.1799 8.1968 6.5320 C 0 0 0 0 0 0 -1.1579 8.4324 7.8825 C 0 0 0 0 0 0 -2.3718 8.9973 8.3764 C 0 0 0 0 0 0 -3.3128 9.1776 7.3957 C 0 0 0 0 0 0 -2.7258 8.6487 5.8411 S 0 0 0 0 0 0 -0.3227 1.7275 1.5228 S 0 0 0 0 0 0 0.3048 1.3097 -0.1270 C 0 0 0 0 0 0 -2.4200 3.9955 2.5897 H 0 0 0 0 0 0 -0.9228 5.3038 -2.0352 H 0 0 0 0 0 0 -1.3425 6.9614 -1.3424 H 0 0 0 0 0 0 -0.9369 3.7022 3.4883 H 0 0 0 0 0 0 -1.4406 7.1415 1.1212 H 0 0 0 0 0 0 1.6047 7.2063 3.7131 H 0 0 0 0 0 0 0.5375 7.7774 2.4303 H 0 0 0 0 0 0 -1.0895 8.3131 4.0146 H 0 0 0 0 0 0 -0.3118 8.2144 8.5189 H 0 0 0 0 0 0 -2.5081 9.2427 9.4203 H 0 0 0 0 0 0 -4.3120 9.5792 7.4916 H 0 0 0 0 0 0 0.6319 0.2711 -0.1554 H 0 0 0 0 0 0 1.1507 1.9483 -0.3827 H 0 0 0 0 0 0 -0.4739 1.4508 -0.8767 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00498961 > 6_R_9_8_5_7 > -29.7588 > 0.000120184 > 1 > 6_R_9_8_5_7 > 6_R_9_8_5_7 > ZINC00498961-389 $$$$ ZINC00502653 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.6788 11.5518 -0.0524 C 0 0 0 0 0 0 3.9203 10.0599 -0.3242 C 0 0 1 0 0 0 3.9170 9.9102 -1.4053 H 0 0 0 0 0 0 5.3024 9.6034 0.1893 C 0 0 0 0 0 0 5.5996 8.1242 -0.1315 C 0 0 0 0 0 0 4.4223 7.2171 0.1289 C 0 0 0 0 0 0 3.1661 7.7362 0.3027 C 0 0 0 0 0 0 1.9871 6.4981 0.5793 S 0 0 0 0 0 0 3.1952 5.2300 0.4327 C 0 0 0 0 0 0 4.4511 5.7797 0.2118 C 0 0 0 0 0 0 5.7124 4.9767 0.0384 C 0 0 0 0 0 0 6.7036 5.3724 -0.5671 O 0 0 0 0 0 0 5.7239 3.8002 0.6480 N 0 0 0 0 0 0 2.8357 3.9048 0.5878 N 0 0 0 0 0 0 1.7954 3.4598 0.0070 C 0 0 0 0 0 0 1.3084 2.0932 0.1045 C 0 0 0 0 0 0 0.1988 1.5533 -0.4952 C 0 0 0 0 0 0 0.0116 0.1728 -0.1861 C 0 0 0 0 0 0 0.9819 -0.3219 0.6460 C 0 0 0 0 0 0 2.1498 0.9019 1.0684 S 0 0 0 0 0 0 2.7985 9.1833 0.2696 C 0 0 0 0 0 0 4.4476 12.1664 -0.5216 H 0 0 0 0 0 0 2.7151 11.8719 -0.4498 H 0 0 0 0 0 0 3.6868 11.7683 1.0164 H 0 0 0 0 0 0 5.3306 9.7362 1.2718 H 0 0 0 0 0 0 6.0960 10.2317 -0.2161 H 0 0 0 0 0 0 6.4682 7.8072 0.4465 H 0 0 0 0 0 0 5.8895 8.0381 -1.1793 H 0 0 0 0 0 0 4.8486 3.5082 1.0660 H 0 0 0 0 0 0 6.5343 3.2106 0.5867 H 0 0 0 0 0 0 1.1948 4.1130 -0.6330 H 0 0 0 0 0 0 -0.4788 2.0953 -1.1391 H 0 0 0 0 0 0 -0.8168 -0.3994 -0.5798 H 0 0 0 0 0 0 1.0859 -1.3242 1.0378 H 0 0 0 0 0 0 1.8766 9.3222 -0.2963 H 0 0 0 0 0 0 2.5830 9.5039 1.2895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00502653 > 2_S_21_4_1_3 > 2.85802 > 0.000112648 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC00502653-390 $$$$ ZINC00502655 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -8.0913 7.4454 0.0281 C 0 0 0 0 0 0 -7.4061 6.1080 -0.2876 C 0 0 2 0 0 0 -7.6417 5.8447 -1.3202 H 0 0 0 0 0 0 -7.9404 4.9687 0.6049 C 0 0 0 0 0 0 -7.3178 3.5967 0.2713 C 0 0 0 0 0 0 -5.8332 3.6638 0.0013 C 0 0 0 0 0 0 -5.2155 4.8716 -0.1957 C 0 0 0 0 0 0 -3.5253 4.6906 -0.5238 S 0 0 0 0 0 0 -3.6217 2.9431 -0.3721 C 0 0 0 0 0 0 -4.9308 2.5470 -0.1287 C 0 0 0 0 0 0 -5.3708 1.1118 0.0047 C 0 0 0 0 0 0 -6.3837 0.7486 0.5935 O 0 0 0 0 0 0 -4.6149 0.2262 -0.6277 N 0 0 0 0 0 0 -2.4917 2.1698 -0.5575 N 0 0 0 0 0 0 -1.4038 2.4969 0.0144 C 0 0 0 0 0 0 -0.1476 1.7755 -0.1119 C 0 0 0 0 0 0 1.0548 2.0753 0.4769 C 0 0 0 0 0 0 2.0892 1.1522 0.1385 C 0 0 0 0 0 0 1.6610 0.1599 -0.7046 C 0 0 0 0 0 0 -0.0273 0.3394 -1.1016 S 0 0 0 0 0 0 -5.8727 6.2118 -0.1705 C 0 0 0 0 0 0 -7.7301 8.2362 -0.6302 H 0 0 0 0 0 0 -9.1711 7.3751 -0.1058 H 0 0 0 0 0 0 -7.9035 7.7564 1.0563 H 0 0 0 0 0 0 -7.7079 5.2090 1.6433 H 0 0 0 0 0 0 -9.0272 4.9016 0.5449 H 0 0 0 0 0 0 -7.5335 2.9185 1.0967 H 0 0 0 0 0 0 -7.8200 3.1787 -0.6017 H 0 0 0 0 0 0 -3.7591 0.5843 -1.0353 H 0 0 0 0 0 0 -4.8500 -0.7494 -0.5962 H 0 0 0 0 0 0 -1.3626 3.3731 0.6683 H 0 0 0 0 0 0 1.2270 2.9167 1.1326 H 0 0 0 0 0 0 3.0958 1.2483 0.5204 H 0 0 0 0 0 0 2.2272 -0.6632 -1.1178 H 0 0 0 0 0 0 -5.6069 6.7076 0.7638 H 0 0 0 0 0 0 -5.4785 6.8366 -0.9729 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 21 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 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 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00502655 > 2_R_21_4_1_3 > 3.16175 > 6.49195e-05 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC00502655-391 $$$$ ZINC00503149 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.3057 4.9061 -1.5925 C 0 0 0 0 0 0 -4.2884 4.1956 -0.9258 C 0 0 0 0 0 0 -4.0729 4.3696 0.4551 C 0 0 0 0 0 0 -4.8990 5.2747 1.1656 C 0 0 0 0 0 0 -5.9166 5.9849 0.4975 C 0 0 0 0 0 0 -6.1331 5.8102 -0.8885 C 0 0 0 0 0 0 -7.2011 6.5564 -1.5863 N 0 3 0 0 0 0 -7.3471 6.3676 -2.7896 O 0 0 0 0 0 0 -7.8907 7.3292 -0.9289 O 0 5 0 0 0 0 -3.0572 3.6349 1.0238 O 0 0 0 0 0 0 -2.8187 3.7829 2.4254 C 0 0 0 0 0 0 -1.6615 2.8764 2.8515 C 0 0 0 0 0 0 -1.3844 2.8012 4.0463 O 0 0 0 0 0 0 -1.0574 2.2262 1.8389 N 0 0 0 0 0 0 -0.0159 1.3537 1.7835 C 0 0 0 0 0 0 1.0411 0.9463 3.0233 S 0 0 0 0 0 0 0.1467 0.9641 0.4778 N 0 0 0 0 0 0 1.4418 0.5401 -0.0860 C 0 0 0 0 0 0 1.4761 -0.9823 -0.3060 C 0 0 0 0 0 0 0.3036 -1.4357 -1.1860 C 0 0 0 0 0 0 -1.0297 -0.9227 -0.6245 C 0 0 0 0 0 0 -0.9946 0.5983 -0.3877 C 0 0 0 0 0 0 -5.4510 4.7548 -2.6527 H 0 0 0 0 0 0 -3.6675 3.5094 -1.4836 H 0 0 0 0 0 0 -4.7773 5.4465 2.2246 H 0 0 0 0 0 0 -6.5370 6.6712 1.0563 H 0 0 0 0 0 0 -3.7049 3.5063 2.9988 H 0 0 0 0 0 0 -2.5568 4.8143 2.6663 H 0 0 0 0 0 0 -1.4865 2.4234 0.9492 H 0 0 0 0 0 0 1.5748 1.0453 -1.0431 H 0 0 0 0 0 0 2.2901 0.8555 0.5225 H 0 0 0 0 0 0 1.4335 -1.4914 0.6584 H 0 0 0 0 0 0 2.4223 -1.2725 -0.7641 H 0 0 0 0 0 0 0.2885 -2.5237 -1.2618 H 0 0 0 0 0 0 0.4424 -1.0566 -2.1993 H 0 0 0 0 0 0 -1.2467 -1.4323 0.3157 H 0 0 0 0 0 0 -1.8420 -1.1775 -1.3063 H 0 0 0 0 0 0 -1.9621 0.9029 0.0118 H 0 0 0 0 0 0 -0.8831 1.1156 -1.3417 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 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 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 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00503149 > 23.7662 > 8.91068e-05 > 1 > ZINC00503149-392 $$$$ ZINC00503150 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.0219 1.5737 1.5985 C 0 0 0 0 0 0 3.0954 2.8615 1.0327 C 0 0 0 0 0 0 2.6786 3.0932 -0.2928 C 0 0 0 0 0 0 2.1827 2.0036 -1.0504 C 0 0 0 0 0 0 2.1097 0.7154 -0.4835 C 0 0 0 0 0 0 2.5278 0.4837 0.8468 C 0 0 0 0 0 0 2.4502 -0.8683 1.4387 N 0 3 0 0 0 0 2.8270 -1.0150 2.5969 O 0 0 0 0 0 0 2.0132 -1.7797 0.7433 O 0 5 0 0 0 0 2.7863 4.3820 -0.7661 O 0 0 0 0 0 0 2.3039 4.6571 -2.0831 C 0 0 0 0 0 0 2.4721 6.1444 -2.4033 C 0 0 0 0 0 0 2.0988 6.5502 -3.5015 O 0 0 0 0 0 0 3.0437 6.8735 -1.4259 N 0 0 0 0 0 0 3.3415 8.1957 -1.3046 C 0 0 0 0 0 0 2.8852 9.4415 -2.3360 S 0 0 0 0 0 0 3.9700 8.3949 -0.0988 N 0 0 0 0 0 0 4.9495 7.4227 0.4257 C 0 0 0 0 0 0 4.3457 6.5419 1.5354 C 0 0 0 0 0 0 4.2446 7.2448 2.8960 C 0 0 0 0 0 0 3.4680 8.5705 2.8707 C 0 0 0 0 0 0 4.2027 9.6804 2.0990 C 0 0 0 0 0 0 3.9249 9.7043 0.5821 C 0 0 0 0 0 0 3.3474 1.4230 2.6180 H 0 0 0 0 0 0 3.4748 3.6785 1.6282 H 0 0 0 0 0 0 1.8509 2.1227 -2.0709 H 0 0 0 0 0 0 1.7285 -0.1032 -1.0775 H 0 0 0 0 0 0 2.8589 4.0805 -2.8246 H 0 0 0 0 0 0 1.2459 4.4039 -2.1673 H 0 0 0 0 0 0 3.3071 6.3154 -0.6291 H 0 0 0 0 0 0 5.3335 6.7936 -0.3797 H 0 0 0 0 0 0 5.8300 7.9478 0.7980 H 0 0 0 0 0 0 4.9727 5.6577 1.6576 H 0 0 0 0 0 0 3.3618 6.1733 1.2456 H 0 0 0 0 0 0 5.2462 7.4198 3.2915 H 0 0 0 0 0 0 3.7640 6.5674 3.6032 H 0 0 0 0 0 0 3.3400 8.9009 3.9024 H 0 0 0 0 0 0 2.4607 8.4276 2.4769 H 0 0 0 0 0 0 5.2751 9.6235 2.2892 H 0 0 0 0 0 0 3.8968 10.6468 2.5019 H 0 0 0 0 0 0 4.6178 10.3896 0.0912 H 0 0 0 0 0 0 2.9292 10.1322 0.4512 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 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 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00503150 > 22.9575 > 0.000121926 > 1 > ZINC00503150-393 $$$$ ZINC00503853 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 7.6885 -3.4516 -3.7710 C 0 0 0 0 0 0 7.2686 -2.0904 -3.2062 C 0 0 0 0 0 0 8.2217 -1.5904 -2.1101 C 0 0 0 0 0 0 7.8388 -0.2782 -1.6075 N 0 0 0 0 0 0 6.9932 0.0570 -0.6091 C 0 0 0 0 0 0 6.9155 1.3750 -0.3912 N 0 0 0 0 0 0 7.7372 1.9525 -1.3304 N 0 0 0 0 0 0 8.2480 0.9366 -2.0264 C 0 0 0 0 0 0 9.3997 1.1718 -3.4023 S 0 0 0 0 0 0 6.2285 -0.9495 0.2155 C 0 0 1 0 0 0 6.2376 -1.9128 -0.2949 H 0 0 0 0 0 0 6.8365 -1.1303 1.6129 C 0 0 0 0 0 0 4.8298 -0.5394 0.3120 N 0 0 0 0 0 0 4.0156 -0.3419 -0.7319 C 0 0 0 0 0 0 4.2700 -0.7395 -1.8668 O 0 0 0 0 0 0 2.7092 0.3194 -0.4073 C 0 0 0 0 0 0 1.5340 -0.0787 -1.0809 C 0 0 0 0 0 0 0.3021 0.5414 -0.7935 C 0 0 0 0 0 0 0.2396 1.5737 0.1620 C 0 0 0 0 0 0 1.4102 1.9913 0.8236 C 0 0 0 0 0 0 2.6423 1.3704 0.5374 C 0 0 0 0 0 0 8.6828 -3.4055 -4.2164 H 0 0 0 0 0 0 7.7020 -4.2163 -2.9939 H 0 0 0 0 0 0 6.9943 -3.7793 -4.5455 H 0 0 0 0 0 0 6.2541 -2.1654 -2.8141 H 0 0 0 0 0 0 7.2264 -1.3622 -4.0178 H 0 0 0 0 0 0 9.2403 -1.5339 -2.4954 H 0 0 0 0 0 0 8.2592 -2.2936 -1.2783 H 0 0 0 0 0 0 9.3256 2.5052 -3.3707 H 0 0 0 0 0 0 6.8386 -0.1914 2.1682 H 0 0 0 0 0 0 6.2844 -1.8684 2.1949 H 0 0 0 0 0 0 7.8700 -1.4704 1.5421 H 0 0 0 0 0 0 4.5093 -0.1843 1.1966 H 0 0 0 0 0 0 1.5804 -0.8644 -1.8225 H 0 0 0 0 0 0 -0.5931 0.2286 -1.3115 H 0 0 0 0 0 0 -0.7043 2.0531 0.3782 H 0 0 0 0 0 0 1.3648 2.7961 1.5433 H 0 0 0 0 0 0 3.5365 1.7214 1.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00503853 > 10_R_13_5_12_11 > -19.9391 > 9.65559e-05 > 1 > 10_R_13_5_12_11 > 10_R_13_5_12_11 > ZINC00503853-394 $$$$ ZINC00506103 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.4068 9.7344 -3.2360 C 0 0 0 0 0 0 6.2587 8.2344 -3.0875 C 0 0 0 0 0 0 7.0396 7.3652 -3.8755 C 0 0 0 0 0 0 6.8984 5.9702 -3.7406 C 0 0 0 0 0 0 5.9843 5.4297 -2.8108 C 0 0 0 0 0 0 5.1889 6.3065 -2.0363 C 0 0 0 0 0 0 5.3293 7.7016 -2.1715 C 0 0 0 0 0 0 5.8327 3.9419 -2.6937 C 0 0 0 0 0 0 5.9837 3.2034 -3.6648 O 0 0 0 0 0 0 5.5697 3.4874 -1.4674 N 0 0 0 0 0 0 5.2717 2.1017 -1.1427 C 0 0 0 0 0 0 3.8993 2.0730 -0.5504 C 0 0 0 0 0 0 3.6976 2.1092 0.7683 N 0 0 0 0 0 0 2.3329 2.0731 0.9325 N 0 0 0 0 0 0 1.8276 2.0302 -0.3003 C 0 0 0 0 0 0 2.7589 2.0447 -1.2762 N 0 0 0 0 0 0 2.5570 2.0298 -2.7195 C 0 0 0 0 0 0 2.0852 3.3697 -3.2527 C 0 0 0 0 0 0 2.6860 4.0527 -4.2385 C 0 0 0 0 0 0 0.0492 1.9640 -0.6292 S 0 0 0 0 0 0 5.7268 10.1050 -4.0033 H 0 0 0 0 0 0 6.1790 10.2437 -2.2991 H 0 0 0 0 0 0 7.4252 9.9985 -3.5224 H 0 0 0 0 0 0 7.7466 7.7623 -4.5898 H 0 0 0 0 0 0 7.4950 5.3092 -4.3540 H 0 0 0 0 0 0 4.4553 5.9195 -1.3438 H 0 0 0 0 0 0 4.7155 8.3607 -1.5741 H 0 0 0 0 0 0 5.4886 4.1604 -0.7217 H 0 0 0 0 0 0 5.9912 1.7432 -0.4059 H 0 0 0 0 0 0 5.3331 1.4276 -1.9979 H 0 0 0 0 0 0 3.4738 1.7261 -3.2240 H 0 0 0 0 0 0 1.8089 1.2723 -2.9562 H 0 0 0 0 0 0 1.1965 3.7842 -2.7975 H 0 0 0 0 0 0 3.5731 3.6764 -4.7288 H 0 0 0 0 0 0 2.2995 5.0044 -4.5735 H 0 0 0 0 0 0 -0.2953 1.9470 0.6614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00506103 > -22.9353 > 5.85655e-05 > 1 > ZINC00506103-395 $$$$ ZINC00509444 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2983 1.1765 0.1042 C 0 0 0 0 0 0 1.8510 -0.1238 -0.1965 C 0 0 0 0 0 0 0.4793 -0.3601 -0.4049 C 0 0 0 0 0 0 -0.4420 0.6999 -0.3131 C 0 0 0 0 0 0 -0.0068 2.0088 -0.0123 C 0 0 0 0 0 0 1.3771 2.2388 0.1964 C 0 0 0 0 0 0 -0.9730 2.9896 0.0591 O 0 0 0 0 0 0 -0.5672 4.3224 0.3610 C 0 0 0 0 0 0 -1.7929 5.2385 0.3892 C 0 0 0 0 0 0 -1.6442 6.4337 0.6344 O 0 0 0 0 0 0 -2.9721 4.6543 0.1373 N 0 0 0 0 0 0 -4.2528 5.2397 0.0960 C 0 0 0 0 0 0 -5.2870 4.4418 -0.1792 N 0 0 0 0 0 0 -6.4871 5.1378 -0.1900 N 0 0 0 0 0 0 -6.3262 6.4417 0.0774 C 0 0 0 0 0 0 -4.6618 6.9321 0.3693 S 0 0 0 0 0 0 -7.4665 7.4109 0.1259 C 0 0 0 0 0 0 -8.5275 7.1117 1.1873 C 0 0 0 0 0 0 -9.7869 7.8564 0.7176 C 0 0 0 0 0 0 -9.5573 8.2338 -0.7573 C 0 0 0 0 0 0 -8.2493 7.5551 -1.1789 C 0 0 0 0 0 0 -1.7592 0.4587 -0.5160 F 0 0 0 0 0 0 3.3513 1.3604 0.2646 H 0 0 0 0 0 0 2.5573 -0.9387 -0.2673 H 0 0 0 0 0 0 0.1264 -1.3541 -0.6361 H 0 0 0 0 0 0 1.7599 3.2206 0.4288 H 0 0 0 0 0 0 -0.0790 4.3661 1.3357 H 0 0 0 0 0 0 0.1272 4.6950 -0.3935 H 0 0 0 0 0 0 -2.9339 3.6620 -0.0470 H 0 0 0 0 0 0 -7.0447 8.3902 0.3579 H 0 0 0 0 0 0 -8.7393 6.0411 1.2029 H 0 0 0 0 0 0 -8.2091 7.3944 2.1912 H 0 0 0 0 0 0 -9.9492 8.7552 1.3141 H 0 0 0 0 0 0 -10.6715 7.2288 0.8349 H 0 0 0 0 0 0 -9.4546 9.3165 -0.8450 H 0 0 0 0 0 0 -10.3915 7.9361 -1.3940 H 0 0 0 0 0 0 -7.7030 8.1093 -1.9428 H 0 0 0 0 0 0 -8.4740 6.5673 -1.5851 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 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 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 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 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00509444 > 7.80878 > 4.23055e-05 > 1 > ZINC00509444-396 $$$$ ZINC00512648 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.2931 0.8919 -2.4633 C 0 0 0 0 0 0 -2.9637 0.5048 -1.1711 C 0 0 0 0 0 0 -4.2138 -0.0637 -1.1475 C 0 0 0 0 0 0 -4.7631 -0.3372 0.4769 S 0 0 0 0 0 0 -3.2888 0.3125 1.1618 C 0 0 0 0 0 0 -2.4164 0.6836 0.1534 C 0 0 0 0 0 0 -1.0591 1.2479 0.4581 C 0 0 0 0 0 0 -0.8248 1.9532 1.4354 O 0 0 0 0 0 0 -0.0762 0.8499 -0.3396 N 0 0 0 0 0 0 -3.0624 0.4461 2.4988 N 0 0 0 0 0 0 -3.7271 -0.0739 3.5439 C 0 0 0 0 0 0 -4.6746 -0.8530 3.4517 O 0 0 0 0 0 0 -3.1543 0.3878 4.7970 C 0 0 0 0 0 0 -3.6574 -0.0350 5.9744 C 0 0 0 0 0 0 -3.1843 0.3457 7.3170 C 0 0 0 0 0 0 -2.1138 1.2483 7.5222 C 0 0 0 0 0 0 -1.6976 1.5790 8.8273 C 0 0 0 0 0 0 -2.3445 1.0125 9.9400 C 0 0 0 0 0 0 -3.4091 0.1144 9.7475 C 0 0 0 0 0 0 -3.8253 -0.2161 8.4429 C 0 0 0 0 0 0 -1.9432 1.3309 11.1926 F 0 0 0 0 0 0 -5.0911 -0.4267 -2.3013 C 0 0 0 0 0 0 -1.6298 0.1034 -2.8182 H 0 0 0 0 0 0 -3.0183 1.0839 -3.2542 H 0 0 0 0 0 0 -1.7100 1.8071 -2.3586 H 0 0 0 0 0 0 -0.2783 0.2071 -1.0870 H 0 0 0 0 0 0 0.8584 1.1679 -0.1420 H 0 0 0 0 0 0 -2.2693 1.0310 2.7270 H 0 0 0 0 0 0 -2.3221 1.0734 4.7759 H 0 0 0 0 0 0 -4.4934 -0.7227 5.9549 H 0 0 0 0 0 0 -1.5966 1.7015 6.6914 H 0 0 0 0 0 0 -0.8808 2.2686 8.9792 H 0 0 0 0 0 0 -3.9046 -0.3194 10.6032 H 0 0 0 0 0 0 -4.6449 -0.9080 8.3117 H 0 0 0 0 0 0 -4.5471 -1.0229 -3.0339 H 0 0 0 0 0 0 -5.9515 -1.0108 -1.9728 H 0 0 0 0 0 0 -5.4670 0.4675 -2.7986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 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 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 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00512648 > -16.0074 > 7.56111e-05 > 1 > ZINC00512648-397 $$$$ ZINC00512947 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 9.9142 5.0848 1.1980 C 0 0 0 0 0 0 9.7571 6.4110 0.4301 C 0 0 0 0 0 0 11.0437 6.7341 -0.3472 C 0 0 0 0 0 0 8.5288 6.4186 -0.5100 C 0 0 0 0 0 0 7.1860 6.3688 0.2294 C 0 0 0 0 0 0 6.9060 7.2953 0.9853 O 0 0 0 0 0 0 6.4278 5.2808 -0.0363 N 0 0 0 0 0 0 5.2080 4.8783 0.4280 C 0 0 0 0 0 0 4.2002 5.6749 1.5062 S 0 0 0 0 0 0 4.9135 3.6999 -0.1901 N 0 0 0 0 0 0 3.8636 2.7729 0.0378 C 0 0 0 0 0 0 3.4674 2.0627 -1.0237 N 0 0 0 0 0 0 2.4772 1.1623 -0.6382 C 0 0 0 0 0 0 1.7800 0.2727 -1.4834 C 0 0 0 0 0 0 0.8013 -0.6025 -0.9746 C 0 0 0 0 0 0 0.5070 -0.6037 0.4033 C 0 0 0 0 0 0 1.1887 0.2684 1.2699 C 0 0 0 0 0 0 2.1627 1.1410 0.7521 C 0 0 0 0 0 0 3.1626 2.3142 1.6030 S 0 0 0 0 0 0 -0.4346 -1.4449 0.9124 O 0 0 0 0 0 0 9.0512 4.8800 1.8329 H 0 0 0 0 0 0 10.0415 4.2401 0.5204 H 0 0 0 0 0 0 10.7863 5.1149 1.8526 H 0 0 0 0 0 0 9.6205 7.2040 1.1690 H 0 0 0 0 0 0 10.9717 7.7013 -0.8462 H 0 0 0 0 0 0 11.9056 6.7796 0.3198 H 0 0 0 0 0 0 11.2532 5.9816 -1.1081 H 0 0 0 0 0 0 8.6040 5.6067 -1.2339 H 0 0 0 0 0 0 8.5261 7.3413 -1.0920 H 0 0 0 0 0 0 6.8798 4.6561 -0.6781 H 0 0 0 0 0 0 5.4692 3.4501 -0.9890 H 0 0 0 0 0 0 2.0068 0.2747 -2.5377 H 0 0 0 0 0 0 0.2841 -1.2687 -1.6499 H 0 0 0 0 0 0 0.9659 0.2704 2.3266 H 0 0 0 0 0 0 -0.8708 -1.9879 0.2730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 35 1 0 0 0 M END > ZINC00512947 > -2.17487 > 8.44911e-05 > 1 > ZINC00512947-398 $$$$ ZINC00515566 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1283 3.4338 -0.9852 C 0 0 0 0 0 0 -3.8589 2.8929 -0.6513 O 0 0 0 0 0 0 -3.8081 1.7365 0.1007 C 0 0 0 0 0 0 -4.9516 0.9334 0.3482 C 0 0 0 0 0 0 -4.8511 -0.2562 1.0931 C 0 0 0 0 0 0 -3.6076 -0.6645 1.6035 C 0 0 0 0 0 0 -2.4652 0.1204 1.3662 C 0 0 0 0 0 0 -2.5526 1.3170 0.6161 C 0 0 0 0 0 0 -1.3092 2.1355 0.4050 C 0 0 0 0 0 0 -1.2786 3.3353 0.6710 O 0 0 0 0 0 0 -0.2740 1.4277 -0.0729 N 0 0 0 0 0 0 1.0568 1.8380 -0.3548 C 0 0 0 0 0 0 1.4323 3.1850 -0.5800 C 0 0 0 0 0 0 2.7734 3.5254 -0.8722 C 0 0 0 0 0 0 3.7426 2.4963 -0.9434 C 0 0 0 0 0 0 3.3724 1.1545 -0.7341 C 0 0 0 0 0 0 2.0360 0.8246 -0.4457 C 0 0 0 0 0 0 1.6099 -0.8337 -0.2006 Cl 0 0 0 0 0 0 3.1280 4.9571 -1.1012 C 0 0 0 0 0 0 2.3084 5.8756 -1.0828 O 0 0 0 0 0 0 4.4403 5.1426 -1.3334 O 0 0 0 0 0 0 4.9222 6.4547 -1.5654 C 0 0 0 0 0 0 -5.7394 3.5995 -0.0968 H 0 0 0 0 0 0 -4.9886 4.3986 -1.4727 H 0 0 0 0 0 0 -5.6651 2.7884 -1.6812 H 0 0 0 0 0 0 -5.9242 1.2054 -0.0312 H 0 0 0 0 0 0 -5.7319 -0.8554 1.2733 H 0 0 0 0 0 0 -3.5315 -1.5743 2.1820 H 0 0 0 0 0 0 -1.5179 -0.1937 1.7815 H 0 0 0 0 0 0 -0.4528 0.4417 -0.1843 H 0 0 0 0 0 0 0.6968 3.9761 -0.5403 H 0 0 0 0 0 0 4.7761 2.7218 -1.1645 H 0 0 0 0 0 0 4.1158 0.3735 -0.7963 H 0 0 0 0 0 0 4.7249 7.0983 -0.7070 H 0 0 0 0 0 0 5.9986 6.4316 -1.7342 H 0 0 0 0 0 0 4.4480 6.8929 -2.4447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00515566 > 13.2502 > 0.000118605 > 1 > ZINC00515566-399 $$$$ ZINC00520471 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.7894 2.0446 1.8797 C 0 0 0 0 0 0 -7.1996 2.0318 0.4560 C 0 0 0 0 0 0 -5.8407 2.6644 0.3992 N 0 0 0 0 0 0 -4.7976 1.7966 0.5502 C 0 0 0 0 0 0 -4.9724 0.5897 0.7537 O 0 0 0 0 0 0 -3.4571 2.3323 0.4121 C 0 0 0 0 0 0 -2.4215 1.4979 0.1540 C 0 0 0 0 0 0 -1.0778 1.9032 -0.2140 C 0 0 0 0 0 0 0.0002 1.4116 0.4149 N 0 0 0 0 0 0 -0.0262 0.7775 1.1952 H 0 0 0 0 0 0 1.1069 1.9904 -0.1810 C 0 0 0 0 0 0 2.4939 1.8985 0.0306 C 0 0 0 0 0 0 3.3589 2.6491 -0.7913 C 0 0 0 0 0 0 2.8331 3.4756 -1.8076 C 0 0 0 0 0 0 1.4385 3.5591 -2.0115 C 0 0 0 0 0 0 0.5527 2.8199 -1.2012 C 0 0 0 0 0 0 -0.8298 2.7387 -1.2197 N 0 0 0 0 0 0 -3.3151 3.7687 0.6121 C 0 0 0 0 0 0 -2.2519 4.2673 0.9949 O 0 0 0 0 0 0 -4.4175 4.5359 0.3764 N 0 0 0 0 0 0 -5.7004 4.0335 0.2083 C 0 0 0 0 0 0 -7.0203 5.0347 -0.1483 S 0 0 0 0 0 0 -4.1565 6.0117 0.3482 C 0 0 0 0 0 0 -4.3387 6.6736 1.7290 C 0 0 0 0 0 0 -7.1536 1.5024 2.5806 H 0 0 0 0 0 0 -7.9183 3.0598 2.2565 H 0 0 0 0 0 0 -8.7696 1.5668 1.8932 H 0 0 0 0 0 0 -7.9129 2.4665 -0.2432 H 0 0 0 0 0 0 -7.1888 0.9987 0.1031 H 0 0 0 0 0 0 -2.6146 0.4404 0.0399 H 0 0 0 0 0 0 2.8946 1.2667 0.8082 H 0 0 0 0 0 0 4.4294 2.5940 -0.6439 H 0 0 0 0 0 0 3.5023 4.0496 -2.4340 H 0 0 0 0 0 0 1.0317 4.1901 -2.7859 H 0 0 0 0 0 0 -3.1462 6.2317 -0.0047 H 0 0 0 0 0 0 -4.7487 6.5394 -0.3989 H 0 0 0 0 0 0 -5.3579 6.5669 2.1013 H 0 0 0 0 0 0 -3.6626 6.2452 2.4698 H 0 0 0 0 0 0 -4.1238 7.7412 1.6730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00520471 > -17.9045 > 5.01873e-05 > 1 > ZINC00520471-400 $$$$ ZINC00520471 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.4407 1.5519 2.3066 C 0 0 0 0 0 0 -7.2733 1.9771 0.8328 C 0 0 0 0 0 0 -5.9964 2.7186 0.5776 N 0 0 0 0 0 0 -4.9109 1.9306 0.3398 C 0 0 0 0 0 0 -4.9878 0.6985 0.3809 O 0 0 0 0 0 0 -3.6276 2.5759 0.0656 C 0 0 0 0 0 0 -2.5055 1.7949 0.0449 C 0 0 0 0 0 0 -1.0718 2.0669 -0.1998 C 0 0 0 0 0 0 -0.1057 1.1137 -0.0915 N 0 0 0 0 0 0 -0.2766 0.1459 0.1528 H 0 0 0 0 0 0 1.1344 1.6885 -0.3734 C 0 0 0 0 0 0 2.4166 1.1474 -0.4011 C 0 0 0 0 0 0 3.4681 2.0301 -0.7328 C 0 0 0 0 0 0 3.2258 3.3902 -1.0205 C 0 0 0 0 0 0 1.9209 3.9288 -0.9892 C 0 0 0 0 0 0 0.8935 3.0502 -0.6610 C 0 0 0 0 0 0 -3.6731 4.0156 -0.1938 C 0 0 0 0 0 0 -2.6824 4.6167 -0.6235 O 0 0 0 0 0 0 -4.8302 4.6839 0.0761 N 0 0 0 0 0 0 -5.9702 4.1024 0.6085 C 0 0 0 0 0 0 -7.2404 5.0192 1.2455 S 0 0 0 0 0 0 -4.8038 6.1504 -0.2354 C 0 0 0 0 0 0 -4.2153 7.0008 0.9099 C 0 0 0 0 0 0 -6.6402 0.8863 2.6308 H 0 0 0 0 0 0 -7.4598 2.4088 2.9806 H 0 0 0 0 0 0 -8.3804 1.0152 2.4440 H 0 0 0 0 0 0 -8.1570 2.5265 0.5064 H 0 0 0 0 0 0 -7.3425 1.0842 0.2073 H 0 0 0 0 0 0 -2.6571 0.7436 0.2497 H 0 0 0 0 0 0 2.6232 0.1078 -0.1844 H 0 0 0 0 0 0 4.4858 1.6584 -0.7686 H 0 0 0 0 0 0 4.0620 4.0330 -1.2708 H 0 0 0 0 0 0 1.7501 4.9737 -1.2123 H 0 0 0 0 0 0 -4.2341 6.3524 -1.1450 H 0 0 0 0 0 0 -5.7812 6.5435 -0.5178 H 0 0 0 0 0 0 -4.7961 6.9060 1.8281 H 0 0 0 0 0 0 -3.1845 6.7268 1.1351 H 0 0 0 0 0 0 -4.2169 8.0577 0.6396 H 0 0 0 0 0 0 -0.4796 3.2388 -0.5398 N 0 3 0 0 0 0 -1.0206 4.0963 -0.6857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 39 2 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 30 1 0 0 0 13 14 1 0 0 0 13 31 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 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00520471 > 16.5737 > 0.000128603 > 1 > ZINC00520471-401 $$$$ ZINC00520542 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.8812 3.2814 -0.2938 C 0 0 0 0 0 0 -7.2998 1.8971 -0.6048 C 0 0 0 0 0 0 -5.8537 1.7938 -0.2549 C 0 0 0 0 0 0 -5.4304 1.4395 0.9652 N 0 0 0 0 0 0 -4.0473 1.4480 1.0678 N 0 0 0 0 0 0 -3.4640 1.8567 -0.0616 C 0 0 0 0 0 0 -4.5733 2.1834 -1.3954 S 0 0 0 0 0 0 -2.0448 1.8490 -0.0671 N 0 0 0 0 0 0 -1.1417 2.5357 -0.8214 C 0 0 0 0 0 0 -1.5159 3.7862 -1.8742 S 0 0 0 0 0 0 0.0941 2.0363 -0.5188 N 0 0 0 0 0 0 1.3335 2.3472 -0.9620 C 0 0 0 0 0 0 1.6187 3.2091 -1.7908 O 0 0 0 0 0 0 2.3171 1.4986 -0.3110 C 0 0 0 0 0 0 3.6281 1.6189 -0.5914 C 0 0 0 0 0 0 4.7017 0.8624 -0.0368 C 0 0 0 0 0 0 6.0541 0.8898 -0.2356 C 0 0 0 0 0 0 6.6075 -0.1113 0.6103 C 0 0 0 0 0 0 5.5508 -0.6774 1.2646 C 0 0 0 0 0 0 4.3819 -0.0949 0.8812 O 0 0 0 0 0 0 -7.3612 4.0607 -0.8519 H 0 0 0 0 0 0 -8.9380 3.3298 -0.5558 H 0 0 0 0 0 0 -7.7887 3.5134 0.7680 H 0 0 0 0 0 0 -7.4195 1.6702 -1.6644 H 0 0 0 0 0 0 -7.8478 1.1300 -0.0564 H 0 0 0 0 0 0 -1.6841 1.2703 0.6709 H 0 0 0 0 0 0 0.1142 1.2873 0.1477 H 0 0 0 0 0 0 2.0135 0.7550 0.4107 H 0 0 0 0 0 0 3.9346 2.3638 -1.3143 H 0 0 0 0 0 0 6.5810 1.5508 -0.9086 H 0 0 0 0 0 0 7.6469 -0.3828 0.7256 H 0 0 0 0 0 0 5.4566 -1.4650 1.9985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC00520542 > -16.4298 > 0.000128382 > 1 > ZINC00520542-402 $$$$ ZINC00520854 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0945 0.6018 0.3324 C 0 0 0 0 0 0 -0.8291 1.4163 1.4180 C 0 0 0 0 0 0 -2.3466 1.1393 1.4420 C 0 0 0 0 0 0 -3.0960 1.8052 0.2876 C 0 0 0 0 0 0 -2.5273 2.8320 -0.3848 C 0 0 0 0 0 0 -3.2859 3.4215 -1.5027 C 0 0 0 0 0 0 -2.7084 4.6847 -2.4241 S 0 0 0 0 0 0 -4.5090 2.8817 -1.8066 N 0 0 0 0 0 0 -5.0239 1.8890 -1.1470 C 0 0 0 0 0 0 -4.3733 1.3141 -0.0374 N 0 0 0 0 0 0 -5.1274 0.4668 0.8976 C 0 0 0 0 0 0 -4.9941 -1.0406 0.6184 C 0 0 0 0 0 0 -5.5176 -1.7472 1.7210 O 0 0 0 0 0 0 -6.3409 1.3990 -1.6451 C 0 0 0 0 0 0 -7.4746 2.2345 -1.5543 C 0 0 0 0 0 0 -8.7219 1.7859 -2.0317 C 0 0 0 0 0 0 -8.8352 0.5085 -2.6145 C 0 0 0 0 0 0 -7.6995 -0.3167 -2.7307 C 0 0 0 0 0 0 -6.4518 0.1307 -2.2528 C 0 0 0 0 0 0 -1.1384 3.3506 -0.0059 C 0 0 0 0 0 0 -0.6542 2.8142 1.2266 O 0 0 0 0 0 0 -0.2082 1.1128 2.7892 C 0 0 0 0 0 0 -0.1418 -0.4664 0.5459 H 0 0 0 0 0 0 0.9591 0.8788 0.2826 H 0 0 0 0 0 0 -0.5191 0.7458 -0.6608 H 0 0 0 0 0 0 -2.5173 0.0648 1.4718 H 0 0 0 0 0 0 -2.7621 1.5492 2.3636 H 0 0 0 0 0 0 -4.8104 0.6777 1.9185 H 0 0 0 0 0 0 -6.1837 0.7402 0.8896 H 0 0 0 0 0 0 -5.5406 -1.3373 -0.2734 H 0 0 0 0 0 0 -3.9546 -1.3331 0.4704 H 0 0 0 0 0 0 -5.4992 -2.6751 1.5351 H 0 0 0 0 0 0 -7.3878 3.2193 -1.1172 H 0 0 0 0 0 0 -9.5899 2.4250 -1.9562 H 0 0 0 0 0 0 -9.7916 0.1676 -2.9848 H 0 0 0 0 0 0 -7.7845 -1.2879 -3.1966 H 0 0 0 0 0 0 -5.5778 -0.4922 -2.3729 H 0 0 0 0 0 0 -1.1585 4.4349 0.1081 H 0 0 0 0 0 0 -0.4340 3.1271 -0.8080 H 0 0 0 0 0 0 0.8573 1.3451 2.7981 H 0 0 0 0 0 0 -0.6741 1.7069 3.5762 H 0 0 0 0 0 0 -0.3214 0.0617 3.0561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 32 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 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC00520854 > 18.9639 > 0.000102747 > 1 > ZINC00520854-403 $$$$ ZINC00522982 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.2839 4.3674 0.1136 C 0 0 0 0 0 0 -4.3763 5.2472 0.2478 C 0 0 0 0 0 0 -5.1873 5.1895 1.3974 C 0 0 0 0 0 0 -4.9046 4.2532 2.4082 C 0 0 0 0 0 0 -3.8124 3.3740 2.2721 C 0 0 0 0 0 0 -2.9907 3.4222 1.1243 C 0 0 0 0 0 0 -1.8479 2.4920 1.0001 C 0 0 0 0 0 0 -1.0460 2.4589 0.0161 N 0 0 0 0 0 0 -0.0075 1.5263 0.0174 N 0 0 0 0 0 0 1.3197 1.7654 -0.0408 C 0 0 0 0 0 0 2.0553 0.6493 -0.0141 N 0 0 0 0 0 0 1.1534 -0.3933 0.0315 N 0 0 0 0 0 0 -0.0529 0.1743 0.0345 C 0 0 0 0 0 0 -1.5884 -0.7881 0.0471 S 0 0 0 0 0 0 1.9112 3.1480 -0.0953 C 0 0 0 0 0 0 2.7783 3.3557 -1.3534 C 0 0 0 0 0 0 3.3708 4.7746 -1.4057 C 0 0 0 0 0 0 4.1641 5.0939 -0.1283 C 0 0 0 0 0 0 3.2987 4.9009 1.1274 C 0 0 0 0 0 0 2.7059 3.4823 1.1829 C 0 0 0 0 0 0 -6.2469 6.0336 1.5420 O 0 0 0 0 0 0 -2.6698 4.4208 -0.7743 H 0 0 0 0 0 0 -4.5804 5.9597 -0.5378 H 0 0 0 0 0 0 -5.5282 4.2093 3.2897 H 0 0 0 0 0 0 -3.6122 2.6610 3.0589 H 0 0 0 0 0 0 -1.7128 1.7992 1.8367 H 0 0 0 0 0 0 -0.9680 -1.9664 -0.0572 H 0 0 0 0 0 0 1.0917 3.8636 -0.1581 H 0 0 0 0 0 0 3.5867 2.6229 -1.3663 H 0 0 0 0 0 0 2.1826 3.1696 -2.2479 H 0 0 0 0 0 0 2.5685 5.5030 -1.5312 H 0 0 0 0 0 0 4.0165 4.8747 -2.2791 H 0 0 0 0 0 0 4.5397 6.1172 -0.1687 H 0 0 0 0 0 0 5.0412 4.4471 -0.0712 H 0 0 0 0 0 0 2.4928 5.6361 1.1337 H 0 0 0 0 0 0 3.8942 5.0894 2.0216 H 0 0 0 0 0 0 2.0603 3.3850 2.0564 H 0 0 0 0 0 0 3.5097 2.7558 1.3134 H 0 0 0 0 0 0 -6.3715 6.6230 0.8143 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 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC00522982 > 22.1308 > 6.95032e-05 > 1 > ZINC00522982-404 $$$$ ZINC00526388 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.7274 8.6117 4.6952 C 0 0 0 0 0 0 -3.7233 7.6276 4.0775 C 0 0 0 0 0 0 -2.3568 8.2560 3.7372 C 0 0 1 0 0 0 -2.5283 9.1453 3.1307 H 0 0 0 0 0 0 -1.5853 8.7105 4.9914 C 0 0 0 0 0 0 -1.5642 7.3217 2.9390 N 0 0 0 0 0 0 -1.3648 7.2642 1.5703 C 0 0 0 0 0 0 -0.5827 6.1692 1.2676 C 0 0 0 0 0 0 -0.3595 5.6305 2.5730 C 0 0 0 0 0 0 -0.9424 6.2949 3.5477 N 0 0 0 0 0 0 0.3508 4.5247 2.9248 O 0 0 0 0 0 0 -0.0186 5.5891 -0.0180 C 0 0 2 0 0 0 1.0323 5.8676 -0.1057 H 0 0 0 0 0 0 -0.8437 6.2090 -1.5025 S 0 0 0 0 0 0 -0.5221 7.9699 -1.2747 C 0 0 0 0 0 0 -1.6116 8.6423 -0.4503 C 0 0 0 0 0 0 -2.1786 9.6323 -0.9001 O 0 0 0 0 0 0 -1.9422 8.1936 0.7653 N 0 0 0 0 0 0 -0.1058 4.0669 -0.0340 C 0 0 0 0 0 0 1.0647 3.2881 -0.1703 C 0 0 0 0 0 0 0.9844 1.8812 -0.1712 C 0 0 0 0 0 0 -0.2635 1.2441 -0.0387 C 0 0 0 0 0 0 -1.4333 2.0142 0.0964 C 0 0 0 0 0 0 -1.3558 3.4208 0.0976 C 0 0 0 0 0 0 -0.3372 -0.1068 -0.0392 F 0 0 0 0 0 0 -4.3867 8.9791 5.6632 H 0 0 0 0 0 0 -4.8930 9.4721 4.0465 H 0 0 0 0 0 0 -5.6915 8.1279 4.8546 H 0 0 0 0 0 0 -4.1633 7.2137 3.1691 H 0 0 0 0 0 0 -3.5792 6.7799 4.7497 H 0 0 0 0 0 0 -2.1051 9.5115 5.5157 H 0 0 0 0 0 0 -1.4472 7.8883 5.6948 H 0 0 0 0 0 0 -0.5959 9.0841 4.7263 H 0 0 0 0 0 0 0.3790 3.8761 2.2372 H 0 0 0 0 0 0 0.4550 8.1364 -0.8214 H 0 0 0 0 0 0 -0.4970 8.4380 -2.2594 H 0 0 0 0 0 0 -2.6711 8.7412 1.1936 H 0 0 0 0 0 0 2.0300 3.7621 -0.2787 H 0 0 0 0 0 0 1.8782 1.2837 -0.2777 H 0 0 0 0 0 0 -2.3894 1.5212 0.1953 H 0 0 0 0 0 0 -2.2596 4.0060 0.1961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00526388 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > -6.9736 > 4.61276e-05 > 1 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > ZINC00526388-405 $$$$ ZINC00526390 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.7800 10.1602 5.0574 C 0 0 0 0 0 0 -1.9887 8.9987 4.4385 C 0 0 0 0 0 0 -2.8440 8.0405 3.5850 C 0 0 2 0 0 0 -3.3947 8.6326 2.8544 H 0 0 0 0 0 0 -3.8865 7.2730 4.4209 C 0 0 0 0 0 0 -1.9778 7.1207 2.8490 N 0 0 0 0 0 0 -1.5291 7.1717 1.5402 C 0 0 0 0 0 0 -0.7039 6.0934 1.2983 C 0 0 0 0 0 0 -0.6906 5.4717 2.5854 C 0 0 0 0 0 0 -1.4223 6.0785 3.4950 N 0 0 0 0 0 0 -0.0339 4.3463 2.9771 O 0 0 0 0 0 0 0.0696 5.5977 0.0895 C 0 0 2 0 0 0 1.1205 5.8681 0.2001 H 0 0 0 0 0 0 -0.4947 6.3308 -1.4634 S 0 0 0 0 0 0 -0.1983 8.0649 -1.0615 C 0 0 0 0 0 0 -1.3995 8.7055 -0.3788 C 0 0 0 0 0 0 -1.8641 9.7441 -0.8365 O 0 0 0 0 0 0 -1.9397 8.1781 0.7251 N 0 0 0 0 0 0 -0.0151 4.0815 -0.0480 C 0 0 0 0 0 0 1.1611 3.2995 -0.0432 C 0 0 0 0 0 0 1.0810 1.8971 -0.1566 C 0 0 0 0 0 0 -0.1721 1.2680 -0.2777 C 0 0 0 0 0 0 -1.3475 2.0414 -0.2843 C 0 0 0 0 0 0 -1.2701 3.4436 -0.1711 C 0 0 0 0 0 0 -0.2458 -0.0785 -0.3856 F 0 0 0 0 0 0 -2.1138 10.8363 5.5941 H 0 0 0 0 0 0 -3.2957 10.7426 4.2934 H 0 0 0 0 0 0 -3.5234 9.8054 5.7712 H 0 0 0 0 0 0 -1.4846 8.4367 5.2267 H 0 0 0 0 0 0 -1.1949 9.4172 3.8183 H 0 0 0 0 0 0 -4.6244 7.9438 4.8593 H 0 0 0 0 0 0 -4.4266 6.5532 3.8053 H 0 0 0 0 0 0 -3.4161 6.7198 5.2349 H 0 0 0 0 0 0 0.1044 3.7393 2.2654 H 0 0 0 0 0 0 -0.0078 8.5982 -1.9936 H 0 0 0 0 0 0 0.6935 8.1794 -0.4455 H 0 0 0 0 0 0 -2.7173 8.7191 1.0670 H 0 0 0 0 0 0 2.1314 3.7678 0.0433 H 0 0 0 0 0 0 1.9796 1.2974 -0.1555 H 0 0 0 0 0 0 -2.3071 1.5548 -0.3801 H 0 0 0 0 0 0 -2.1772 4.0317 -0.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00526390 > 3_S_6_2_5_4 > 12_R_14_8_19_13 > -6.96466 > 0.000130189 > 1 > 3_S_6_2_5_4 > 12_R_14_8_19_13 > 3_S_6_2_5_4 > 12_R_14_8_19_13 > ZINC00526390-406 $$$$ ZINC00526392 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.5646 1.7843 1.6477 C 0 0 0 0 0 0 0.1584 1.3307 0.3710 C 0 0 0 0 0 0 -0.2237 -0.0882 -0.0967 C 0 0 1 0 0 0 -0.0971 -0.7708 0.7433 H 0 0 0 0 0 0 -1.6957 -0.1892 -0.5414 C 0 0 0 0 0 0 0.6796 -0.5222 -1.1615 N 0 0 0 0 0 0 1.8052 -1.3265 -1.1045 C 0 0 0 0 0 0 2.3531 -1.4346 -2.3656 C 0 0 0 0 0 0 1.4752 -0.5895 -3.1129 C 0 0 0 0 0 0 0.5067 -0.0451 -2.4083 N 0 0 0 0 0 0 1.5114 -0.2904 -4.4397 O 0 0 0 0 0 0 3.5535 -2.1629 -2.9434 C 0 0 1 0 0 0 4.3700 -1.4537 -3.0847 H 0 0 0 0 0 0 4.1804 -3.4677 -1.8609 S 0 0 0 0 0 0 4.5605 -2.4547 -0.4167 C 0 0 0 0 0 0 3.3649 -2.3213 0.5171 C 0 0 0 0 0 0 3.4981 -2.6022 1.7034 O 0 0 0 0 0 0 2.1821 -1.8763 0.0793 N 0 0 0 0 0 0 3.2327 -2.7882 -4.2967 C 0 0 0 0 0 0 2.1827 -3.7260 -4.4202 C 0 0 0 0 0 0 1.8787 -4.2926 -5.6738 C 0 0 0 0 0 0 2.6227 -3.9279 -6.8110 C 0 0 0 0 0 0 3.6703 -2.9953 -6.6946 C 0 0 0 0 0 0 3.9764 -2.4272 -5.4418 C 0 0 0 0 0 0 2.3306 -4.4710 -8.0152 F 0 0 0 0 0 0 -1.6404 1.8665 1.4931 H 0 0 0 0 0 0 -0.3933 1.0898 2.4705 H 0 0 0 0 0 0 -0.2078 2.7649 1.9637 H 0 0 0 0 0 0 1.2331 1.3690 0.5541 H 0 0 0 0 0 0 -0.0316 2.0450 -0.4320 H 0 0 0 0 0 0 -1.9251 0.5313 -1.3276 H 0 0 0 0 0 0 -1.9175 -1.1824 -0.9328 H 0 0 0 0 0 0 -2.3799 -0.0058 0.2861 H 0 0 0 0 0 0 1.9007 -0.9792 -4.9576 H 0 0 0 0 0 0 5.3710 -2.9386 0.1295 H 0 0 0 0 0 0 4.9234 -1.4700 -0.7110 H 0 0 0 0 0 0 1.4944 -1.8308 0.8135 H 0 0 0 0 0 0 1.6105 -4.0154 -3.5498 H 0 0 0 0 0 0 1.0771 -5.0107 -5.7670 H 0 0 0 0 0 0 4.2394 -2.7223 -7.5713 H 0 0 0 0 0 0 4.7877 -1.7168 -5.3682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00526392 > 3_R_6_2_5_4 > 12_S_14_8_19_13 > -6.96466 > 9.57353e-05 > 1 > 3_R_6_2_5_4 > 12_S_14_8_19_13 > 3_R_6_2_5_4 > 12_S_14_8_19_13 > ZINC00526392-407 $$$$ ZINC00526394 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0161 -0.2885 -2.5080 C 0 0 0 0 0 0 0.7053 -0.5044 -1.1528 C 0 0 0 0 0 0 -0.0341 0.1402 0.0372 C 0 0 2 0 0 0 -1.0728 -0.1896 0.0165 H 0 0 0 0 0 0 -0.0505 1.6792 -0.0394 C 0 0 0 0 0 0 0.5516 -0.3201 1.2954 N 0 0 0 0 0 0 0.1328 -1.3138 2.1634 C 0 0 0 0 0 0 1.0392 -1.4308 3.1965 C 0 0 0 0 0 0 1.9864 -0.4220 2.8370 C 0 0 0 0 0 0 1.7096 0.2179 1.7211 N 0 0 0 0 0 0 3.1286 -0.0615 3.4826 O 0 0 0 0 0 0 1.1309 -2.3044 4.4357 C 0 0 1 0 0 0 0.8142 -1.7269 5.3052 H 0 0 0 0 0 0 0.0606 -3.7596 4.3634 S 0 0 0 0 0 0 -1.5234 -2.9198 4.1585 C 0 0 0 0 0 0 -1.8470 -2.6720 2.6913 C 0 0 0 0 0 0 -2.9173 -3.0643 2.2391 O 0 0 0 0 0 0 -1.0018 -2.0103 1.8937 N 0 0 0 0 0 0 2.5575 -2.7832 4.6821 C 0 0 0 0 0 0 3.2392 -3.5351 3.6985 C 0 0 0 0 0 0 4.5621 -3.9651 3.9219 C 0 0 0 0 0 0 5.2113 -3.6493 5.1295 C 0 0 0 0 0 0 4.5378 -2.9018 6.1135 C 0 0 0 0 0 0 3.2145 -2.4704 5.8926 C 0 0 0 0 0 0 6.4819 -4.0614 5.3442 F 0 0 0 0 0 0 -1.0102 -0.6564 -2.4966 H 0 0 0 0 0 0 -0.0061 0.7657 -2.7844 H 0 0 0 0 0 0 0.5481 -0.8184 -3.2987 H 0 0 0 0 0 0 1.7281 -0.1261 -1.1967 H 0 0 0 0 0 0 0.7938 -1.5779 -0.9804 H 0 0 0 0 0 0 0.9592 2.0861 -0.1093 H 0 0 0 0 0 0 -0.6112 2.0335 -0.9036 H 0 0 0 0 0 0 -0.5157 2.1086 0.8482 H 0 0 0 0 0 0 3.5020 -0.7703 3.9849 H 0 0 0 0 0 0 -2.3005 -3.5588 4.5794 H 0 0 0 0 0 0 -1.5480 -1.9840 4.7166 H 0 0 0 0 0 0 -1.3524 -1.9154 0.9542 H 0 0 0 0 0 0 2.7448 -3.7864 2.7705 H 0 0 0 0 0 0 5.0818 -4.5412 3.1702 H 0 0 0 0 0 0 5.0412 -2.6656 7.0397 H 0 0 0 0 0 0 2.7091 -1.9021 6.6606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00526394 > 3_S_6_2_5_4 > 12_S_14_8_19_13 > -6.9736 > 8.17311e-05 > 1 > 3_S_6_2_5_4 > 12_S_14_8_19_13 > 3_S_6_2_5_4 > 12_S_14_8_19_13 > ZINC00526394-408 $$$$ ZINC00527724 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 9.4992 -0.0186 3.2261 C 0 0 0 0 0 0 9.0530 0.1571 1.7849 C 0 0 0 0 0 0 9.7925 0.9658 0.8838 C 0 0 0 0 0 0 9.3732 1.1136 -0.4613 C 0 0 0 0 0 0 8.2103 0.4652 -0.9347 C 0 0 0 0 0 0 7.4799 -0.3247 -0.0301 C 0 0 0 0 0 0 7.8975 -0.4773 1.2865 C 0 0 0 0 0 0 7.0077 -1.3313 1.9418 N 0 0 0 0 0 0 6.0400 -1.7368 1.1149 C 0 0 0 0 0 0 5.1394 -2.5142 1.4158 O 0 0 0 0 0 0 6.2163 -1.1161 -0.2939 C 0 0 1 0 0 0 5.0494 -0.1819 -0.6973 C 0 0 0 0 0 0 3.6626 -0.8367 -0.8056 C 0 0 0 0 0 0 3.5665 -1.9959 -1.2121 O 0 0 0 0 0 0 2.4798 -0.0173 -0.4153 C 0 0 0 0 0 0 1.2624 -0.6685 -0.1197 C 0 0 0 0 0 0 0.1203 0.0741 0.2369 C 0 0 0 0 0 0 0.1622 1.4801 0.2947 C 0 0 0 0 0 0 1.3769 2.1379 -0.0186 C 0 0 0 0 0 0 2.5216 1.3964 -0.3743 C 0 0 0 0 0 0 -1.0012 2.1249 0.6524 O 0 0 0 0 0 0 -0.9907 3.5434 0.7141 C 0 0 0 0 0 0 6.4460 -2.1285 -1.2550 O 0 0 0 0 0 0 11.2212 1.7837 1.4071 Cl 0 0 0 0 0 0 10.4899 -0.4729 3.2582 H 0 0 0 0 0 0 9.5522 0.9499 3.7241 H 0 0 0 0 0 0 8.8202 -0.6519 3.7952 H 0 0 0 0 0 0 9.9558 1.7254 -1.1347 H 0 0 0 0 0 0 7.8946 0.5608 -1.9634 H 0 0 0 0 0 0 7.1105 -1.6357 2.8957 H 0 0 0 0 0 0 5.2741 0.3041 -1.6456 H 0 0 0 0 0 0 4.9910 0.6045 0.0539 H 0 0 0 0 0 0 1.2007 -1.7477 -0.1591 H 0 0 0 0 0 0 -0.8014 -0.4404 0.4672 H 0 0 0 0 0 0 1.4547 3.2140 0.0011 H 0 0 0 0 0 0 3.4214 1.9373 -0.6261 H 0 0 0 0 0 0 -0.2753 3.9050 1.4539 H 0 0 0 0 0 0 -0.7610 3.9828 -0.2575 H 0 0 0 0 0 0 -1.9780 3.8975 1.0103 H 0 0 0 0 0 0 5.6783 -2.6911 -1.2346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 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 1 0 0 0 12 31 1 0 0 0 12 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00527724 > 11_R_23_9_6_12 > 22.8668 > 9.66889e-05 > 1 > 11_R_23_9_6_12 > 11_R_23_9_6_12 > ZINC00527724-409 $$$$ ZINC00527725 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2032 5.2906 0.8068 C 0 0 0 0 0 0 -0.1577 3.8307 0.3904 C 0 0 0 0 0 0 1.0789 3.1732 0.1633 C 0 0 0 0 0 0 1.1090 1.8142 -0.2357 C 0 0 0 0 0 0 -0.0869 1.0825 -0.4119 C 0 0 0 0 0 0 -1.3055 1.7413 -0.1736 C 0 0 0 0 0 0 -1.3346 3.0772 0.2079 C 0 0 0 0 0 0 -2.6665 3.4745 0.3440 N 0 0 0 0 0 0 -3.4957 2.4639 0.0691 C 0 0 0 0 0 0 -4.7206 2.5376 0.0813 O 0 0 0 0 0 0 -2.7068 1.1815 -0.2973 C 0 0 2 0 0 0 -2.9325 0.0219 0.7033 C 0 0 0 0 0 0 -4.3718 -0.5071 0.8153 C 0 0 0 0 0 0 -5.0900 -0.5349 -0.1855 O 0 0 0 0 0 0 -4.8322 -0.9782 2.1528 C 0 0 0 0 0 0 -3.9268 -1.3572 3.1720 C 0 0 0 0 0 0 -4.4003 -1.8153 4.4180 C 0 0 0 0 0 0 -5.7911 -1.9128 4.6676 C 0 0 0 0 0 0 -6.6885 -1.5501 3.6453 C 0 0 0 0 0 0 -6.2176 -1.0936 2.3992 C 0 0 0 0 0 0 -6.3394 -2.3484 5.8538 O 0 0 0 0 0 0 -5.4587 -2.7262 6.9014 C 0 0 0 0 0 0 -2.9808 0.7966 -1.6309 O 0 0 0 0 0 0 2.5726 4.0171 0.3648 Cl 0 0 0 0 0 0 0.2588 5.9129 0.0398 H 0 0 0 0 0 0 -1.2213 5.6457 0.9598 H 0 0 0 0 0 0 0.3460 5.4335 1.7378 H 0 0 0 0 0 0 2.0605 1.3344 -0.4138 H 0 0 0 0 0 0 -0.0709 0.0508 -0.7318 H 0 0 0 0 0 0 -2.9599 4.4097 0.5731 H 0 0 0 0 0 0 -2.2785 -0.8133 0.4569 H 0 0 0 0 0 0 -2.6296 0.3801 1.6862 H 0 0 0 0 0 0 -2.8593 -1.3176 3.0154 H 0 0 0 0 0 0 -3.6740 -2.0922 5.1666 H 0 0 0 0 0 0 -7.7520 -1.6256 3.8199 H 0 0 0 0 0 0 -6.9298 -0.8245 1.6308 H 0 0 0 0 0 0 -6.0429 -3.0428 7.7654 H 0 0 0 0 0 0 -4.8255 -3.5642 6.6070 H 0 0 0 0 0 0 -4.8317 -1.8908 7.2160 H 0 0 0 0 0 0 -3.9176 0.6321 -1.6711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 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 1 0 0 0 12 31 1 0 0 0 12 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00527725 > 11_S_23_9_6_12 > 22.8676 > 6.11417e-05 > 1 > 11_S_23_9_6_12 > 11_S_23_9_6_12 > ZINC00527725-410 $$$$ ZINC00528031 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.7899 1.5475 1.1501 C 0 0 0 0 0 0 0.2086 1.1328 0.0600 C 0 0 2 0 0 0 0.5688 0.1314 0.3025 H 0 0 0 0 0 0 1.4489 2.0623 0.0426 C 0 0 0 0 0 0 2.5062 1.6458 -1.0032 C 0 0 0 0 0 0 1.8638 1.2637 -2.3002 C 0 0 0 0 0 0 0.5284 0.9903 -2.4371 C 0 0 0 0 0 0 0.1222 0.5422 -4.0715 S 0 0 0 0 0 0 1.8221 0.7624 -4.5020 C 0 0 0 0 0 0 2.5983 1.1331 -3.4809 N 0 0 0 0 0 0 2.4206 0.5899 -5.7656 N 0 0 0 0 0 0 1.8434 0.2251 -6.9198 C 0 0 0 0 0 0 0.6471 -0.0243 -7.0471 O 0 0 0 0 0 0 2.7505 0.1190 -8.1427 C 0 0 0 0 0 0 4.5048 0.5105 -7.8317 S 0 0 0 0 0 0 5.2129 0.2803 -9.4453 C 0 0 0 0 0 0 4.4026 -0.0867 -10.4268 N 0 0 0 0 0 0 4.9649 -0.2527 -11.6328 C 0 0 0 0 0 0 6.3332 -0.0489 -11.8415 C 0 0 0 0 0 0 7.0808 0.3372 -10.7232 C 0 0 0 0 0 0 6.5140 0.5016 -9.5202 N 0 0 0 0 0 0 -0.4694 1.0542 -1.3295 C 0 0 0 0 0 0 -1.1785 2.5511 0.9737 H 0 0 0 0 0 0 -1.6389 0.8639 1.1849 H 0 0 0 0 0 0 -0.3232 1.5403 2.1356 H 0 0 0 0 0 0 1.1141 3.0740 -0.1912 H 0 0 0 0 0 0 1.9104 2.1148 1.0291 H 0 0 0 0 0 0 3.2242 2.4530 -1.1507 H 0 0 0 0 0 0 3.0742 0.7969 -0.6222 H 0 0 0 0 0 0 3.4136 0.7639 -5.8078 H 0 0 0 0 0 0 2.6761 -0.8952 -8.5361 H 0 0 0 0 0 0 2.3666 0.7897 -8.9118 H 0 0 0 0 0 0 4.3145 -0.5519 -12.4414 H 0 0 0 0 0 0 6.7879 -0.1820 -12.8118 H 0 0 0 0 0 0 8.1435 0.5156 -10.7950 H 0 0 0 0 0 0 -1.1358 0.1919 -1.3749 H 0 0 0 0 0 0 -1.0955 1.9338 -1.4842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 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 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 31 1 0 0 0 14 32 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 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00528031 > 2_R_22_4_1_3 > -143.606 > 8.58752e-05 > 1 > 2_R_22_4_1_3 > 2_R_22_4_1_3 > ZINC00528031-411 $$$$ ZINC00528087 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.7657 4.7158 -0.0329 C 0 0 0 0 0 0 -3.4667 4.1750 -0.0031 C 0 0 0 0 0 0 -3.2840 2.7758 0.1034 C 0 0 0 0 0 0 -4.4110 1.9203 0.1779 C 0 0 0 0 0 0 -5.7168 2.4735 0.1511 C 0 0 0 0 0 0 -5.8857 3.8672 0.0447 C 0 0 0 0 0 0 -7.1260 1.4747 0.2620 Cl 0 0 0 0 0 0 -4.2100 0.5844 0.2790 N 0 0 0 0 0 0 -4.4629 -0.3660 -0.7965 C 0 0 0 0 0 0 -4.6513 -1.7258 -0.1232 C 0 0 0 0 0 0 -3.8798 -1.5866 1.1847 C 0 0 0 0 0 0 -4.0818 -0.1173 1.5478 C 0 0 0 0 0 0 -2.0181 2.1355 0.1349 N 0 0 0 0 0 0 -0.7724 2.6233 0.1142 C 0 0 0 0 0 0 -0.4751 3.8134 0.0354 O 0 0 0 0 0 0 0.2786 1.5907 0.1915 C 0 0 0 0 0 0 1.6450 1.7042 0.1667 C 0 0 0 0 0 0 2.1719 0.3847 0.2782 C 0 0 0 0 0 0 1.0769 -0.4289 0.3634 C 0 0 0 0 0 0 -0.0853 0.2768 0.3125 O 0 0 0 0 0 0 1.1084 -1.8560 0.4933 N 0 3 0 0 0 0 2.2009 -2.4142 0.5233 O 0 0 0 0 0 0 0.0350 -2.4444 0.5690 O 0 5 0 0 0 0 -4.9017 5.7846 -0.1142 H 0 0 0 0 0 0 -2.6290 4.8532 -0.0650 H 0 0 0 0 0 0 -6.8817 4.2842 0.0257 H 0 0 0 0 0 0 -5.3339 -0.0912 -1.3935 H 0 0 0 0 0 0 -3.5980 -0.3851 -1.4611 H 0 0 0 0 0 0 -4.3059 -2.5566 -0.7391 H 0 0 0 0 0 0 -5.7095 -1.8828 0.0910 H 0 0 0 0 0 0 -2.8206 -1.7843 1.0116 H 0 0 0 0 0 0 -4.2268 -2.2678 1.9622 H 0 0 0 0 0 0 -3.2562 0.2686 2.1474 H 0 0 0 0 0 0 -5.0018 0.0122 2.1208 H 0 0 0 0 0 0 -2.0984 1.1285 0.1962 H 0 0 0 0 0 0 2.1878 2.6351 0.0787 H 0 0 0 0 0 0 3.2048 0.0674 0.2956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 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 M CHG 2 21 1 23 -1 M END > ZINC00528087 > 36.7428 > 7.93729e-05 > 1 > ZINC00528087-412 $$$$ ZINC00529143 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.3021 1.4428 -1.4412 C 0 0 0 0 0 0 0.2824 0.8129 -0.1763 C 0 0 0 0 0 0 -0.1785 1.5658 0.9349 O 0 0 0 0 0 0 0.0761 1.1081 2.2102 C 0 0 0 0 0 0 1.0203 0.0832 2.4782 C 0 0 0 0 0 0 1.2763 -0.3433 3.7985 C 0 0 0 0 0 0 0.5878 0.2577 4.8739 C 0 0 0 0 0 0 -0.3488 1.2727 4.6237 C 0 0 0 0 0 0 -0.6081 1.6959 3.3062 C 0 0 0 0 0 0 -1.8461 2.9938 3.1103 S 0 0 0 0 0 0 -2.4453 2.9308 1.7695 O 0 0 0 0 0 0 -2.7041 2.9958 4.3039 O 0 0 0 0 0 0 -0.9178 4.4246 3.1917 N 0 0 1 0 0 0 -0.2173 4.8332 1.9829 C 0 0 0 0 0 0 -0.9768 5.9630 1.3143 C 0 0 0 0 0 0 -0.7560 6.2840 -0.0358 C 0 0 0 0 0 0 -1.4971 7.3333 -0.6054 C 0 0 0 0 0 0 -2.4213 8.0205 0.1993 C 0 0 0 0 0 0 -2.5699 7.6283 1.5404 C 0 0 0 0 0 0 -1.8611 6.6258 2.0959 N 0 0 0 0 0 0 0.8815 -0.2361 6.5027 Cl 0 0 0 0 0 0 2.2923 -1.4423 4.0537 C 0 0 0 0 0 0 0.0179 2.4795 -1.5461 H 0 0 0 0 0 0 0.0135 0.9003 -2.3322 H 0 0 0 0 0 0 -1.3923 1.4334 -1.4103 H 0 0 0 0 0 0 -0.0414 -0.2264 -0.0986 H 0 0 0 0 0 0 1.3719 0.8329 -0.2265 H 0 0 0 0 0 0 1.5695 -0.3876 1.6778 H 0 0 0 0 0 0 -0.8761 1.7323 5.4466 H 0 0 0 0 0 0 -1.5911 5.1924 3.3114 H 0 0 0 0 0 0 0.7791 5.1854 2.2475 H 0 0 0 0 0 0 -0.1012 4.0009 1.2913 H 0 0 0 0 0 0 -0.0437 5.7295 -0.6288 H 0 0 0 0 0 0 -1.3607 7.6053 -1.6419 H 0 0 0 0 0 0 -3.0117 8.8306 -0.2017 H 0 0 0 0 0 0 -3.2725 8.1351 2.1855 H 0 0 0 0 0 0 1.8186 -2.2866 4.5559 H 0 0 0 0 0 0 2.7356 -1.8073 3.1271 H 0 0 0 0 0 0 3.0971 -1.0740 4.6908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 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 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00529143 > -67.2557 > 8.8004e-05 > 1 > 13_R_10_14_30 > 13_R_10_14_30 > ZINC00529143-413 $$$$ ZINC00529184 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.4787 -2.6657 0.0859 C 0 0 0 0 0 0 -0.2430 -1.8312 0.4268 C 0 0 0 0 0 0 -0.6256 -0.4644 0.4557 O 0 0 0 0 0 0 0.3635 0.4951 0.5390 C 0 0 0 0 0 0 1.7003 0.1971 0.9099 C 0 0 0 0 0 0 2.6660 1.2179 1.0097 C 0 0 0 0 0 0 2.3167 2.5564 0.7459 C 0 0 0 0 0 0 0.9944 2.8665 0.3733 C 0 0 0 0 0 0 0.0282 1.8453 0.2693 C 0 0 0 0 0 0 -1.6500 2.3146 -0.1845 S 0 0 0 0 0 0 -1.7458 3.7770 -0.3132 O 0 0 0 0 0 0 -2.1563 1.4278 -1.2421 O 0 0 0 0 0 0 -2.5740 1.9108 1.2123 N 0 0 0 0 0 0 -2.2741 2.1418 2.5037 C 0 0 0 0 0 0 -1.6236 3.3329 2.8965 C 0 0 0 0 0 0 -1.2992 3.5573 4.2472 C 0 0 0 0 0 0 -1.6325 2.5965 5.2185 C 0 0 0 0 0 0 -2.2905 1.4117 4.8383 C 0 0 0 0 0 0 -2.6135 1.1784 3.4845 C 0 0 0 0 0 0 -3.3109 -0.1149 3.0987 C 0 0 0 0 0 0 -0.4892 5.0076 4.7118 Cl 0 0 0 0 0 0 3.3529 3.6560 0.8587 C 0 0 0 0 0 0 -1.8909 -2.3708 -0.8798 H 0 0 0 0 0 0 -1.2320 -3.7262 0.0351 H 0 0 0 0 0 0 -2.2594 -2.5387 0.8352 H 0 0 0 0 0 0 0.5285 -1.9993 -0.3266 H 0 0 0 0 0 0 0.1517 -2.1354 1.3972 H 0 0 0 0 0 0 2.0106 -0.8114 1.1354 H 0 0 0 0 0 0 3.6777 0.9668 1.2960 H 0 0 0 0 0 0 0.7095 3.8880 0.1667 H 0 0 0 0 0 0 -3.1137 1.0794 1.0418 H 0 0 0 0 0 0 -1.3701 4.0901 2.1696 H 0 0 0 0 0 0 -1.3839 2.7716 6.2552 H 0 0 0 0 0 0 -2.5424 0.6823 5.5942 H 0 0 0 0 0 0 -2.7019 -0.6752 2.3891 H 0 0 0 0 0 0 -3.4831 -0.7511 3.9670 H 0 0 0 0 0 0 -4.2776 0.0951 2.6400 H 0 0 0 0 0 0 3.8136 3.8415 -0.1119 H 0 0 0 0 0 0 2.8973 4.5845 1.2051 H 0 0 0 0 0 0 4.1379 3.3848 1.5654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 30 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 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 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 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00529184 > 5.29442 > 7.64722e-05 > 1 > ZINC00529184-414 $$$$ ZINC00529431 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.2563 -2.7510 -6.1666 C 0 0 0 0 0 0 -4.9952 -2.8668 -4.9726 C 0 0 0 0 0 0 -6.4031 -3.0033 -5.0129 C 0 0 0 0 0 0 -7.0550 -3.0512 -6.2633 C 0 0 0 0 0 0 -6.3165 -2.9367 -7.4563 C 0 0 0 0 0 0 -4.9185 -2.7821 -7.4088 C 0 0 0 0 0 0 -7.2654 -2.9911 -9.2367 Br 0 0 0 0 0 0 -7.2066 -3.1297 -3.7821 C 0 0 0 0 0 0 -7.1100 -2.3877 -2.7317 N 0 0 0 0 0 0 -6.2914 -1.3032 -2.7367 N 0 0 0 0 0 0 -6.0305 -0.5398 -1.6644 C 0 0 0 0 0 0 -6.4494 -0.7895 -0.5348 O 0 0 0 0 0 0 -5.1199 0.6024 -1.9029 C 0 0 0 0 0 0 -4.3577 1.2127 -0.9508 C 0 0 0 0 0 0 -3.6651 2.2179 -1.6884 C 0 0 0 0 0 0 -3.9902 2.2235 -2.9782 N 0 0 0 0 0 0 -4.8938 1.2308 -3.1055 N 0 0 0 0 0 0 -5.3647 1.0472 -3.9797 H 0 0 0 0 0 0 -2.6647 3.2156 -1.1826 C 0 0 0 0 0 0 -1.2058 3.0931 -1.5517 C 0 0 0 0 0 0 -1.6494 2.8308 -0.1319 C 0 0 0 0 0 0 -3.1807 -2.6479 -6.1311 H 0 0 0 0 0 0 -4.4721 -2.8685 -4.0254 H 0 0 0 0 0 0 -8.1281 -3.1681 -6.3187 H 0 0 0 0 0 0 -4.3570 -2.6967 -8.3282 H 0 0 0 0 0 0 -7.9576 -3.9209 -3.7681 H 0 0 0 0 0 0 -5.8362 -1.1017 -3.6113 H 0 0 0 0 0 0 -4.3054 0.9715 0.1010 H 0 0 0 0 0 0 -3.0878 4.2169 -1.1322 H 0 0 0 0 0 0 -0.9180 2.2379 -2.1602 H 0 0 0 0 0 0 -0.6642 4.0145 -1.7540 H 0 0 0 0 0 0 -1.6438 1.7984 0.2122 H 0 0 0 0 0 0 -1.4020 3.5758 0.6211 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00529431 > 25.5061 > 0.00010861 > 1 > ZINC00529431-415 $$$$ ZINC00529432 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -10.1541 -5.0846 -5.0037 C 0 0 0 0 0 0 -8.9722 -4.3279 -4.8752 C 0 0 0 0 0 0 -8.5510 -3.8680 -3.6075 C 0 0 0 0 0 0 -9.3313 -4.1767 -2.4684 C 0 0 0 0 0 0 -10.5115 -4.9326 -2.5974 C 0 0 0 0 0 0 -10.9234 -5.3867 -3.8639 C 0 0 0 0 0 0 -11.6170 -5.3681 -0.9653 Br 0 0 0 0 0 0 -7.3128 -3.0803 -3.5032 C 0 0 0 0 0 0 -6.8798 -2.6362 -2.3777 N 0 0 0 0 0 0 -5.7284 -1.9204 -2.3854 N 0 0 0 0 0 0 -5.1943 -1.3431 -1.2968 C 0 0 0 0 0 0 -5.7420 -1.3391 -0.1948 O 0 0 0 0 0 0 -3.9156 -0.6287 -1.5101 C 0 0 0 0 0 0 -3.4440 0.3880 -0.7329 C 0 0 0 0 0 0 -2.2054 0.7223 -1.3561 C 0 0 0 0 0 0 -1.9438 -0.0361 -2.4171 N 0 0 0 0 0 0 -2.9970 -0.8736 -2.5042 N 0 0 0 0 0 0 -3.0347 -1.6132 -3.1902 H 0 0 0 0 0 0 -1.2191 1.7786 -0.9517 C 0 0 0 0 0 0 0.1110 1.3945 -0.3492 C 0 0 0 0 0 0 -0.9401 2.0613 0.5062 C 0 0 0 0 0 0 -10.4717 -5.4336 -5.9758 H 0 0 0 0 0 0 -8.3924 -4.1036 -5.7596 H 0 0 0 0 0 0 -9.0334 -3.8372 -1.4862 H 0 0 0 0 0 0 -11.8306 -5.9664 -3.9556 H 0 0 0 0 0 0 -6.7614 -2.8777 -4.4230 H 0 0 0 0 0 0 -5.2856 -1.7938 -3.2797 H 0 0 0 0 0 0 -3.9142 0.8186 0.1392 H 0 0 0 0 0 0 -1.2347 2.6248 -1.6356 H 0 0 0 0 0 0 0.2963 0.3337 -0.1909 H 0 0 0 0 0 0 0.9786 1.9823 -0.6406 H 0 0 0 0 0 0 -1.4466 1.4458 1.2471 H 0 0 0 0 0 0 -0.7759 3.0977 0.7928 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00529432 > 20.8257 > 9.34077e-05 > 1 > ZINC00529432-416 $$$$ ZINC00531757 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.6805 3.5908 -0.5295 C 0 0 0 0 0 0 3.5008 2.3493 0.1345 O 0 0 0 0 0 0 2.2933 1.6965 -0.0012 C 0 0 0 0 0 0 1.2100 2.2044 -0.7620 C 0 0 0 0 0 0 0.0013 1.4901 -0.8504 C 0 0 0 0 0 0 -0.1354 0.2588 -0.1821 C 0 0 0 0 0 0 0.9388 -0.2606 0.5654 C 0 0 0 0 0 0 2.1554 0.4580 0.6692 C 0 0 0 0 0 0 3.2386 0.0174 1.4011 O 0 0 0 0 0 0 3.0958 -1.1623 2.1778 C 0 0 0 0 0 0 -1.4159 -0.4940 -0.2466 C 0 0 0 0 0 0 -1.5208 -1.6932 -0.7168 N 0 0 0 0 0 0 -2.8321 -1.9846 -0.5599 N 0 0 0 0 0 0 -3.2021 -2.8826 -0.8369 H 0 0 0 0 0 0 -3.5622 -1.0187 0.0174 C 0 0 0 0 0 0 -5.1835 -1.0822 0.3803 S 0 0 0 0 0 0 -2.6484 -0.0485 0.2070 N 0 0 0 0 0 0 -2.8145 1.1684 1.0125 C 0 0 0 0 0 0 -2.3331 1.0040 2.4459 C 0 0 0 0 0 0 -3.0964 0.2719 3.3793 C 0 0 0 0 0 0 -2.6312 0.1025 4.6977 C 0 0 0 0 0 0 -1.4001 0.6633 5.0889 C 0 0 0 0 0 0 -0.6362 1.3972 4.1613 C 0 0 0 0 0 0 -1.1031 1.5696 2.8442 C 0 0 0 0 0 0 3.5860 3.4824 -1.6108 H 0 0 0 0 0 0 2.9704 4.3391 -0.1754 H 0 0 0 0 0 0 4.6830 3.9655 -0.3232 H 0 0 0 0 0 0 1.2810 3.1446 -1.2863 H 0 0 0 0 0 0 -0.8180 1.8894 -1.4314 H 0 0 0 0 0 0 0.7995 -1.2069 1.0657 H 0 0 0 0 0 0 2.9170 -2.0347 1.5480 H 0 0 0 0 0 0 4.0173 -1.3404 2.7319 H 0 0 0 0 0 0 2.2877 -1.0669 2.9046 H 0 0 0 0 0 0 -2.2899 2.0005 0.5440 H 0 0 0 0 0 0 -3.8635 1.4668 1.0335 H 0 0 0 0 0 0 -4.0427 -0.1624 3.0904 H 0 0 0 0 0 0 -3.2205 -0.4584 5.4086 H 0 0 0 0 0 0 -1.0436 0.5326 6.1003 H 0 0 0 0 0 0 0.3088 1.8284 4.4591 H 0 0 0 0 0 0 -0.5052 2.1314 2.1408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 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 10 31 1 0 0 0 10 32 1 0 0 0 10 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 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00531757 > 28.4754 > 0.000102478 > 1 > ZINC00531757-417 $$$$ ZINC00532115 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9717 5.6411 -3.7523 C 0 0 0 0 0 0 2.1400 4.6667 -2.5722 C 0 0 0 0 0 0 0.7921 3.9160 -2.3359 C 0 0 0 0 0 0 0.3583 3.6079 -0.8657 C 0 0 1 0 0 0 0.9982 4.5888 0.1480 C 0 0 0 0 0 0 2.4450 4.9514 -0.1891 C 0 0 0 0 0 0 2.4766 5.5250 -1.4872 O 0 0 0 0 0 0 -1.1631 3.6880 -0.7569 C 0 0 0 0 0 0 -1.8962 4.7420 -0.9269 N 0 0 0 0 0 0 -3.2754 4.5944 -0.7782 C 0 0 0 0 0 0 -4.0879 4.3750 -1.9108 C 0 0 0 0 0 0 -5.4797 4.2167 -1.7647 C 0 0 0 0 0 0 -6.0670 4.2858 -0.4867 C 0 0 0 0 0 0 -5.2623 4.5206 0.6448 C 0 0 0 0 0 0 -3.8706 4.6793 0.4995 C 0 0 0 0 0 0 -1.5868 2.4154 -0.4538 N 0 0 0 0 0 0 -0.6037 1.5246 -0.2794 C 0 0 0 0 0 0 -0.8347 -0.0643 0.1444 S 0 0 0 0 0 0 0.5561 2.1913 -0.5000 N 0 0 0 0 0 0 1.8561 1.5931 -0.1953 C 0 0 0 0 0 0 2.1722 1.6574 1.2392 C 0 0 0 0 0 0 2.4187 1.7186 2.3663 N 0 0 0 0 0 0 3.3335 3.7481 -2.9073 C 0 0 0 0 0 0 2.8887 6.2004 -3.9414 H 0 0 0 0 0 0 1.7084 5.1169 -4.6715 H 0 0 0 0 0 0 1.1912 6.3767 -3.5530 H 0 0 0 0 0 0 0.7516 3.0124 -2.9456 H 0 0 0 0 0 0 0.0197 4.5494 -2.7766 H 0 0 0 0 0 0 0.4438 5.5294 0.1551 H 0 0 0 0 0 0 0.9277 4.2043 1.1666 H 0 0 0 0 0 0 2.8044 5.6988 0.5187 H 0 0 0 0 0 0 3.1224 4.1054 -0.1011 H 0 0 0 0 0 0 -3.6464 4.3282 -2.8960 H 0 0 0 0 0 0 -6.0978 4.0475 -2.6346 H 0 0 0 0 0 0 -7.1355 4.1680 -0.3753 H 0 0 0 0 0 0 -5.7133 4.5850 1.6245 H 0 0 0 0 0 0 -3.2623 4.8681 1.3728 H 0 0 0 0 0 0 -2.5573 2.1741 -0.3266 H 0 0 0 0 0 0 1.9008 0.5491 -0.5065 H 0 0 0 0 0 0 2.6504 2.0911 -0.7290 H 0 0 0 0 0 0 3.6935 3.1629 -2.0703 H 0 0 0 0 0 0 3.0890 3.0596 -3.7167 H 0 0 0 0 0 0 4.1896 4.3379 -3.2371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00532115 > 4_S_19_8_3_5 > 10.9693 > 7.66611e-05 > 1 > 4_S_19_8_3_5 > 4_S_19_8_3_5 > ZINC00532115-418 $$$$ ZINC00532117 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.7277 1.9607 -1.4930 C 0 0 0 0 0 0 1.0991 2.0198 -0.0869 C 0 0 0 0 0 0 2.0554 1.5967 1.0666 C 0 0 0 0 0 0 2.0673 0.0947 1.4979 C 0 0 2 0 0 0 0.7123 -0.6056 1.2145 C 0 0 0 0 0 0 0.0195 -0.1414 -0.0702 C 0 0 0 0 0 0 -0.1119 1.2717 -0.0508 O 0 0 0 0 0 0 2.3764 0.0032 2.9919 C 0 0 0 0 0 0 1.6509 0.4620 3.9618 N 0 0 0 0 0 0 2.1246 0.2753 5.2606 C 0 0 0 0 0 0 1.7052 -0.8429 6.0125 C 0 0 0 0 0 0 2.1888 -1.0391 7.3206 C 0 0 0 0 0 0 3.0867 -0.1137 7.8867 C 0 0 0 0 0 0 3.4955 1.0120 7.1461 C 0 0 0 0 0 0 3.0124 1.2090 5.8381 C 0 0 0 0 0 0 3.5746 -0.6637 3.0902 N 0 0 0 0 0 0 4.0941 -1.0576 1.9222 C 0 0 0 0 0 0 5.5198 -1.8940 1.7614 S 0 0 0 0 0 0 3.2230 -0.6543 0.9642 N 0 0 0 0 0 0 3.4766 -0.8936 -0.4571 C 0 0 0 0 0 0 4.4053 0.0950 -1.0260 C 0 0 0 0 0 0 5.1300 0.8782 -1.4699 N 0 0 0 0 0 0 0.6358 3.4687 0.1456 C 0 0 0 0 0 0 1.0423 2.3638 -2.2393 H 0 0 0 0 0 0 2.6403 2.5563 -1.5414 H 0 0 0 0 0 0 1.9757 0.9596 -1.8234 H 0 0 0 0 0 0 1.7424 2.1822 1.9332 H 0 0 0 0 0 0 3.0678 1.9527 0.8692 H 0 0 0 0 0 0 0.0105 -0.3877 2.0222 H 0 0 0 0 0 0 0.8258 -1.6904 1.2146 H 0 0 0 0 0 0 -0.9831 -0.5680 -0.1089 H 0 0 0 0 0 0 0.5167 -0.4875 -0.9720 H 0 0 0 0 0 0 1.0103 -1.5538 5.5888 H 0 0 0 0 0 0 1.8660 -1.8972 7.8921 H 0 0 0 0 0 0 3.4546 -0.2625 8.8919 H 0 0 0 0 0 0 4.1758 1.7285 7.5836 H 0 0 0 0 0 0 3.3249 2.0806 5.2805 H 0 0 0 0 0 0 4.0283 -0.8541 3.9701 H 0 0 0 0 0 0 3.9104 -1.8809 -0.6177 H 0 0 0 0 0 0 2.5602 -0.8941 -1.0330 H 0 0 0 0 0 0 0.1070 3.5723 1.0940 H 0 0 0 0 0 0 1.4783 4.1610 0.1571 H 0 0 0 0 0 0 -0.0507 3.7965 -0.6358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00532117 > 4_R_19_8_3_5 > 9.83142 > 0.000108176 > 1 > 4_R_19_8_3_5 > 4_R_19_8_3_5 > ZINC00532117-419 $$$$ ZINC00533153 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.2291 1.5649 1.6132 C 0 0 0 0 0 0 -5.2199 2.6717 1.2712 C 0 0 0 0 0 0 -4.1720 2.2684 0.2089 C 0 0 0 0 0 0 -4.7945 2.0727 -1.1926 C 0 0 0 0 0 0 -3.7891 1.6766 -2.2864 C 0 0 0 0 0 0 -3.0756 3.2375 0.1656 N 0 0 0 0 0 0 -1.7056 3.0381 0.1514 C 0 0 0 0 0 0 -1.0672 4.2584 0.0812 C 0 0 0 0 0 0 -2.1871 5.1439 0.0151 C 0 0 0 0 0 0 -3.3600 4.5488 0.0524 N 0 0 0 0 0 0 -2.1902 6.5018 -0.0701 O 0 0 0 0 0 0 0.3856 4.6968 0.0381 C 0 0 2 0 0 0 0.6495 4.9624 -0.9864 H 0 0 0 0 0 0 1.5362 3.3995 0.5493 S 0 0 0 0 0 0 1.0936 2.1510 -0.6766 C 0 0 0 0 0 0 -0.0444 1.2606 -0.1955 C 0 0 0 0 0 0 0.0975 0.0427 -0.2177 O 0 0 0 0 0 0 -1.2059 1.7769 0.2197 N 0 0 0 0 0 0 0.6289 5.9169 0.9194 C 0 0 0 0 0 0 0.3319 5.8721 2.3003 C 0 0 0 0 0 0 0.5443 7.0047 3.1108 C 0 0 0 0 0 0 1.0567 8.1880 2.5478 C 0 0 0 0 0 0 1.3557 8.2389 1.1735 C 0 0 0 0 0 0 1.1442 7.1074 0.3606 C 0 0 0 0 0 0 1.2601 9.2762 3.3255 F 0 0 0 0 0 0 -5.7265 0.6559 1.9443 H 0 0 0 0 0 0 -6.8916 1.8864 2.4173 H 0 0 0 0 0 0 -6.8577 1.3126 0.7595 H 0 0 0 0 0 0 -4.7020 2.9557 2.1885 H 0 0 0 0 0 0 -5.7551 3.5654 0.9458 H 0 0 0 0 0 0 -3.7535 1.3128 0.5237 H 0 0 0 0 0 0 -5.5687 1.3074 -1.1464 H 0 0 0 0 0 0 -5.2979 2.9929 -1.4937 H 0 0 0 0 0 0 -3.0579 2.4655 -2.4648 H 0 0 0 0 0 0 -3.2501 0.7666 -2.0214 H 0 0 0 0 0 0 -4.3022 1.4934 -3.2309 H 0 0 0 0 0 0 -1.4263 6.8930 0.3267 H 0 0 0 0 0 0 1.9696 1.5254 -0.8514 H 0 0 0 0 0 0 0.8384 2.6100 -1.6316 H 0 0 0 0 0 0 -1.8652 1.0672 0.4946 H 0 0 0 0 0 0 -0.0566 4.9645 2.7410 H 0 0 0 0 0 0 0.3187 6.9691 4.1666 H 0 0 0 0 0 0 1.7520 9.1496 0.7486 H 0 0 0 0 0 0 1.3844 7.1608 -0.6919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 37 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 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00533153 > 12_R_14_8_19_13 > -4.02229 > 6.42468e-05 > 1 > 12_R_14_8_19_13 > 12_R_14_8_19_13 > ZINC00533153-420 $$$$ ZINC00533154 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.7743 9.9877 -5.3275 C 0 0 0 0 0 0 -2.0733 8.7766 -4.6932 C 0 0 0 0 0 0 -2.7544 8.2506 -3.4092 C 0 0 0 0 0 0 -4.1318 7.6076 -3.6905 C 0 0 0 0 0 0 -4.8460 7.0588 -2.4442 C 0 0 0 0 0 0 -1.8768 7.3187 -2.6990 N 0 0 0 0 0 0 -1.5210 7.2674 -1.3622 C 0 0 0 0 0 0 -0.7085 6.1740 -1.1468 C 0 0 0 0 0 0 -0.6299 5.6343 -2.4683 C 0 0 0 0 0 0 -1.3185 6.2959 -3.3733 N 0 0 0 0 0 0 0.0405 4.5300 -2.8953 O 0 0 0 0 0 0 -0.0055 5.5954 0.0689 C 0 0 1 0 0 0 1.0494 5.8709 0.0377 H 0 0 0 0 0 0 -0.6577 6.2198 1.6353 S 0 0 0 0 0 0 -0.3653 7.9802 1.3680 C 0 0 0 0 0 0 -1.5423 8.6489 0.6708 C 0 0 0 0 0 0 -2.0585 9.6376 1.1808 O 0 0 0 0 0 0 -2.0057 8.1975 -0.4993 N 0 0 0 0 0 0 -0.0954 4.0735 0.0976 C 0 0 0 0 0 0 1.0802 3.2908 0.1094 C 0 0 0 0 0 0 0.9956 1.8842 0.1220 C 0 0 0 0 0 0 -0.2615 1.2514 0.1255 C 0 0 0 0 0 0 -1.4364 2.0256 0.1150 C 0 0 0 0 0 0 -1.3546 3.4319 0.1024 C 0 0 0 0 0 0 -0.3395 -0.0991 0.1368 F 0 0 0 0 0 0 -3.7716 9.7355 -5.6872 H 0 0 0 0 0 0 -2.8678 10.8103 -4.6181 H 0 0 0 0 0 0 -2.2062 10.3538 -6.1832 H 0 0 0 0 0 0 -1.0472 9.0623 -4.4572 H 0 0 0 0 0 0 -1.9945 7.9743 -5.4287 H 0 0 0 0 0 0 -2.9127 9.1120 -2.7606 H 0 0 0 0 0 0 -4.7867 8.3361 -4.1677 H 0 0 0 0 0 0 -4.0084 6.7967 -4.4103 H 0 0 0 0 0 0 -4.2875 6.2412 -1.9873 H 0 0 0 0 0 0 -4.9900 7.8351 -1.6926 H 0 0 0 0 0 0 -5.8295 6.6686 -2.7073 H 0 0 0 0 0 0 0.1412 3.8802 -2.2157 H 0 0 0 0 0 0 0.5538 8.1459 0.8060 H 0 0 0 0 0 0 -0.2290 8.4512 2.3421 H 0 0 0 0 0 0 -2.7804 8.7408 -0.8446 H 0 0 0 0 0 0 2.0531 3.7615 0.1126 H 0 0 0 0 0 0 1.8936 1.2837 0.1334 H 0 0 0 0 0 0 -2.3993 1.5360 0.1202 H 0 0 0 0 0 0 -2.2617 4.0203 0.1000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 37 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 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00533154 > 12_S_14_8_19_13 > -4.02799 > 0.000107098 > 1 > 12_S_14_8_19_13 > 12_S_14_8_19_13 > ZINC00533154-421 $$$$ ZINC00534216 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.8981 -1.9758 -1.0883 C 0 0 0 0 0 0 7.1773 -1.1079 0.0001 O 0 0 0 0 0 0 6.1373 -0.7445 0.8270 C 0 0 0 0 0 0 6.4531 0.0816 1.9230 C 0 0 0 0 0 0 5.4539 0.5030 2.8215 C 0 0 0 0 0 0 4.1113 0.1150 2.6308 C 0 0 0 0 0 0 3.7905 -0.7287 1.5418 C 0 0 0 0 0 0 4.7923 -1.1515 0.6452 C 0 0 0 0 0 0 3.0576 0.5693 3.6009 C 0 0 0 0 0 0 3.3313 0.7199 4.7893 O 0 0 0 0 0 0 1.8850 0.8655 3.0228 N 0 0 0 0 0 0 0.6636 1.2796 3.6013 C 0 0 0 0 0 0 -0.3552 1.6448 2.6871 C 0 0 0 0 0 0 -0.4363 1.7050 1.2407 C 0 0 0 0 0 0 -1.6482 2.1332 0.8212 C 0 0 0 0 0 0 -2.7971 2.4886 2.0690 S 0 0 0 0 0 0 -1.5928 2.0508 3.2885 C 0 0 0 0 0 0 -1.8518 2.1050 4.6223 N 0 0 0 0 0 0 -0.8039 1.7288 5.3478 C 0 0 0 0 0 0 0.3909 1.3285 4.9231 N 0 0 0 0 0 0 -1.7869 2.2191 -0.6455 C 0 0 0 0 0 0 -0.4435 1.6309 -1.1501 C 0 0 0 0 0 0 0.4698 1.4249 0.0911 C 0 0 0 0 0 0 6.1954 -1.5231 -1.7889 H 0 0 0 0 0 0 7.8207 -2.1784 -1.6321 H 0 0 0 0 0 0 6.5020 -2.9321 -0.7441 H 0 0 0 0 0 0 7.4766 0.3907 2.0787 H 0 0 0 0 0 0 5.7193 1.1294 3.6623 H 0 0 0 0 0 0 2.7786 -1.0760 1.3924 H 0 0 0 0 0 0 4.5055 -1.7960 -0.1714 H 0 0 0 0 0 0 1.8722 0.7936 2.0210 H 0 0 0 0 0 0 -0.9414 1.7450 6.4191 H 0 0 0 0 0 0 -1.9098 3.2573 -0.9562 H 0 0 0 0 0 0 -2.6449 1.6475 -1.0011 H 0 0 0 0 0 0 0.0237 2.2627 -1.9063 H 0 0 0 0 0 0 -0.6342 0.6637 -1.6172 H 0 0 0 0 0 0 0.8719 0.4115 0.1198 H 0 0 0 0 0 0 1.3074 2.1239 0.0740 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00534216 > -8.21092 > 0.000118703 > 1 > ZINC00534216-422 $$$$ ZINC00536316 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2495 5.2153 -0.4018 C 0 0 0 0 0 0 -4.8447 4.8565 1.0108 C 0 0 0 0 0 0 -5.1153 5.7255 2.0827 C 0 0 0 0 0 0 -4.7124 5.3449 3.3771 C 0 0 0 0 0 0 -4.0408 4.1192 3.5499 C 0 0 0 0 0 0 -3.8443 3.3122 2.4114 C 0 0 0 0 0 0 -4.2179 3.6744 1.1667 N 0 0 0 0 0 0 -3.6086 3.6789 4.9157 C 0 0 0 0 0 0 -4.2480 4.0151 5.9112 O 0 0 0 0 0 0 -2.4591 2.9873 4.9661 N 0 0 0 0 0 0 -1.9156 2.4883 6.1048 N 0 0 0 0 0 0 -0.7515 1.9307 6.0801 C 0 0 0 0 0 0 0.1932 1.9061 4.9407 C 0 0 0 0 0 0 0.4433 3.0725 4.1828 C 0 0 0 0 0 0 1.3516 3.0464 3.1100 C 0 0 0 0 0 0 2.0329 1.8593 2.7859 C 0 0 0 0 0 0 1.8155 0.6852 3.5457 C 0 0 0 0 0 0 0.9023 0.7220 4.6194 C 0 0 0 0 0 0 0.7305 -0.4339 5.3231 O 0 0 0 0 0 0 2.4423 -0.5225 3.3127 O 0 0 0 0 0 0 3.3683 -0.5986 2.2375 C 0 0 0 0 0 0 1.6324 4.4770 2.1902 Cl 0 0 0 0 0 0 -4.4613 5.7957 -0.8806 H 0 0 0 0 0 0 -5.4247 4.3176 -0.9955 H 0 0 0 0 0 0 -6.1656 5.8058 -0.4036 H 0 0 0 0 0 0 -5.6247 6.6649 1.9241 H 0 0 0 0 0 0 -4.9103 5.9898 4.2217 H 0 0 0 0 0 0 -3.3584 2.3503 2.4883 H 0 0 0 0 0 0 -1.9489 2.7917 4.1202 H 0 0 0 0 0 0 -0.4258 1.4176 6.9860 H 0 0 0 0 0 0 -0.0484 4.0026 4.4309 H 0 0 0 0 0 0 2.7217 1.8797 1.9555 H 0 0 0 0 0 0 1.2833 -1.1085 4.9495 H 0 0 0 0 0 0 4.2059 0.0852 2.3827 H 0 0 0 0 0 0 2.8886 -0.3847 1.2814 H 0 0 0 0 0 0 3.7746 -1.6086 2.1825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00536316 > -16.2633 > 9.79878e-05 > 1 > ZINC00536316-423 $$$$ ZINC00536317 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.5889 -6.6285 -0.0461 C 0 0 0 0 0 0 -6.1737 -6.0952 -0.0735 C 0 0 0 0 0 0 -5.1045 -6.8584 0.4281 C 0 0 0 0 0 0 -3.8070 -6.3133 0.3817 C 0 0 0 0 0 0 -3.6281 -5.0209 -0.1488 C 0 0 0 0 0 0 -4.7648 -4.3536 -0.6475 C 0 0 0 0 0 0 -6.0120 -4.8647 -0.5975 N 0 0 0 0 0 0 -2.2583 -4.4190 -0.2282 C 0 0 0 0 0 0 -1.2692 -5.1333 -0.3842 O 0 0 0 0 0 0 -2.1851 -3.0904 -0.0450 N 0 0 0 0 0 0 -1.0245 -2.3952 -0.0821 N 0 0 0 0 0 0 -1.0785 -1.1272 0.1198 C 0 0 0 0 0 0 0.1152 -0.2536 0.1083 C 0 0 0 0 0 0 -0.1039 1.1224 0.3311 C 0 0 0 0 0 0 0.9686 2.0291 0.3381 C 0 0 0 0 0 0 2.2799 1.5747 0.1225 C 0 0 0 0 0 0 2.5325 0.2005 -0.1034 C 0 0 0 0 0 0 1.4479 -0.7095 -0.1094 C 0 0 0 0 0 0 1.7313 -2.0299 -0.3300 O 0 0 0 0 0 0 3.7947 -0.3147 -0.3216 O 0 0 0 0 0 0 4.9024 0.5725 -0.3231 C 0 0 0 0 0 0 0.6719 3.7054 0.6127 Cl 0 0 0 0 0 0 -8.0574 -6.3974 0.9102 H 0 0 0 0 0 0 -8.1886 -6.1814 -0.8396 H 0 0 0 0 0 0 -7.5973 -7.7095 -0.1847 H 0 0 0 0 0 0 -5.2675 -7.8449 0.8373 H 0 0 0 0 0 0 -2.9645 -6.8787 0.7545 H 0 0 0 0 0 0 -4.6833 -3.3717 -1.0907 H 0 0 0 0 0 0 -3.0197 -2.5572 0.1428 H 0 0 0 0 0 0 -2.0431 -0.6534 0.3107 H 0 0 0 0 0 0 -1.1017 1.5008 0.4996 H 0 0 0 0 0 0 3.0758 2.3026 0.1356 H 0 0 0 0 0 0 0.9538 -2.5779 -0.3205 H 0 0 0 0 0 0 5.0160 1.0709 0.6405 H 0 0 0 0 0 0 5.8145 0.0055 -0.5093 H 0 0 0 0 0 0 4.8136 1.3208 -1.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00536317 > -16.0107 > 0.000278762 > 1 > ZINC00536317-424 $$$$ ZINC00539607 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.0278 5.6522 0.3401 C 0 0 0 0 0 0 -3.9545 6.2560 1.7631 C 0 0 0 0 0 0 -3.7452 7.7771 1.5442 C 0 0 0 0 0 0 -2.6847 5.7222 2.4996 C 0 0 0 0 0 0 -1.4926 6.0148 1.7958 O 0 0 0 0 0 0 -5.1836 5.9406 2.5653 N 0 0 0 0 0 0 -5.8244 6.8840 3.3947 C 0 0 0 0 0 0 -5.9491 6.6646 4.7309 C 0 0 0 0 0 0 -5.4677 5.3571 5.2188 C 0 0 0 0 0 0 -5.1201 5.0537 6.8188 S 0 0 0 0 0 0 -5.3938 4.3492 4.2875 N 0 0 0 0 0 0 -5.3677 4.6123 3.0124 C 0 0 0 0 0 0 -5.5288 3.4661 2.0708 C 0 0 0 0 0 0 -4.8390 2.2544 2.2965 C 0 0 0 0 0 0 -5.0009 1.1733 1.4078 C 0 0 0 0 0 0 -5.8580 1.2961 0.2969 C 0 0 0 0 0 0 -6.5590 2.4977 0.0766 C 0 0 0 0 0 0 -6.3992 3.5798 0.9645 C 0 0 0 0 0 0 -6.6947 7.6206 5.6697 C 0 0 0 0 0 0 -7.2443 8.8803 4.9766 C 0 0 0 0 0 0 -7.7128 8.5766 3.5497 C 0 0 0 0 0 0 -6.5301 8.0614 2.7194 C 0 0 0 0 0 0 -3.2231 6.0302 -0.2920 H 0 0 0 0 0 0 -3.9096 4.5701 0.3373 H 0 0 0 0 0 0 -4.9670 5.8993 -0.1546 H 0 0 0 0 0 0 -4.5465 8.2178 0.9530 H 0 0 0 0 0 0 -3.6456 8.3181 2.4853 H 0 0 0 0 0 0 -2.8330 7.9829 0.9831 H 0 0 0 0 0 0 -2.6155 6.1529 3.5001 H 0 0 0 0 0 0 -2.7157 4.6390 2.6258 H 0 0 0 0 0 0 -0.7593 5.6565 2.2739 H 0 0 0 0 0 0 -4.1861 2.1518 3.1520 H 0 0 0 0 0 0 -4.4702 0.2483 1.5817 H 0 0 0 0 0 0 -5.9825 0.4654 -0.3831 H 0 0 0 0 0 0 -7.2217 2.5882 -0.7720 H 0 0 0 0 0 0 -6.9433 4.4975 0.7931 H 0 0 0 0 0 0 -6.0495 7.9132 6.4992 H 0 0 0 0 0 0 -7.5278 7.0658 6.1042 H 0 0 0 0 0 0 -8.0591 9.3038 5.5656 H 0 0 0 0 0 0 -6.4663 9.6448 4.9430 H 0 0 0 0 0 0 -8.5135 7.8354 3.5675 H 0 0 0 0 0 0 -8.1290 9.4742 3.0904 H 0 0 0 0 0 0 -5.8374 8.8953 2.6238 H 0 0 0 0 0 0 -6.8539 7.7852 1.7150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 22 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 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 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC00539607 > 41.2876 > 8.64652e-05 > 1 > ZINC00539607-425 $$$$ ZINC00540184 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.5858 -4.7160 -0.6161 C 0 0 0 0 0 0 0.5693 -4.0800 0.1444 O 0 0 0 0 0 0 0.4134 -2.7178 0.0130 C 0 0 0 0 0 0 -0.6310 -2.1221 0.7464 C 0 0 0 0 0 0 -0.8649 -0.7352 0.6740 C 0 0 0 0 0 0 -0.0448 0.0869 -0.1265 C 0 0 0 0 0 0 0.9942 -0.5077 -0.8795 C 0 0 0 0 0 0 1.2252 -1.8962 -0.8077 C 0 0 0 0 0 0 -0.3084 1.5644 -0.1953 C 0 0 0 0 0 0 -1.4576 1.9939 -0.1253 O 0 0 0 0 0 0 0.8065 2.3083 -0.2320 N 0 0 0 0 0 0 0.9644 3.7089 -0.3402 C 0 0 0 0 0 0 2.2753 4.2174 -0.1251 C 0 0 0 0 0 0 3.5576 3.6016 0.2068 C 0 0 0 0 0 0 4.5431 4.5563 0.3336 C 0 0 0 0 0 0 4.0162 6.1892 0.0592 S 0 0 0 0 0 0 2.3812 5.6389 -0.2479 C 0 0 0 0 0 0 1.3771 6.5026 -0.5546 N 0 0 0 0 0 0 0.2227 5.8752 -0.7398 C 0 0 0 0 0 0 -0.0236 4.5730 -0.6582 N 0 0 0 0 0 0 5.9664 4.2716 0.6884 C 0 0 0 0 0 0 6.1324 2.8774 1.3131 C 0 0 0 0 0 0 5.3492 1.8180 0.5183 C 0 0 0 0 0 0 3.8426 2.1363 0.4365 C 0 0 0 0 0 0 1.5697 -5.7867 -0.4130 H 0 0 0 0 0 0 1.4259 -4.5814 -1.6867 H 0 0 0 0 0 0 2.5757 -4.3447 -0.3477 H 0 0 0 0 0 0 -1.2638 -2.7391 1.3678 H 0 0 0 0 0 0 -1.6782 -0.2990 1.2379 H 0 0 0 0 0 0 1.6122 0.0894 -1.5340 H 0 0 0 0 0 0 2.0273 -2.3099 -1.3993 H 0 0 0 0 0 0 1.6638 1.7929 -0.1467 H 0 0 0 0 0 0 -0.6212 6.5006 -0.9920 H 0 0 0 0 0 0 6.5745 4.3404 -0.2143 H 0 0 0 0 0 0 6.3453 5.0325 1.3721 H 0 0 0 0 0 0 7.1890 2.6154 1.3758 H 0 0 0 0 0 0 5.7564 2.8959 2.3371 H 0 0 0 0 0 0 5.7579 1.7819 -0.4926 H 0 0 0 0 0 0 5.5014 0.8248 0.9427 H 0 0 0 0 0 0 3.4107 1.5247 -0.3552 H 0 0 0 0 0 0 3.3688 1.8203 1.3674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00540184 > -21.2863 > 9.10653e-05 > 1 > ZINC00540184-426 $$$$ ZINC00541763 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.1501 -0.5326 1.4138 C 0 0 0 0 0 0 -4.9962 -0.2813 -0.0996 C 0 0 1 0 0 0 -3.9223 -0.1756 -0.2318 H 0 0 0 0 0 0 -5.3807 -1.5088 -0.9474 C 0 0 0 0 0 0 -4.3988 -2.5109 -0.7858 O 0 0 0 0 0 0 -5.6272 0.9853 -0.5335 N 0 0 0 0 0 0 -4.8277 2.0781 -0.9071 C 0 0 0 0 0 0 -5.1917 3.3568 -0.6270 C 0 0 0 0 0 0 -6.4956 3.5466 0.0428 C 0 0 0 0 0 0 -6.9937 5.0088 0.6698 S 0 0 0 0 0 0 -7.3509 2.4750 0.0854 N 0 0 0 0 0 0 -6.9755 1.2753 -0.2417 C 0 0 0 0 0 0 -8.0535 0.2485 -0.3148 C 0 0 0 0 0 0 -8.3093 -0.4240 -1.5296 C 0 0 0 0 0 0 -9.3417 -1.3800 -1.6035 C 0 0 0 0 0 0 -10.1296 -1.6546 -0.4686 C 0 0 0 0 0 0 -9.8938 -0.9659 0.7374 C 0 0 0 0 0 0 -8.8627 -0.0089 0.8126 C 0 0 0 0 0 0 -4.3336 4.5643 -1.0316 C 0 0 0 0 0 0 -2.9537 4.1930 -1.5996 C 0 0 0 0 0 0 -3.0395 2.9586 -2.4985 C 0 0 0 0 0 0 -3.5520 1.7597 -1.6911 C 0 0 0 0 0 0 -4.8164 0.3287 1.9929 H 0 0 0 0 0 0 -6.1806 -0.7488 1.6933 H 0 0 0 0 0 0 -4.5474 -1.3867 1.7247 H 0 0 0 0 0 0 -6.3426 -1.9206 -0.6437 H 0 0 0 0 0 0 -5.4393 -1.2486 -2.0052 H 0 0 0 0 0 0 -4.6767 -3.2913 -1.2428 H 0 0 0 0 0 0 -7.7196 -0.2024 -2.4074 H 0 0 0 0 0 0 -9.5367 -1.8958 -2.5328 H 0 0 0 0 0 0 -10.9251 -2.3839 -0.5260 H 0 0 0 0 0 0 -10.5086 -1.1648 1.6035 H 0 0 0 0 0 0 -8.6915 0.5281 1.7353 H 0 0 0 0 0 0 -4.1887 5.2304 -0.1801 H 0 0 0 0 0 0 -4.8926 5.1289 -1.7792 H 0 0 0 0 0 0 -2.2625 3.9936 -0.7790 H 0 0 0 0 0 0 -2.5376 5.0387 -2.1491 H 0 0 0 0 0 0 -3.7060 3.1574 -3.3392 H 0 0 0 0 0 0 -2.0611 2.7316 -2.9239 H 0 0 0 0 0 0 -3.7121 0.9061 -2.3513 H 0 0 0 0 0 0 -2.7738 1.4766 -0.9810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 22 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 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 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 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00541763 > 2_S_6_4_1_3 > 30.1434 > 0.000129299 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC00541763-427 $$$$ ZINC00544086 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4706 0.7477 2.3118 C 0 0 0 0 0 0 -0.2128 2.0693 1.8869 C 0 0 0 0 0 0 -0.9133 2.5848 3.1704 C 0 0 0 0 0 0 0.8675 3.1296 1.5069 C 0 0 0 0 0 0 1.7759 3.3725 2.5644 O 0 0 0 0 0 0 -1.1590 1.8742 0.7378 N 0 0 0 0 0 0 -2.4645 2.4021 0.7091 C 0 0 0 0 0 0 -2.9662 3.0345 -0.3524 C 0 0 0 0 0 0 -2.1313 3.1510 -1.5472 C 0 0 0 0 0 0 -2.5190 4.1676 -2.8041 S 0 0 0 0 0 0 -1.0442 2.3102 -1.6026 N 0 0 0 0 0 0 -0.6432 1.6247 -0.5652 C 0 0 0 0 0 0 0.3614 0.5586 -0.8480 C 0 0 0 0 0 0 1.5323 0.8590 -1.5783 C 0 0 0 0 0 0 2.4680 -0.1554 -1.8613 C 0 0 0 0 0 0 2.2303 -1.4745 -1.4282 C 0 0 0 0 0 0 1.0525 -1.7827 -0.7199 C 0 0 0 0 0 0 0.1152 -0.7697 -0.4365 C 0 0 0 0 0 0 -4.4334 3.3554 -0.2234 C 0 0 0 0 0 0 -4.8513 2.5136 1.0040 C 0 0 0 0 0 0 -3.5438 2.1313 1.7393 C 0 0 0 0 0 0 0.9753 0.8537 3.2730 H 0 0 0 0 0 0 -0.2486 -0.0647 2.4151 H 0 0 0 0 0 0 1.2518 0.4395 1.6200 H 0 0 0 0 0 0 -1.3922 3.5514 3.0145 H 0 0 0 0 0 0 -1.6413 1.8705 3.5523 H 0 0 0 0 0 0 -0.2051 2.7339 3.9863 H 0 0 0 0 0 0 0.3936 4.0722 1.2271 H 0 0 0 0 0 0 1.4622 2.8116 0.6501 H 0 0 0 0 0 0 2.4219 4.0001 2.2761 H 0 0 0 0 0 0 1.7121 1.8670 -1.9248 H 0 0 0 0 0 0 3.3650 0.0777 -2.4168 H 0 0 0 0 0 0 2.9475 -2.2523 -1.6483 H 0 0 0 0 0 0 0.8659 -2.7971 -0.3980 H 0 0 0 0 0 0 -0.7909 -1.0127 0.0997 H 0 0 0 0 0 0 -4.5583 4.4250 -0.0510 H 0 0 0 0 0 0 -4.9919 3.0751 -1.1178 H 0 0 0 0 0 0 -5.3504 1.6050 0.6635 H 0 0 0 0 0 0 -5.5531 3.0436 1.6494 H 0 0 0 0 0 0 -3.5372 1.0964 2.0835 H 0 0 0 0 0 0 -3.4463 2.7936 2.5972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 21 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 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 31 1 0 0 0 15 16 1 0 0 0 15 32 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00544086 > 50.7604 > 0.000127287 > 1 > ZINC00544086-428 $$$$ ZINC00544537 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -10.9156 -5.4542 -3.9055 C 0 0 0 0 0 0 -10.6349 -4.8495 -2.6688 C 0 0 0 0 0 0 -9.4818 -4.0584 -2.5054 C 0 0 0 0 0 0 -8.5799 -3.8603 -3.5871 C 0 0 0 0 0 0 -8.8782 -4.4751 -4.8349 C 0 0 0 0 0 0 -10.0365 -5.2636 -4.9850 C 0 0 0 0 0 0 -7.8506 -4.3044 -6.2197 Cl 0 0 0 0 0 0 -7.3565 -3.0356 -3.4495 C 0 0 0 0 0 0 -6.8824 -2.6460 -2.3200 N 0 0 0 0 0 0 -5.7508 -1.8982 -2.3425 N 0 0 0 0 0 0 -5.1605 -1.3859 -1.2502 C 0 0 0 0 0 0 -5.6306 -1.4778 -0.1169 O 0 0 0 0 0 0 -3.9158 -0.6217 -1.4925 C 0 0 0 0 0 0 -3.4110 0.3398 -0.6674 C 0 0 0 0 0 0 -2.2277 0.7577 -1.3450 C 0 0 0 0 0 0 -2.0269 0.0969 -2.4818 N 0 0 0 0 0 0 -3.0662 -0.7584 -2.5656 N 0 0 0 0 0 0 -3.1389 -1.4378 -3.3088 H 0 0 0 0 0 0 -1.2374 1.8033 -0.9229 C 0 0 0 0 0 0 0.1403 1.4070 -0.4491 C 0 0 0 0 0 0 -0.8607 1.9723 0.5305 C 0 0 0 0 0 0 -9.2785 -3.4901 -1.2930 F 0 0 0 0 0 0 -11.8025 -6.0601 -4.0251 H 0 0 0 0 0 0 -11.3062 -4.9859 -1.8331 H 0 0 0 0 0 0 -10.2491 -5.7268 -5.9381 H 0 0 0 0 0 0 -6.8341 -2.7529 -4.3637 H 0 0 0 0 0 0 -5.3674 -1.6965 -3.2502 H 0 0 0 0 0 0 -3.8267 0.6840 0.2684 H 0 0 0 0 0 0 -1.3201 2.7023 -1.5304 H 0 0 0 0 0 0 0.3587 0.3421 -0.3942 H 0 0 0 0 0 0 0.9720 2.0400 -0.7500 H 0 0 0 0 0 0 -1.2998 1.2843 1.2505 H 0 0 0 0 0 0 -0.6985 2.9856 0.8912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00544537 > 29.9705 > 0.000201336 > 1 > ZINC00544537-429 $$$$ ZINC00546110 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2211 -1.1616 0.4230 C 0 0 0 0 0 0 0.2148 -0.0816 -0.0278 C 0 0 0 0 0 0 -1.1039 -0.2834 0.7382 C 0 0 0 0 0 0 -0.0734 -0.1647 -1.5422 C 0 0 0 0 0 0 0.6406 1.2326 0.3579 O 0 0 0 0 0 0 1.7607 1.8357 -0.0962 C 0 0 0 0 0 0 2.5862 1.3398 -0.8592 O 0 0 0 0 0 0 1.8205 3.0909 0.4736 N 0 0 0 0 0 0 2.7847 4.1420 0.1345 C 0 0 2 0 0 0 3.6953 3.8911 0.6800 H 0 0 0 0 0 0 2.3100 5.5269 0.6163 C 0 0 0 0 0 0 1.8056 5.5292 2.0510 C 0 0 0 0 0 0 0.4205 5.5838 2.3177 C 0 0 0 0 0 0 -0.0444 5.5724 3.6470 C 0 0 0 0 0 0 0.8723 5.5082 4.7140 C 0 0 0 0 0 0 2.2548 5.4569 4.4515 C 0 0 0 0 0 0 2.7213 5.4683 3.1227 C 0 0 0 0 0 0 3.1302 4.1451 -1.3283 C 0 0 0 0 0 0 2.2931 4.3244 -2.3570 N 0 0 0 0 0 0 3.0687 4.2319 -3.4908 N 0 0 0 0 0 0 4.3081 4.0019 -3.0553 C 0 0 0 0 0 0 4.4219 3.9670 -1.7048 O 0 0 0 0 0 0 5.8055 3.7773 -4.0373 S 0 0 0 0 0 0 1.4386 -1.0811 1.4883 H 0 0 0 0 0 0 0.8309 -2.1632 0.2407 H 0 0 0 0 0 0 2.1681 -1.0889 -0.1121 H 0 0 0 0 0 0 -1.8417 0.4714 0.4634 H 0 0 0 0 0 0 -1.5408 -1.2607 0.5305 H 0 0 0 0 0 0 -0.9516 -0.2138 1.8160 H 0 0 0 0 0 0 0.8327 -0.0590 -2.1392 H 0 0 0 0 0 0 -0.5171 -1.1247 -1.8069 H 0 0 0 0 0 0 -0.7654 0.6167 -1.8577 H 0 0 0 0 0 0 1.0723 3.3183 1.1086 H 0 0 0 0 0 0 3.1196 6.2513 0.5180 H 0 0 0 0 0 0 1.5113 5.8840 -0.0360 H 0 0 0 0 0 0 -0.2923 5.6345 1.5066 H 0 0 0 0 0 0 -1.1051 5.6148 3.8488 H 0 0 0 0 0 0 0.5152 5.5005 5.7338 H 0 0 0 0 0 0 2.9581 5.4094 5.2704 H 0 0 0 0 0 0 3.7843 5.4275 2.9321 H 0 0 0 0 0 0 5.1645 3.8034 -5.2083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 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 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 22 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 23 1 0 0 0 23 41 1 0 0 0 M END > ZINC00546110 > 9_R_8_18_11_10 > -35.9314 > 4.63839e-05 > 1 > 9_R_8_18_11_10 > 9_R_8_18_11_10 > ZINC00546110-430 $$$$ ZINC00549280 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6226 4.1897 0.1136 C 0 0 0 0 0 0 -1.5808 3.1597 -0.1653 C 0 0 0 0 0 0 -1.6359 2.1235 -1.0613 C 0 0 0 0 0 0 -0.4525 1.3274 -1.0698 C 0 0 0 0 0 0 0.5041 1.7724 -0.1941 C 0 0 0 0 0 0 -0.0644 3.1673 0.6954 S 0 0 0 0 0 0 1.8115 1.1703 0.0537 C 0 0 0 0 0 0 2.9379 1.7295 0.2589 N 0 0 0 0 0 0 3.0965 3.1149 0.1678 N 0 0 0 0 0 0 3.2908 4.0090 1.1653 C 0 0 0 0 0 0 3.3753 5.2642 0.7043 N 0 0 0 0 0 0 3.2568 5.1865 -0.6676 N 0 0 0 0 0 0 3.1008 3.8920 -0.9354 C 0 0 0 0 0 0 2.9107 3.2457 -2.6172 S 0 0 0 0 0 0 3.3650 3.6959 2.5937 C 0 0 0 0 0 0 4.0802 2.5725 3.0614 C 0 0 0 0 0 0 4.1318 2.2776 4.4382 C 0 0 0 0 0 0 3.4662 3.1073 5.3745 C 0 0 0 0 0 0 2.7573 4.2293 4.9025 C 0 0 0 0 0 0 2.7066 4.5244 3.5264 C 0 0 0 0 0 0 3.4617 2.8942 6.7353 O 0 0 0 0 0 0 4.1904 1.7860 7.2422 C 0 0 0 0 0 0 -2.2128 5.1938 0.0003 H 0 0 0 0 0 0 -3.4677 4.0934 -0.5684 H 0 0 0 0 0 0 -2.9987 4.0930 1.1324 H 0 0 0 0 0 0 -2.4769 1.9093 -1.7053 H 0 0 0 0 0 0 -0.3425 0.4712 -1.7195 H 0 0 0 0 0 0 1.7937 0.0774 0.0483 H 0 0 0 0 0 0 3.0375 4.4414 -3.1982 H 0 0 0 0 0 0 4.5975 1.9336 2.3607 H 0 0 0 0 0 0 4.6907 1.4088 4.7495 H 0 0 0 0 0 0 2.2483 4.8716 5.6061 H 0 0 0 0 0 0 2.1592 5.3906 3.1826 H 0 0 0 0 0 0 3.8007 0.8429 6.8569 H 0 0 0 0 0 0 5.2520 1.8641 7.0036 H 0 0 0 0 0 0 4.0980 1.7613 8.3279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00549280 > 29.1503 > 0.000163131 > 1 > ZINC00549280-431 $$$$ ZINC00549463 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7700 9.2433 1.6014 C 0 0 0 0 0 0 1.9816 7.7562 1.4236 C 0 0 0 0 0 0 3.2398 7.2433 1.0616 C 0 0 0 0 0 0 3.3804 5.8511 0.9045 C 0 0 0 0 0 0 2.2562 5.0252 1.0987 C 0 0 0 0 0 0 1.0489 5.6411 1.4854 C 0 0 0 0 0 0 0.9039 6.9743 1.6282 N 0 0 0 0 0 0 2.3746 3.5387 0.9510 C 0 0 0 0 0 0 3.4332 2.9678 1.2080 O 0 0 0 0 0 0 1.2952 2.9153 0.4521 N 0 0 0 0 0 0 1.2140 1.5754 0.2492 N 0 0 0 0 0 0 0.1731 1.0644 -0.3146 C 0 0 0 0 0 0 -0.9504 1.8096 -0.9130 C 0 0 0 0 0 0 -2.2710 1.4027 -0.6266 C 0 0 0 0 0 0 -3.3807 2.0839 -1.1877 C 0 0 0 0 0 0 -3.1429 3.1758 -2.0524 C 0 0 0 0 0 0 -1.8258 3.5759 -2.3554 C 0 0 0 0 0 0 -0.7339 2.8933 -1.7922 C 0 0 0 0 0 0 -1.5462 4.9063 -3.4207 Cl 0 0 0 0 0 0 -4.1917 3.8526 -2.6063 O 0 0 0 0 0 0 -4.6949 1.7444 -0.9404 O 0 0 0 0 0 0 -4.9652 0.6589 -0.0667 C 0 0 0 0 0 0 1.5073 9.7004 0.6476 H 0 0 0 0 0 0 0.9646 9.4393 2.3099 H 0 0 0 0 0 0 2.6747 9.7207 1.9777 H 0 0 0 0 0 0 4.0859 7.8977 0.9098 H 0 0 0 0 0 0 4.3365 5.4270 0.6312 H 0 0 0 0 0 0 0.1608 5.0553 1.6737 H 0 0 0 0 0 0 0.4740 3.4452 0.2079 H 0 0 0 0 0 0 0.1088 -0.0241 -0.3481 H 0 0 0 0 0 0 -2.4154 0.5641 0.0379 H 0 0 0 0 0 0 0.2700 3.1980 -2.0528 H 0 0 0 0 0 0 -3.8987 4.5565 -3.1666 H 0 0 0 0 0 0 -6.0440 0.5306 0.0218 H 0 0 0 0 0 0 -4.5535 -0.2751 -0.4513 H 0 0 0 0 0 0 -4.5730 0.8445 0.9341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00549463 > -12.4671 > 7.46897e-05 > 1 > ZINC00549463-432 $$$$ ZINC00549464 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.8417 -5.7013 -5.1788 C 0 0 0 0 0 0 -9.3891 -4.8161 -4.0388 C 0 0 0 0 0 0 -9.9501 -4.9469 -2.7561 C 0 0 0 0 0 0 -9.4961 -4.0940 -1.7317 C 0 0 0 0 0 0 -8.4901 -3.1524 -2.0232 C 0 0 0 0 0 0 -8.0181 -3.0862 -3.3494 C 0 0 0 0 0 0 -8.4407 -3.9061 -4.3337 N 0 0 0 0 0 0 -7.9970 -2.2185 -0.9600 C 0 0 0 0 0 0 -8.7509 -1.8415 -0.0639 O 0 0 0 0 0 0 -6.6935 -1.8986 -1.0176 N 0 0 0 0 0 0 -6.0835 -1.0681 -0.1393 N 0 0 0 0 0 0 -4.8268 -0.8544 -0.2988 C 0 0 0 0 0 0 -4.0670 0.0299 0.5987 C 0 0 0 0 0 0 -2.6875 0.2257 0.3682 C 0 0 0 0 0 0 -1.9204 1.0699 1.2104 C 0 0 0 0 0 0 -2.5608 1.7165 2.2909 C 0 0 0 0 0 0 -3.9371 1.5256 2.5269 C 0 0 0 0 0 0 -4.6873 0.6865 1.6853 C 0 0 0 0 0 0 -4.7052 2.3238 3.8529 Cl 0 0 0 0 0 0 -1.8484 2.5357 3.1196 O 0 0 0 0 0 0 -0.5710 1.3036 1.0404 O 0 0 0 0 0 0 0.1002 0.6691 -0.0369 C 0 0 0 0 0 0 -10.7027 -5.2566 -5.6774 H 0 0 0 0 0 0 -9.0460 -5.8263 -5.9139 H 0 0 0 0 0 0 -10.1239 -6.6887 -4.8140 H 0 0 0 0 0 0 -10.7181 -5.6797 -2.5554 H 0 0 0 0 0 0 -9.9119 -4.1675 -0.7366 H 0 0 0 0 0 0 -7.2678 -2.3641 -3.6372 H 0 0 0 0 0 0 -6.1082 -2.2895 -1.7382 H 0 0 0 0 0 0 -4.2880 -1.3336 -1.1182 H 0 0 0 0 0 0 -2.2279 -0.2825 -0.4653 H 0 0 0 0 0 0 -5.7419 0.5523 1.8824 H 0 0 0 0 0 0 -2.3987 2.9013 3.7969 H 0 0 0 0 0 0 0.0594 -0.4173 0.0517 H 0 0 0 0 0 0 1.1505 0.9605 -0.0254 H 0 0 0 0 0 0 -0.3144 0.9718 -0.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00549464 > -17.9998 > 9.65618e-05 > 1 > ZINC00549464-433 $$$$ ZINC00550540 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.9021 4.3109 -0.5682 C 0 0 0 0 0 0 -2.9102 3.3012 0.0412 C 0 0 0 0 0 0 -1.7003 3.9270 0.7533 C 0 0 0 0 0 0 -1.6530 5.2242 0.8801 N 0 0 0 0 0 0 -0.5487 5.6762 1.5587 C 0 0 0 0 0 0 0.4666 4.9380 2.1082 C 0 0 0 0 0 0 1.4703 5.7392 2.7572 C 0 0 0 0 0 0 1.1823 7.0773 2.6606 C 0 0 0 0 0 0 -0.3042 7.3804 1.8087 S 0 0 0 0 0 0 2.6523 5.1955 3.4251 C 0 0 0 0 0 0 2.5250 4.3946 4.5789 C 0 0 0 0 0 0 3.6709 3.8968 5.2291 C 0 0 0 0 0 0 4.9547 4.2029 4.7333 C 0 0 0 0 0 0 5.0853 5.0130 3.5868 C 0 0 0 0 0 0 3.9376 5.5086 2.9376 C 0 0 0 0 0 0 6.1870 3.6679 5.4324 C 0 0 0 0 0 0 0.3774 3.4553 1.9323 C 0 0 0 0 0 0 1.2431 2.6893 2.3631 O 0 0 0 0 0 0 -0.7199 3.0097 1.2531 N 0 0 0 0 0 0 -0.8443 1.5509 1.0182 C 0 0 0 0 0 0 0.1065 1.0617 -0.0909 C 0 0 0 0 0 0 -0.4933 1.2729 -1.3504 O 0 0 0 0 0 0 -4.3314 4.9604 0.1957 H 0 0 0 0 0 0 -3.4160 4.9437 -1.3120 H 0 0 0 0 0 0 -4.7250 3.7948 -1.0625 H 0 0 0 0 0 0 -2.5656 2.6538 -0.7634 H 0 0 0 0 0 0 -3.4577 2.6833 0.7526 H 0 0 0 0 0 0 1.7559 7.9041 3.0522 H 0 0 0 0 0 0 1.5441 4.1546 4.9618 H 0 0 0 0 0 0 3.5574 3.2783 6.1074 H 0 0 0 0 0 0 6.0638 5.2572 3.1995 H 0 0 0 0 0 0 4.0430 6.1278 2.0589 H 0 0 0 0 0 0 6.5067 4.3592 6.2123 H 0 0 0 0 0 0 5.9831 2.7003 5.8920 H 0 0 0 0 0 0 7.0093 3.5382 4.7283 H 0 0 0 0 0 0 -1.8544 1.1884 0.8422 H 0 0 0 0 0 0 -0.5705 1.0393 1.9433 H 0 0 0 0 0 0 0.2792 -0.0094 0.0246 H 0 0 0 0 0 0 1.0862 1.5407 -0.0493 H 0 0 0 0 0 0 0.0981 0.9700 -2.0252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 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 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00550540 > 11.2319 > 0.000117347 > 1 > ZINC00550540-434 $$$$ ZINC00554737 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.6373 3.8423 -0.7337 C 0 0 0 0 0 0 -5.7429 2.6328 0.1361 C 0 0 0 0 0 0 -6.0644 2.6770 1.4221 N 0 0 0 0 0 0 -6.0703 1.3535 1.8458 C 0 0 0 0 0 0 -5.7207 0.5452 0.7916 C 0 0 0 0 0 0 -5.5026 1.3807 -0.2998 N 0 0 0 0 0 0 -5.0829 0.9624 -1.6319 C 0 0 0 0 0 0 -3.6070 1.2680 -1.9183 C 0 0 0 0 0 0 -3.2235 1.3521 -3.0830 O 0 0 0 0 0 0 -2.7870 1.4318 -0.8668 N 0 0 0 0 0 0 -1.4725 1.7309 -0.9738 N 0 0 0 0 0 0 -0.8162 1.9268 0.1137 C 0 0 0 0 0 0 0.6238 2.2610 0.1351 C 0 0 0 0 0 0 1.2221 2.4481 1.4014 C 0 0 0 0 0 0 2.5872 2.7679 1.5158 C 0 0 0 0 0 0 3.3778 2.9065 0.3628 C 0 0 0 0 0 0 2.7990 2.7243 -0.9058 C 0 0 0 0 0 0 1.4327 2.4037 -1.0292 C 0 0 0 0 0 0 0.9416 2.2423 -2.2932 O 0 0 0 0 0 0 3.4090 3.0269 3.3411 Br 0 0 0 0 0 0 -6.2754 3.7361 -1.6107 H 0 0 0 0 0 0 -5.9552 4.7285 -0.1838 H 0 0 0 0 0 0 -4.6071 3.9895 -1.0574 H 0 0 0 0 0 0 -6.3200 1.0905 2.8642 H 0 0 0 0 0 0 -5.6186 -0.5295 0.7384 H 0 0 0 0 0 0 -5.7078 1.4590 -2.3747 H 0 0 0 0 0 0 -5.2495 -0.1090 -1.7424 H 0 0 0 0 0 0 -3.1682 1.3705 0.0681 H 0 0 0 0 0 0 -1.3279 1.8489 1.0749 H 0 0 0 0 0 0 0.6395 2.3486 2.3054 H 0 0 0 0 0 0 4.4258 3.1522 0.4524 H 0 0 0 0 0 0 3.4061 2.8309 -1.7934 H 0 0 0 0 0 0 0.0122 2.0300 -2.2948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC00554737 > -1.2864 > 0.000206166 > 1 > ZINC00554737-435 $$$$ ZINC00556422 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.1454 -1.6276 0.1810 C 0 0 0 0 0 0 -7.7958 -2.0445 0.3326 O 0 0 0 0 0 0 -6.7992 -1.1014 0.2173 C 0 0 0 0 0 0 -7.0206 0.2744 -0.0401 C 0 0 0 0 0 0 -5.9383 1.1868 -0.1451 C 0 0 0 0 0 0 -4.6071 0.7207 0.0090 C 0 0 0 0 0 0 -4.4042 -0.6672 0.2680 C 0 0 0 0 0 0 -5.4812 -1.5625 0.3703 C 0 0 0 0 0 0 -2.6821 -1.0051 0.4208 S 0 0 0 0 0 0 -2.3747 0.7149 0.1285 C 0 0 0 0 0 0 -3.4438 1.4903 -0.0659 N 0 0 0 0 0 0 -1.1170 1.3519 0.0797 N 0 0 0 0 0 0 0.0997 0.8161 0.2609 C 0 0 0 0 0 0 0.3189 -0.3657 0.5162 O 0 0 0 0 0 0 1.2240 1.8050 0.1394 C 0 0 0 0 0 0 1.1778 2.9968 0.9018 C 0 0 0 0 0 0 2.2230 3.9376 0.8307 C 0 0 0 0 0 0 3.3293 3.6946 -0.0029 C 0 0 0 0 0 0 3.3868 2.5120 -0.7635 C 0 0 0 0 0 0 2.3446 1.5649 -0.6993 C 0 0 0 0 0 0 2.4712 0.1584 -1.6995 Cl 0 0 0 0 0 0 -6.0992 2.5371 -0.3939 O 0 0 0 0 0 0 -7.4111 3.0516 -0.5680 C 0 0 0 0 0 0 -9.8026 -2.4893 0.2979 H 0 0 0 0 0 0 -9.4248 -0.8958 0.9401 H 0 0 0 0 0 0 -9.3250 -1.2095 -0.8104 H 0 0 0 0 0 0 -8.0292 0.6325 -0.1575 H 0 0 0 0 0 0 -5.2961 -2.6084 0.5667 H 0 0 0 0 0 0 -1.1419 2.3349 -0.1334 H 0 0 0 0 0 0 0.3440 3.1882 1.5628 H 0 0 0 0 0 0 2.1801 4.8421 1.4214 H 0 0 0 0 0 0 4.1349 4.4126 -0.0588 H 0 0 0 0 0 0 4.2350 2.3274 -1.4066 H 0 0 0 0 0 0 -7.9108 2.5922 -1.4219 H 0 0 0 0 0 0 -8.0176 2.9116 0.3277 H 0 0 0 0 0 0 -7.3528 4.1230 -0.7601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00556422 > 18.4588 > 0.000107967 > 1 > ZINC00556422-436 $$$$ ZINC00556427 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -9.1403 -1.6373 0.1680 C 0 0 0 0 0 0 -7.7884 -2.0546 0.2956 O 0 0 0 0 0 0 -6.7950 -1.1067 0.1924 C 0 0 0 0 0 0 -7.0219 0.2743 -0.0300 C 0 0 0 0 0 0 -5.9426 1.1914 -0.1246 C 0 0 0 0 0 0 -4.6089 0.7248 0.0044 C 0 0 0 0 0 0 -4.4005 -0.6684 0.2284 C 0 0 0 0 0 0 -5.4745 -1.5683 0.3206 C 0 0 0 0 0 0 -2.6762 -1.0057 0.3554 S 0 0 0 0 0 0 -2.3753 0.7213 0.0997 C 0 0 0 0 0 0 -3.4481 1.4987 -0.0642 N 0 0 0 0 0 0 -1.1197 1.3628 0.0541 N 0 0 0 0 0 0 0.1011 0.8263 0.2068 C 0 0 0 0 0 0 0.3256 -0.3665 0.3996 O 0 0 0 0 0 0 1.2220 1.8209 0.1120 C 0 0 0 0 0 0 1.1492 3.0385 0.8306 C 0 0 0 0 0 0 2.2023 3.9720 0.7664 C 0 0 0 0 0 0 3.3405 3.6944 -0.0132 C 0 0 0 0 0 0 3.4238 2.4831 -0.7258 C 0 0 0 0 0 0 2.3734 1.5465 -0.6651 C 0 0 0 0 0 0 2.4793 0.4029 -1.3831 F 0 0 0 0 0 0 -6.1090 2.5469 -0.3395 O 0 0 0 0 0 0 -7.4236 3.0623 -0.4877 C 0 0 0 0 0 0 -9.7945 -2.5031 0.2713 H 0 0 0 0 0 0 -9.4133 -0.9244 0.9471 H 0 0 0 0 0 0 -9.3312 -1.1962 -0.8113 H 0 0 0 0 0 0 -8.0324 0.6327 -0.1283 H 0 0 0 0 0 0 -5.2851 -2.6181 0.4903 H 0 0 0 0 0 0 -1.1503 2.3521 -0.1262 H 0 0 0 0 0 0 0.2911 3.2571 1.4505 H 0 0 0 0 0 0 2.1409 4.8979 1.3212 H 0 0 0 0 0 0 4.1513 4.4068 -0.0631 H 0 0 0 0 0 0 4.2950 2.2652 -1.3259 H 0 0 0 0 0 0 -7.9313 2.6221 -1.3470 H 0 0 0 0 0 0 -8.0205 2.8997 0.4107 H 0 0 0 0 0 0 -7.3696 4.1381 -0.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00556427 > 18.1838 > 8.91214e-05 > 1 > ZINC00556427-437 $$$$ ZINC00556432 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9241 8.6382 -0.0942 C 0 0 0 0 0 0 -0.1127 7.6720 -0.1923 O 0 0 0 0 0 0 0.2210 6.3387 -0.1096 C 0 0 0 0 0 0 1.5392 5.8497 0.0680 C 0 0 0 0 0 0 1.8032 4.4571 0.1438 C 0 0 0 0 0 0 0.7333 3.5309 0.0412 C 0 0 0 0 0 0 -0.5864 4.0421 -0.1377 C 0 0 0 0 0 0 -0.8380 5.4216 -0.2117 C 0 0 0 0 0 0 -1.7378 2.7126 -0.2392 S 0 0 0 0 0 0 -0.3799 1.5935 -0.0333 C 0 0 0 0 0 0 0.8316 2.1387 0.0961 N 0 0 0 0 0 0 -0.4440 0.1847 -0.0001 N 0 0 0 0 0 0 -1.5221 -0.6056 -0.1081 C 0 0 0 0 0 0 -2.6845 -0.2094 -0.1585 O 0 0 0 0 0 0 -1.2278 -2.0771 -0.0661 C 0 0 0 0 0 0 -2.1495 -2.9599 0.5405 C 0 0 0 0 0 0 -1.8963 -4.3456 0.5739 C 0 0 0 0 0 0 -0.7223 -4.8594 -0.0097 C 0 0 0 0 0 0 0.1920 -3.9895 -0.6315 C 0 0 0 0 0 0 -0.0594 -2.6053 -0.6646 C 0 0 0 0 0 0 1.3153 -4.4833 -1.2016 F 0 0 0 0 0 0 3.0686 3.9280 0.3158 O 0 0 0 0 0 0 4.1740 4.8125 0.4248 C 0 0 0 0 0 0 1.4341 8.5802 0.8683 H 0 0 0 0 0 0 1.6522 8.5256 -0.8986 H 0 0 0 0 0 0 0.4938 9.6362 -0.1781 H 0 0 0 0 0 0 2.3542 6.5488 0.1466 H 0 0 0 0 0 0 -1.8482 5.7792 -0.3475 H 0 0 0 0 0 0 0.4403 -0.2815 0.1121 H 0 0 0 0 0 0 -3.0570 -2.5700 0.9825 H 0 0 0 0 0 0 -2.6042 -5.0136 1.0429 H 0 0 0 0 0 0 -0.5230 -5.9207 0.0105 H 0 0 0 0 0 0 0.6503 -1.9643 -1.1665 H 0 0 0 0 0 0 5.0865 4.2307 0.5552 H 0 0 0 0 0 0 4.2950 5.4143 -0.4769 H 0 0 0 0 0 0 4.0771 5.4688 1.2906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00556432 > 4.33676 > 0.000123807 > 1 > ZINC00556432-438 $$$$ ZINC00558248 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5580 -2.6955 -0.6440 C 0 0 0 0 0 0 1.2929 -2.0680 -0.4972 O 0 0 0 0 0 0 1.2588 -0.7267 -0.1825 C 0 0 0 0 0 0 -0.0141 -0.1506 -0.0147 C 0 0 0 0 0 0 -0.1595 1.2165 0.2972 C 0 0 0 0 0 0 0.9964 2.0095 0.4701 C 0 0 0 0 0 0 2.2817 1.4600 0.3086 C 0 0 0 0 0 0 2.4080 0.0878 -0.0234 C 0 0 0 0 0 0 3.3438 2.3188 0.4907 O 0 0 0 0 0 0 4.6596 1.7989 0.3679 C 0 0 0 0 0 0 -1.5311 1.7954 0.4814 C 0 0 0 0 0 0 -2.4434 1.1032 0.9277 O 0 0 0 0 0 0 -1.6645 3.0593 0.0529 N 0 0 0 0 0 0 -2.8038 3.8902 0.1052 C 0 0 0 0 0 0 -2.6736 5.1219 -0.4003 N 0 0 0 0 0 0 -3.8772 5.8090 -0.2704 C 0 0 0 0 0 0 -4.1365 7.1322 -0.6876 C 0 0 0 0 0 0 -5.4041 7.7204 -0.4986 C 0 0 0 0 0 0 -6.4384 6.9892 0.1150 C 0 0 0 0 0 0 -6.2090 5.6694 0.5410 C 0 0 0 0 0 0 -4.9415 5.0879 0.3494 C 0 0 0 0 0 0 -4.3890 3.4727 0.7832 S 0 0 0 0 0 0 -7.6527 7.5553 0.2952 F 0 0 0 0 0 0 3.1284 -2.2557 -1.4631 H 0 0 0 0 0 0 3.1408 -2.6382 0.2763 H 0 0 0 0 0 0 2.4108 -3.7505 -0.8749 H 0 0 0 0 0 0 -0.8933 -0.7700 -0.1290 H 0 0 0 0 0 0 0.9145 3.0517 0.7432 H 0 0 0 0 0 0 3.3870 -0.3422 -0.1512 H 0 0 0 0 0 0 4.8448 1.4160 -0.6366 H 0 0 0 0 0 0 5.3798 2.5956 0.5540 H 0 0 0 0 0 0 4.8464 1.0095 1.0973 H 0 0 0 0 0 0 -0.8436 3.4735 -0.3549 H 0 0 0 0 0 0 -3.3452 7.6943 -1.1582 H 0 0 0 0 0 0 -5.5898 8.7342 -0.8228 H 0 0 0 0 0 0 -7.0027 5.1096 1.0114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC00558248 > -15.6793 > 7.8234e-05 > 1 > ZINC00558248-439 $$$$ ZINC00559998 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.4264 0.2294 -3.3837 C 0 0 0 0 0 0 -6.6079 0.0275 -2.2399 O 0 0 0 0 0 0 -7.0988 -0.7164 -1.1825 C 0 0 0 0 0 0 -8.4145 -1.2419 -1.1772 C 0 0 0 0 0 0 -8.8808 -1.9934 -0.0882 C 0 0 0 0 0 0 -8.0459 -2.2284 1.0144 C 0 0 0 0 0 0 -6.7253 -1.7175 1.0425 C 0 0 0 0 0 0 -6.2486 -0.9583 -0.0636 C 0 0 0 0 0 0 -4.8300 -0.4381 -0.0568 C 0 0 0 0 0 0 -3.8829 -1.1583 0.2596 O 0 0 0 0 0 0 -4.7041 0.8529 -0.4027 N 0 0 0 0 0 0 -3.5295 1.6428 -0.5189 C 0 0 0 0 0 0 -2.3486 1.3897 0.2213 C 0 0 0 0 0 0 -1.2101 2.2168 0.0782 C 0 0 0 0 0 0 -1.2709 3.3126 -0.8138 C 0 0 0 0 0 0 -2.4474 3.5809 -1.5393 C 0 0 0 0 0 0 -3.5753 2.7538 -1.3898 C 0 0 0 0 0 0 -5.0101 3.1160 -2.2841 Cl 0 0 0 0 0 0 0.0198 1.9464 0.8510 N 0 3 0 0 0 0 0.0079 1.0284 1.6637 O 0 0 0 0 0 0 0.9962 2.6612 0.6475 O 0 5 0 0 0 0 -5.8936 -1.8985 2.1305 O 0 0 0 0 0 0 -6.2451 -2.8655 3.1091 C 0 0 0 0 0 0 -8.3290 0.7890 -3.1353 H 0 0 0 0 0 0 -6.8728 0.8114 -4.1206 H 0 0 0 0 0 0 -7.7010 -0.7171 -3.8514 H 0 0 0 0 0 0 -9.0941 -1.0858 -2.0008 H 0 0 0 0 0 0 -9.8863 -2.3883 -0.0959 H 0 0 0 0 0 0 -8.4496 -2.7992 1.8364 H 0 0 0 0 0 0 -5.5489 1.2556 -0.7838 H 0 0 0 0 0 0 -2.3014 0.5610 0.9129 H 0 0 0 0 0 0 -0.4123 3.9573 -0.9382 H 0 0 0 0 0 0 -2.4866 4.4252 -2.2121 H 0 0 0 0 0 0 -7.1184 -2.5522 3.6822 H 0 0 0 0 0 0 -6.4351 -3.8411 2.6594 H 0 0 0 0 0 0 -5.4178 -2.9819 3.8091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00559998 > 29.9549 > 6.04224e-05 > 1 > ZINC00559998-440 $$$$ ZINC00559999 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.6151 3.7314 -3.6815 C 0 0 0 0 0 0 5.0410 3.5646 -2.3920 O 0 0 0 0 0 0 5.6383 4.1870 -1.3114 C 0 0 0 0 0 0 6.9308 4.7607 -1.3960 C 0 0 0 0 0 0 7.5120 5.3835 -0.2812 C 0 0 0 0 0 0 6.8174 5.4380 0.9365 C 0 0 0 0 0 0 5.5250 4.8716 1.0567 C 0 0 0 0 0 0 4.9320 4.2426 -0.0745 C 0 0 0 0 0 0 3.5390 3.6687 0.0350 C 0 0 0 0 0 0 2.6213 4.3117 0.5447 O 0 0 0 0 0 0 3.4146 2.4105 -0.4241 N 0 0 0 0 0 0 2.2739 1.5634 -0.4565 C 0 0 0 0 0 0 2.4995 0.1844 -0.6403 C 0 0 0 0 0 0 1.4168 -0.7119 -0.6978 C 0 0 0 0 0 0 0.0934 -0.2457 -0.5773 C 0 0 0 0 0 0 -0.1503 1.1383 -0.3948 C 0 0 0 0 0 0 0.9425 2.0318 -0.3485 C 0 0 0 0 0 0 -1.5120 1.6776 -0.2650 N 0 3 0 0 0 0 -1.7976 2.6574 -0.9457 O 0 0 0 0 0 0 -2.2741 1.1521 0.5390 O 0 5 0 0 0 0 -1.1866 -1.4016 -0.7038 Cl 0 0 0 0 0 0 4.8343 4.8731 2.2528 O 0 0 0 0 0 0 5.2693 5.7358 3.2934 C 0 0 0 0 0 0 5.7371 4.7859 -3.9335 H 0 0 0 0 0 0 6.5785 3.2258 -3.7573 H 0 0 0 0 0 0 4.9543 3.2904 -4.4277 H 0 0 0 0 0 0 7.5054 4.7367 -2.3091 H 0 0 0 0 0 0 8.4984 5.8172 -0.3582 H 0 0 0 0 0 0 7.3068 5.9134 1.7725 H 0 0 0 0 0 0 4.2738 2.0337 -0.7927 H 0 0 0 0 0 0 3.5050 -0.2003 -0.7354 H 0 0 0 0 0 0 1.5995 -1.7669 -0.8420 H 0 0 0 0 0 0 0.7238 3.0828 -0.2297 H 0 0 0 0 0 0 6.2169 5.4016 3.7171 H 0 0 0 0 0 0 5.3683 6.7655 2.9466 H 0 0 0 0 0 0 4.5309 5.7288 4.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00559999 > 38.9921 > 0.000111619 > 1 > ZINC00559999-441 $$$$ ZINC00563121 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.0068 -1.0690 1.3487 C 0 0 0 0 0 0 -4.0091 -0.5297 0.3728 C 0 0 0 0 0 0 -4.1396 -0.4611 -0.9948 C 0 0 0 0 0 0 -2.7243 0.2442 -1.7367 S 0 0 0 0 0 0 -2.0096 0.4170 -0.1425 C 0 0 0 0 0 0 -2.7940 -0.0272 0.8419 N 0 0 0 0 0 0 -0.7243 0.9779 0.0389 N 0 0 0 0 0 0 -0.0254 1.1870 1.1671 C 0 0 0 0 0 0 -0.4110 0.9083 2.2994 O 0 0 0 0 0 0 1.3544 1.8226 1.0021 C 0 0 0 0 0 0 1.8292 2.1965 -0.7212 S 0 0 0 0 0 0 3.4165 2.8808 -0.4081 C 0 0 0 0 0 0 4.0127 3.0381 0.7814 N 0 0 0 0 0 0 5.2204 3.6125 0.4422 C 0 0 0 0 0 0 6.3224 4.0359 1.2149 C 0 0 0 0 0 0 7.4535 4.6032 0.5837 C 0 0 0 0 0 0 7.4947 4.7526 -0.8218 C 0 0 0 0 0 0 6.4020 4.3347 -1.6100 C 0 0 0 0 0 0 5.2904 3.7745 -0.9602 C 0 0 0 0 0 0 4.1159 3.2975 -1.5066 O 0 0 0 0 0 0 -5.2996 -0.9054 -1.8226 C 0 0 0 0 0 0 -5.2249 -2.1176 1.1476 H 0 0 0 0 0 0 -4.6415 -1.0003 2.3740 H 0 0 0 0 0 0 -5.9445 -0.5164 1.2967 H 0 0 0 0 0 0 -0.2505 1.2692 -0.8025 H 0 0 0 0 0 0 1.3777 2.7426 1.5872 H 0 0 0 0 0 0 2.0935 1.1502 1.4390 H 0 0 0 0 0 0 6.2892 3.9211 2.2879 H 0 0 0 0 0 0 8.2956 4.9260 1.1818 H 0 0 0 0 0 0 8.3666 5.1883 -1.2925 H 0 0 0 0 0 0 6.4107 4.4387 -2.6847 H 0 0 0 0 0 0 -5.1213 -0.7265 -2.8832 H 0 0 0 0 0 0 -5.4837 -1.9716 -1.6890 H 0 0 0 0 0 0 -6.2047 -0.3678 -1.5396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00563121 > -28.5829 > 0.000131509 > 1 > ZINC00563121-442 $$$$ ZINC00563123 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.3003 9.2987 -1.2366 C 0 0 0 0 0 0 -4.5537 8.4233 -0.2799 C 0 0 0 0 0 0 -4.5671 8.4945 1.0937 C 0 0 0 0 0 0 -3.5441 7.2712 1.8065 S 0 0 0 0 0 0 -3.1386 6.7106 0.1929 C 0 0 0 0 0 0 -3.7379 7.4052 -0.7765 N 0 0 0 0 0 0 -2.2578 5.6245 -0.0167 N 0 0 0 0 0 0 -1.8362 5.0629 -1.1619 C 0 0 0 0 0 0 -2.1674 5.4231 -2.2885 O 0 0 0 0 0 0 -0.8703 3.8865 -1.0227 C 0 0 0 0 0 0 -0.4451 3.4349 0.6977 S 0 0 0 0 0 0 0.6393 2.0947 0.3666 C 0 0 0 0 0 0 1.2121 1.4344 1.3828 N 0 0 0 0 0 0 1.0620 1.6568 2.3516 H 0 0 0 0 0 0 2.0039 0.4436 0.8321 C 0 0 0 0 0 0 2.8381 -0.5559 1.3633 C 0 0 0 0 0 0 3.5142 -1.4186 0.4771 C 0 0 0 0 0 0 3.3507 -1.2743 -0.9175 C 0 0 0 0 0 0 2.5103 -0.2667 -1.4388 C 0 0 0 0 0 0 1.8234 0.6084 -0.5725 C 0 0 0 0 0 0 0.9595 1.6545 -0.8475 N 0 0 0 0 0 0 -5.3247 9.4557 1.9486 C 0 0 0 0 0 0 -5.0119 10.3430 -1.1195 H 0 0 0 0 0 0 -5.1047 9.0181 -2.2721 H 0 0 0 0 0 0 -6.3757 9.2285 -1.0750 H 0 0 0 0 0 0 -1.8812 5.1969 0.8151 H 0 0 0 0 0 0 0.0437 4.1313 -1.5650 H 0 0 0 0 0 0 -1.3126 3.0229 -1.5207 H 0 0 0 0 0 0 2.9628 -0.6660 2.4299 H 0 0 0 0 0 0 4.1612 -2.1949 0.8645 H 0 0 0 0 0 0 3.8727 -1.9398 -1.5918 H 0 0 0 0 0 0 2.3832 -0.1536 -2.5044 H 0 0 0 0 0 0 -5.1414 9.2737 3.0078 H 0 0 0 0 0 0 -5.0310 10.4823 1.7291 H 0 0 0 0 0 0 -6.3970 9.3659 1.7737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00563123 > -46.0536 > 9.34311e-05 > 1 > ZINC00563123-443 $$$$ ZINC00563123 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.3765 5.5652 -0.2815 C 0 0 0 0 0 0 -4.2644 6.5349 -0.0304 C 0 0 0 0 0 0 -4.3873 7.8489 0.3573 C 0 0 0 0 0 0 -2.8282 8.6144 0.5342 S 0 0 0 0 0 0 -2.0698 7.1065 0.0557 C 0 0 0 0 0 0 -2.9380 6.1207 -0.1844 N 0 0 0 0 0 0 -0.6633 6.9604 -0.0082 N 0 0 0 0 0 0 0.0460 5.9623 -0.5573 C 0 0 0 0 0 0 -0.4286 4.9963 -1.1579 O 0 0 0 0 0 0 1.5613 6.0100 -0.3797 C 0 0 0 0 0 0 2.1470 4.9334 0.9696 S 0 0 0 0 0 0 1.7269 3.2599 0.5868 C 0 0 0 0 0 0 0.7492 2.8216 -0.2454 N 0 0 0 0 0 0 0.1218 3.4679 -0.7425 H 0 0 0 0 0 0 0.7327 1.4320 -0.2632 C 0 0 0 0 0 0 -0.0720 0.5267 -0.9475 C 0 0 0 0 0 0 0.1908 -0.8429 -0.7268 C 0 0 0 0 0 0 1.2176 -1.2642 0.1451 C 0 0 0 0 0 0 2.0267 -0.3349 0.8359 C 0 0 0 0 0 0 1.7584 1.0126 0.6102 C 0 0 0 0 0 0 -5.6472 8.6081 0.6157 C 0 0 0 0 0 0 -6.0739 5.9524 -1.0244 H 0 0 0 0 0 0 -5.0029 4.6096 -0.6500 H 0 0 0 0 0 0 -5.9397 5.3697 0.6309 H 0 0 0 0 0 0 -0.1448 7.7187 0.4064 H 0 0 0 0 0 0 1.8886 7.0322 -0.1862 H 0 0 0 0 0 0 2.0377 5.7029 -1.3117 H 0 0 0 0 0 0 -0.8633 0.8393 -1.6169 H 0 0 0 0 0 0 -0.4083 -1.5888 -1.2363 H 0 0 0 0 0 0 1.3847 -2.3258 0.2859 H 0 0 0 0 0 0 2.8077 -0.6774 1.5016 H 0 0 0 0 0 0 -5.4373 9.6224 0.9562 H 0 0 0 0 0 0 -6.2498 8.6781 -0.2902 H 0 0 0 0 0 0 -6.2467 8.1163 1.3822 H 0 0 0 0 0 0 2.3446 2.1719 1.1170 N 0 3 0 0 0 0 3.1074 2.2347 1.7783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 35 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00563123 > -24.7101 > 9.65985e-05 > 1 > ZINC00563123-444 $$$$ ZINC00563603 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.5113 -1.3931 -0.6268 C 0 0 0 0 0 0 3.4009 -1.2663 0.7747 C 0 0 0 0 0 0 2.5688 -0.2756 1.3401 C 0 0 0 0 0 0 1.8373 0.5998 0.5116 C 0 0 0 0 0 0 1.9645 0.4529 -0.9009 C 0 0 0 0 0 0 2.7898 -0.5297 -1.4758 C 0 0 0 0 0 0 1.1391 1.4391 -1.4087 N 0 0 0 0 0 0 0.9482 1.6701 -2.3682 H 0 0 0 0 0 0 0.5984 2.0806 -0.3633 C 0 0 0 0 0 0 0.9716 1.6313 0.8322 N 0 0 0 0 0 0 -0.5153 3.4099 -0.6362 S 0 0 0 0 0 0 -0.8790 3.8363 1.1047 C 0 0 0 0 0 0 -1.8540 4.9980 1.2952 C 0 0 0 0 0 0 -2.1462 5.3400 2.4379 O 0 0 0 0 0 0 -2.3259 5.5672 0.1736 N 0 0 0 0 0 0 -3.2277 6.6439 0.0082 C 0 0 0 0 0 0 -3.7986 7.3211 1.0202 N 0 0 0 0 0 0 -4.6297 8.3150 0.5147 C 0 0 0 0 0 0 -4.6913 8.3911 -0.8251 C 0 0 0 0 0 0 -3.6954 7.2102 -1.6109 S 0 0 0 0 0 0 -5.5793 9.4576 -1.3231 C 0 0 0 0 0 0 -6.0483 10.1418 -0.0026 C 0 0 0 0 0 0 -5.4719 9.3244 1.1967 C 0 0 0 0 0 0 4.1524 -2.1564 -1.0481 H 0 0 0 0 0 0 3.9574 -1.9323 1.4203 H 0 0 0 0 0 0 2.4823 -0.1761 2.4111 H 0 0 0 0 0 0 2.8739 -0.6263 -2.5477 H 0 0 0 0 0 0 -1.2904 2.9613 1.6092 H 0 0 0 0 0 0 0.0521 4.0872 1.6140 H 0 0 0 0 0 0 -1.9753 5.1536 -0.6764 H 0 0 0 0 0 0 -5.0441 10.1493 -1.9745 H 0 0 0 0 0 0 -6.4181 9.0339 -1.8763 H 0 0 0 0 0 0 -5.6624 11.1611 0.0354 H 0 0 0 0 0 0 -7.1353 10.2111 0.0479 H 0 0 0 0 0 0 -4.8855 9.9490 1.8711 H 0 0 0 0 0 0 -6.2642 8.8468 1.7736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00563603 > -22.0408 > 0.00012737 > 1 > ZINC00563603-445 $$$$ ZINC00563603 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.0493 -0.7133 0.9344 C 0 0 0 0 0 0 1.0053 -1.2013 0.0180 C 0 0 0 0 0 0 1.8057 -0.3263 -0.7495 C 0 0 0 0 0 0 1.6022 1.0371 -0.5531 C 0 0 0 0 0 0 0.6473 1.5231 0.3649 C 0 0 0 0 0 0 -0.1482 0.6717 1.1249 C 0 0 0 0 0 0 0.7148 2.9098 0.3004 N 0 0 0 0 0 0 0.1435 3.5945 0.8133 H 0 0 0 0 0 0 1.6563 3.2836 -0.6022 C 0 0 0 0 0 0 2.1154 4.9266 -1.0655 S 0 0 0 0 0 0 1.6417 6.0712 0.2718 C 0 0 0 0 0 0 0.1392 6.0737 0.5398 C 0 0 0 0 0 0 -0.3217 5.1537 1.2181 O 0 0 0 0 0 0 -0.5776 7.0642 -0.0130 N 0 0 0 0 0 0 -1.9827 7.2335 -0.0136 C 0 0 0 0 0 0 -2.8524 6.2423 0.2544 N 0 0 0 0 0 0 -4.1554 6.7222 0.1438 C 0 0 0 0 0 0 -4.2674 8.0106 -0.2201 C 0 0 0 0 0 0 -2.7337 8.7811 -0.4567 S 0 0 0 0 0 0 -5.6603 8.4824 -0.3333 C 0 0 0 0 0 0 -6.4721 7.2283 0.1121 C 0 0 0 0 0 0 -5.4648 6.0591 0.3493 C 0 0 0 0 0 0 -0.5457 -1.4190 1.5026 H 0 0 0 0 0 0 1.1237 -2.2725 -0.0973 H 0 0 0 0 0 0 2.5319 -0.7195 -1.4485 H 0 0 0 0 0 0 -0.8857 1.0358 1.8288 H 0 0 0 0 0 0 2.1648 5.7859 1.1856 H 0 0 0 0 0 0 1.9840 7.0752 0.0187 H 0 0 0 0 0 0 -0.0670 7.7958 -0.4819 H 0 0 0 0 0 0 -5.8449 9.3398 0.3151 H 0 0 0 0 0 0 -5.8908 8.7666 -1.3607 H 0 0 0 0 0 0 -6.9998 7.4481 1.0411 H 0 0 0 0 0 0 -7.2291 6.9602 -0.6257 H 0 0 0 0 0 0 -5.5554 5.6453 1.3540 H 0 0 0 0 0 0 -5.6149 5.2530 -0.3692 H 0 0 0 0 0 0 2.1997 2.1562 -1.1315 N 0 3 0 0 0 0 2.9233 2.1686 -1.8383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 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 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC00563603 > -0.917666 > 9.71768e-05 > 1 > ZINC00563603-446 $$$$ ZINC00563608 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 7.4238 4.6841 0.5123 C 0 0 0 0 0 0 7.4954 4.7101 -0.8997 C 0 0 0 0 0 0 6.4256 4.2103 -1.6717 C 0 0 0 0 0 0 5.3059 3.6945 -0.9993 C 0 0 0 0 0 0 5.2059 3.6552 0.4101 C 0 0 0 0 0 0 6.2851 4.1594 1.1663 C 0 0 0 0 0 0 3.9973 3.0967 0.7722 N 0 0 0 0 0 0 3.4302 2.8278 -0.4115 C 0 0 0 0 0 0 4.1497 3.1558 -1.5269 O 0 0 0 0 0 0 1.8584 2.0976 -0.6976 S 0 0 0 0 0 0 1.3491 1.8689 1.0412 C 0 0 0 0 0 0 -0.0266 1.2316 1.2316 C 0 0 0 0 0 0 -0.4339 1.0472 2.3754 O 0 0 0 0 0 0 -0.6974 0.9161 0.1110 N 0 0 0 0 0 0 -1.9716 0.3246 -0.0511 C 0 0 0 0 0 0 -2.7738 -0.0445 0.9633 N 0 0 0 0 0 0 -3.9497 -0.5917 0.4610 C 0 0 0 0 0 0 -4.0407 -0.6361 -0.8785 C 0 0 0 0 0 0 -2.6392 0.0087 -1.6683 S 0 0 0 0 0 0 -5.2987 -1.2247 -1.3733 C 0 0 0 0 0 0 -6.0113 -1.6430 -0.0507 C 0 0 0 0 0 0 -5.1396 -1.1466 1.1461 C 0 0 0 0 0 0 8.2483 5.0693 1.0977 H 0 0 0 0 0 0 8.3728 5.1145 -1.3879 H 0 0 0 0 0 0 6.4576 4.2196 -2.7508 H 0 0 0 0 0 0 6.2287 4.1387 2.2442 H 0 0 0 0 0 0 1.3487 2.8366 1.5441 H 0 0 0 0 0 0 2.0859 1.2471 1.5509 H 0 0 0 0 0 0 -0.2071 1.1402 -0.7415 H 0 0 0 0 0 0 -5.8790 -0.4854 -1.9263 H 0 0 0 0 0 0 -5.1095 -2.0790 -2.0240 H 0 0 0 0 0 0 -7.0245 -1.2437 0.0013 H 0 0 0 0 0 0 -6.0952 -2.7296 -0.0112 H 0 0 0 0 0 0 -5.6527 -0.3769 1.7231 H 0 0 0 0 0 0 -4.8729 -1.9604 1.8209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00563608 > -4.57233 > 0.000253825 > 1 > ZINC00563608-447 $$$$ ZINC00563878 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.9582 6.0149 -0.5436 C 0 0 0 0 0 0 -2.0711 4.6046 -0.6615 O 0 0 0 0 0 0 -1.0742 3.8241 -0.1189 C 0 0 0 0 0 0 0.0762 4.3366 0.5301 C 0 0 0 0 0 0 1.0420 3.4613 1.0623 C 0 0 0 0 0 0 0.8767 2.0683 0.9464 C 0 0 0 0 0 0 -0.2574 1.5413 0.2861 C 0 0 0 0 0 0 -1.2281 2.4280 -0.2275 C 0 0 0 0 0 0 -0.4649 0.0601 0.1596 C 0 0 0 0 0 0 -1.5967 -0.4168 0.1889 O 0 0 0 0 0 0 0.6613 -0.6392 -0.0459 N 0 0 0 0 0 0 0.8626 -2.0420 -0.1559 C 0 0 0 0 0 0 -0.1698 -2.9690 -0.4415 C 0 0 0 0 0 0 0.1058 -4.3519 -0.5498 C 0 0 0 0 0 0 1.4358 -4.8026 -0.3732 C 0 0 0 0 0 0 2.4676 -3.8850 -0.1008 C 0 0 0 0 0 0 2.1850 -2.5113 0.0039 C 0 0 0 0 0 0 3.4748 -1.4070 0.3339 Cl 0 0 0 0 0 0 -1.0109 -5.2955 -0.8507 C 0 0 0 0 0 0 -2.1743 -4.9391 -1.0389 O 0 0 0 0 0 0 -0.6150 -6.5806 -0.8974 O 0 0 0 0 0 0 -1.5719 -7.5890 -1.1719 C 0 0 0 0 0 0 -1.9352 6.3269 0.5014 H 0 0 0 0 0 0 -1.0685 6.3873 -1.0530 H 0 0 0 0 0 0 -2.8248 6.4848 -1.0085 H 0 0 0 0 0 0 0.2374 5.3979 0.6391 H 0 0 0 0 0 0 1.9094 3.8618 1.5668 H 0 0 0 0 0 0 1.6202 1.4150 1.3807 H 0 0 0 0 0 0 -2.1076 2.0314 -0.7159 H 0 0 0 0 0 0 1.5051 -0.0876 -0.0438 H 0 0 0 0 0 0 -1.1871 -2.6363 -0.5900 H 0 0 0 0 0 0 1.6807 -5.8525 -0.4493 H 0 0 0 0 0 0 3.4813 -4.2351 0.0276 H 0 0 0 0 0 0 -1.0918 -8.5673 -1.1732 H 0 0 0 0 0 0 -2.3576 -7.5952 -0.4152 H 0 0 0 0 0 0 -2.0315 -7.4328 -2.1488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00563878 > -1.74472 > 0.000138058 > 1 > ZINC00563878-448 $$$$ ZINC00564557 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.7936 -8.6277 5.8533 C 0 0 0 0 0 0 -2.8485 -9.2937 5.0292 O 0 0 0 0 0 0 -2.3412 -8.6167 3.9421 C 0 0 0 0 0 0 -1.4247 -9.3117 3.1293 C 0 0 0 0 0 0 -0.8549 -8.6990 1.9965 C 0 0 0 0 0 0 -1.1833 -7.3686 1.6617 C 0 0 0 0 0 0 -2.1156 -6.6712 2.4644 C 0 0 0 0 0 0 -2.6865 -7.2867 3.5966 C 0 0 0 0 0 0 -0.5753 -6.7334 0.4438 C 0 0 0 0 0 0 -0.3021 -7.4118 -0.5442 O 0 0 0 0 0 0 -0.2898 -5.4276 0.5825 N 0 0 0 0 0 0 0.2645 -4.5222 -0.3618 C 0 0 0 0 0 0 0.8504 -3.3442 0.1382 C 0 0 0 0 0 0 1.4010 -2.3997 -0.7446 C 0 0 0 0 0 0 1.3717 -2.6080 -2.1371 C 0 0 0 0 0 0 0.7768 -3.7875 -2.6648 C 0 0 0 0 0 0 0.2216 -4.7286 -1.7607 C 0 0 0 0 0 0 0.7227 -4.0768 -4.1324 C 0 0 0 0 0 0 1.5125 -3.6347 -4.9668 O 0 0 0 0 0 0 -0.2972 -4.8948 -4.4593 O 0 0 0 0 0 0 -0.4762 -5.2775 -5.8117 C 0 0 0 0 0 0 2.0451 -1.3571 -3.1261 Cl 0 0 0 0 0 0 -3.3649 -7.7348 6.3101 H 0 0 0 0 0 0 -4.6886 -8.3544 5.2928 H 0 0 0 0 0 0 -4.1007 -9.2945 6.6590 H 0 0 0 0 0 0 -1.1601 -10.3295 3.3767 H 0 0 0 0 0 0 -0.1600 -9.2537 1.3810 H 0 0 0 0 0 0 -2.4153 -5.6644 2.2121 H 0 0 0 0 0 0 -3.3939 -6.7191 4.1814 H 0 0 0 0 0 0 -0.4491 -5.0679 1.5090 H 0 0 0 0 0 0 0.8909 -3.1540 1.2008 H 0 0 0 0 0 0 1.8494 -1.4985 -0.3526 H 0 0 0 0 0 0 -0.2370 -5.6235 -2.1545 H 0 0 0 0 0 0 -0.6466 -4.4046 -6.4432 H 0 0 0 0 0 0 0.3999 -5.8104 -6.1835 H 0 0 0 0 0 0 -1.3394 -5.9368 -5.9003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00564557 > 10.6243 > 8.87666e-05 > 1 > ZINC00564557-449 $$$$ ZINC00565148 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.9742 -3.6156 -5.6403 C 0 0 0 0 0 0 1.9279 -3.8388 -4.5679 C 0 0 0 0 0 0 0.8819 -4.7549 -4.7806 C 0 0 0 0 0 0 -0.0772 -4.9722 -3.7759 C 0 0 0 0 0 0 -0.0095 -4.2759 -2.5499 C 0 0 0 0 0 0 1.0387 -3.3377 -2.3310 C 0 0 0 0 0 0 2.0058 -3.1418 -3.3464 C 0 0 0 0 0 0 1.1902 -2.5911 -1.0460 C 0 0 0 0 0 0 0.9607 -3.0735 0.0643 O 0 0 0 0 0 0 1.6601 -1.1325 -1.1480 C 0 0 0 0 0 0 0.8852 -0.1157 -0.2759 C 0 0 1 0 0 0 1.2397 1.3058 -0.6497 C 0 0 0 0 0 0 2.4921 1.9395 -0.5672 C 0 0 0 0 0 0 2.5812 3.2895 -0.9742 C 0 0 0 0 0 0 1.4361 3.9787 -1.4456 C 0 0 0 0 0 0 0.1803 3.3332 -1.5140 C 0 0 0 0 0 0 0.1201 1.9906 -1.1046 C 0 0 0 0 0 0 -0.9831 1.1397 -1.0578 N 0 0 0 0 0 0 -0.6330 -0.0618 -0.5884 C 0 0 0 0 0 0 -1.4085 -0.9931 -0.3924 O 0 0 0 0 0 0 4.0981 4.1053 -0.8994 Cl 0 0 0 0 0 0 1.0934 -0.3426 1.1048 O 0 0 0 0 0 0 -1.0872 -4.5504 -1.5101 C 0 0 0 0 0 0 3.8291 -4.2712 -5.4730 H 0 0 0 0 0 0 2.5696 -3.8258 -6.6309 H 0 0 0 0 0 0 3.3250 -2.5833 -5.6336 H 0 0 0 0 0 0 0.8130 -5.3011 -5.7104 H 0 0 0 0 0 0 -0.8709 -5.6835 -3.9543 H 0 0 0 0 0 0 2.8309 -2.4617 -3.1903 H 0 0 0 0 0 0 1.5604 -0.8224 -2.1878 H 0 0 0 0 0 0 2.7223 -1.0935 -0.9111 H 0 0 0 0 0 0 3.3565 1.4103 -0.1941 H 0 0 0 0 0 0 1.5258 5.0114 -1.7495 H 0 0 0 0 0 0 -0.6958 3.8597 -1.8639 H 0 0 0 0 0 0 -1.9234 1.4128 -1.2933 H 0 0 0 0 0 0 0.6959 -1.1848 1.3001 H 0 0 0 0 0 0 -1.5388 -3.6216 -1.1600 H 0 0 0 0 0 0 -1.8875 -5.1695 -1.9157 H 0 0 0 0 0 0 -0.6649 -5.0738 -0.6518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00565148 > 11_R_22_19_12_10 > 19.4665 > 0.000109404 > 1 > 11_R_22_19_12_10 > 11_R_22_19_12_10 > ZINC00565148-450 $$$$ ZINC00568380 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9988 4.4834 -0.2735 C 0 0 0 0 0 0 -1.0158 3.3253 -0.0723 C 0 0 0 0 0 0 -1.2849 2.5701 1.2147 C 0 0 0 0 0 0 -0.6361 2.9468 2.4083 C 0 0 0 0 0 0 -0.9029 2.2566 3.6060 C 0 0 0 0 0 0 -1.8094 1.1783 3.6097 C 0 0 0 0 0 0 -2.4346 0.7704 2.4133 C 0 0 0 0 0 0 -2.1941 1.4923 1.2214 C 0 0 0 0 0 0 -3.3568 -0.3034 2.5351 N 0 0 0 0 0 0 -3.6590 -1.3315 1.6947 C 0 0 0 0 0 0 -2.8990 -1.6483 0.2327 S 0 0 0 0 0 0 -4.6659 -2.0353 2.2845 N 0 0 0 0 0 0 -5.3054 -3.1720 1.9347 C 0 0 0 0 0 0 -5.0320 -3.9257 1.0030 O 0 0 0 0 0 0 -6.4077 -3.5440 2.8848 C 0 0 0 0 0 0 -7.2687 -2.5505 3.4346 C 0 0 0 0 0 0 -8.3122 -2.9046 4.3211 C 0 0 0 0 0 0 -8.4754 -4.2633 4.6307 C 0 0 0 0 0 0 -7.6567 -5.2319 4.0896 C 0 0 0 0 0 0 -6.6150 -4.9085 3.2069 C 0 0 0 0 0 0 -8.0351 -6.4525 4.5448 O 0 0 0 0 0 0 -9.1328 -6.2241 5.3908 C 0 0 0 0 0 0 -9.3940 -4.8445 5.4422 O 0 0 0 0 0 0 -2.1009 0.5254 4.7765 O 0 0 0 0 0 0 -1.9326 5.2026 0.5433 H 0 0 0 0 0 0 -1.7909 5.0134 -1.2031 H 0 0 0 0 0 0 -3.0266 4.1221 -0.3191 H 0 0 0 0 0 0 -1.0786 2.6333 -0.9137 H 0 0 0 0 0 0 0.0080 3.7016 -0.0645 H 0 0 0 0 0 0 0.0580 3.7749 2.4105 H 0 0 0 0 0 0 -0.4119 2.5705 4.5149 H 0 0 0 0 0 0 -2.7038 1.2307 0.3061 H 0 0 0 0 0 0 -3.6694 -0.3829 3.4908 H 0 0 0 0 0 0 -5.0263 -1.6555 3.1402 H 0 0 0 0 0 0 -7.1503 -1.5101 3.1673 H 0 0 0 0 0 0 -8.9725 -2.1604 4.7418 H 0 0 0 0 0 0 -5.9894 -5.6835 2.7861 H 0 0 0 0 0 0 -8.9067 -6.5928 6.3920 H 0 0 0 0 0 0 -10.0074 -6.7479 5.0029 H 0 0 0 0 0 0 -1.5476 0.7985 5.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00568380 > 8.76894 > 8.55176e-05 > 1 > ZINC00568380-451 $$$$ ZINC00570300 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.6869 -0.0868 2.2184 C 0 0 0 0 0 0 -1.4938 1.0436 1.5687 C 0 0 0 0 0 0 -2.9514 0.7367 1.4943 C 0 0 0 0 0 0 -3.7973 1.0090 2.4960 N 0 0 0 0 0 0 -5.0962 0.6136 2.2129 N 0 0 0 0 0 0 -5.1998 0.0653 0.9998 C 0 0 0 0 0 0 -3.6759 -0.0914 0.1227 S 0 0 0 0 0 0 -6.4830 -0.4247 0.6444 N 0 0 0 0 0 0 -7.0532 -0.6635 -0.5689 C 0 0 0 0 0 0 -6.3971 -0.2424 -2.0530 S 0 0 0 0 0 0 -8.2552 -1.2628 -0.3322 N 0 0 0 0 0 0 -9.2336 -1.7123 -1.1483 C 0 0 0 0 0 0 -9.2494 -1.6742 -2.3764 O 0 0 0 0 0 0 -10.4300 -2.3302 -0.4215 C 0 0 0 0 0 0 -10.2096 -2.2883 0.9904 O 0 0 0 0 0 0 -11.1868 -2.8011 1.8145 C 0 0 0 0 0 0 -12.3997 -3.3735 1.3546 C 0 0 0 0 0 0 -13.3439 -3.8742 2.2724 C 0 0 0 0 0 0 -13.0903 -3.8099 3.6551 C 0 0 0 0 0 0 -11.8892 -3.2435 4.1199 C 0 0 0 0 0 0 -10.9455 -2.7431 3.2023 C 0 0 0 0 0 0 -1.0289 -0.2740 3.2370 H 0 0 0 0 0 0 0.3726 0.1653 2.2627 H 0 0 0 0 0 0 -0.7873 -1.0155 1.6559 H 0 0 0 0 0 0 -1.3604 1.9689 2.1304 H 0 0 0 0 0 0 -1.1264 1.2351 0.5602 H 0 0 0 0 0 0 -7.0636 -0.5505 1.4553 H 0 0 0 0 0 0 -8.5084 -1.4380 0.6276 H 0 0 0 0 0 0 -11.3260 -1.7682 -0.6897 H 0 0 0 0 0 0 -10.5494 -3.3594 -0.7636 H 0 0 0 0 0 0 -12.6351 -3.4431 0.3035 H 0 0 0 0 0 0 -14.2660 -4.3089 1.9142 H 0 0 0 0 0 0 -13.8159 -4.1944 4.3579 H 0 0 0 0 0 0 -11.6912 -3.1922 5.1809 H 0 0 0 0 0 0 -10.0272 -2.3103 3.5709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00570300 > -5.59546 > 9.88833e-05 > 1 > ZINC00570300-452 $$$$ ZINC00571661 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7804 6.0085 5.9147 C 0 0 0 0 0 0 2.9938 4.8498 6.4929 C 0 0 0 0 0 0 1.8165 5.0945 7.2281 C 0 0 0 0 0 0 1.0894 4.0190 7.7765 C 0 0 0 0 0 0 1.5423 2.6985 7.5869 C 0 0 0 0 0 0 2.7099 2.4427 6.8358 C 0 0 0 0 0 0 3.4395 3.5256 6.3023 C 0 0 0 0 0 0 3.1465 1.1896 6.6186 N 0 0 0 0 0 0 2.2345 -0.2606 6.4365 S 0 0 0 0 0 0 1.6884 -0.5720 7.7651 O 0 0 0 0 0 0 3.1403 -1.1830 5.7381 O 0 0 0 0 0 0 0.9130 0.2140 5.3284 C 0 0 0 0 0 0 1.1738 0.3411 3.9524 C 0 0 0 0 0 0 0.1420 0.7422 3.0805 C 0 0 0 0 0 0 -1.1554 1.0224 3.5840 C 0 0 0 0 0 0 -1.3951 0.8867 4.9724 C 0 0 0 0 0 0 -0.3677 0.4791 5.8418 C 0 0 0 0 0 0 -2.9567 1.2256 5.6272 Cl 0 0 0 0 0 0 -2.2109 1.4251 2.7932 O 0 0 0 0 0 0 -1.9989 1.5615 1.3960 C 0 0 0 0 0 0 -0.1716 4.2746 8.5764 C 0 0 0 0 0 0 4.5177 6.3596 6.6370 H 0 0 0 0 0 0 4.3039 5.7116 5.0054 H 0 0 0 0 0 0 3.1213 6.8407 5.6653 H 0 0 0 0 0 0 1.4751 6.1093 7.3778 H 0 0 0 0 0 0 0.9900 1.8852 8.0342 H 0 0 0 0 0 0 4.3417 3.3471 5.7355 H 0 0 0 0 0 0 4.0890 1.0964 6.2792 H 0 0 0 0 0 0 2.1650 0.1307 3.5769 H 0 0 0 0 0 0 0.3729 0.8306 2.0302 H 0 0 0 0 0 0 -0.5565 0.3775 6.9001 H 0 0 0 0 0 0 -1.7070 0.6136 0.9419 H 0 0 0 0 0 0 -1.2423 2.3167 1.1787 H 0 0 0 0 0 0 -2.9271 1.8806 0.9220 H 0 0 0 0 0 0 0.0284 4.1577 9.6418 H 0 0 0 0 0 0 -0.5517 5.2825 8.4076 H 0 0 0 0 0 0 -0.9539 3.5690 8.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00571661 > -16.2381 > 0.000168768 > 1 > ZINC00571661-453 $$$$ ZINC00571898 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.7027 5.1240 0.0195 C 0 0 0 0 0 0 2.5056 3.6444 -0.2389 C 0 0 0 0 0 0 3.5426 2.8800 -0.8078 C 0 0 0 0 0 0 3.3606 1.5027 -1.0328 C 0 0 0 0 0 0 2.1410 0.8782 -0.6972 C 0 0 0 0 0 0 1.0935 1.6450 -0.1334 C 0 0 0 0 0 0 1.2875 3.0237 0.1013 C 0 0 0 0 0 0 -0.0746 1.0562 0.1762 N 0 0 0 0 0 0 -1.6684 1.6626 -0.0503 S 0 0 0 0 0 0 -2.5174 0.4647 -0.1045 O 0 0 0 0 0 0 -1.8621 2.7037 0.9694 O 0 0 0 0 0 0 -1.5952 2.4043 -1.6751 C 0 0 0 0 0 0 -1.5314 3.8027 -1.8134 C 0 0 0 0 0 0 -1.4434 4.3726 -3.0990 C 0 0 0 0 0 0 -1.4166 3.5444 -4.2516 C 0 0 0 0 0 0 -1.4824 2.1399 -4.0874 C 0 0 0 0 0 0 -1.5731 1.5705 -2.8047 C 0 0 0 0 0 0 -1.4467 1.0964 -5.4629 Cl 0 0 0 0 0 0 -1.3278 4.0302 -5.5391 O 0 0 0 0 0 0 -1.2615 5.4355 -5.7309 C 0 0 0 0 0 0 1.9692 -0.6084 -0.9600 C 0 0 0 0 0 0 3.1005 5.2799 1.0226 H 0 0 0 0 0 0 3.4004 5.5566 -0.6982 H 0 0 0 0 0 0 1.7584 5.6630 -0.0626 H 0 0 0 0 0 0 4.4835 3.3437 -1.0680 H 0 0 0 0 0 0 4.1665 0.9287 -1.4665 H 0 0 0 0 0 0 0.5040 3.6121 0.5569 H 0 0 0 0 0 0 -0.0558 0.0517 0.2188 H 0 0 0 0 0 0 -1.5453 4.4286 -0.9326 H 0 0 0 0 0 0 -1.3945 5.4480 -3.1729 H 0 0 0 0 0 0 -1.6211 0.4989 -2.6812 H 0 0 0 0 0 0 -1.1965 5.6490 -6.7978 H 0 0 0 0 0 0 -2.1542 5.9332 -5.3499 H 0 0 0 0 0 0 -0.3770 5.8620 -5.2559 H 0 0 0 0 0 0 1.1196 -0.7839 -1.6207 H 0 0 0 0 0 0 2.8538 -1.0336 -1.4347 H 0 0 0 0 0 0 1.8020 -1.1432 -0.0247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00571898 > -21.451 > 5.85104e-05 > 1 > ZINC00571898-454 $$$$ ZINC00571910 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0842 2.7770 5.9884 C 0 0 0 0 0 0 -0.0797 3.3062 4.5735 C 0 0 0 0 0 0 0.7062 4.4065 4.1721 C 0 0 0 0 0 0 0.5770 4.9403 2.8787 C 0 0 0 0 0 0 -0.3409 4.3767 1.9770 C 0 0 0 0 0 0 -1.1280 3.2704 2.3587 C 0 0 0 0 0 0 -0.9998 2.7245 3.6620 C 0 0 0 0 0 0 -1.8471 1.5221 4.0692 C 0 0 0 0 0 0 -2.0041 2.7421 1.4872 N 0 0 0 0 0 0 -1.7406 2.3401 -0.1637 S 0 0 0 0 0 0 -1.7247 3.6124 -0.8999 O 0 0 0 0 0 0 -2.7267 1.2898 -0.4523 O 0 0 0 0 0 0 -0.1040 1.6217 -0.1481 C 0 0 0 0 0 0 1.0013 2.3680 -0.5950 C 0 0 0 0 0 0 2.2904 1.8013 -0.5464 C 0 0 0 0 0 0 2.4786 0.4859 -0.0469 C 0 0 0 0 0 0 1.3512 -0.2456 0.3976 C 0 0 0 0 0 0 0.0637 0.3179 0.3459 C 0 0 0 0 0 0 1.5369 -1.8459 1.0194 Cl 0 0 0 0 0 0 3.7092 -0.1311 0.0350 O 0 0 0 0 0 0 4.8557 0.5811 -0.4055 C 0 0 0 0 0 0 -0.8816 2.7106 6.4900 H 0 0 0 0 0 0 0.5423 1.7877 5.9751 H 0 0 0 0 0 0 0.7200 3.4299 6.5871 H 0 0 0 0 0 0 1.4105 4.8548 4.8586 H 0 0 0 0 0 0 1.1737 5.7898 2.5807 H 0 0 0 0 0 0 -0.4456 4.8117 0.9933 H 0 0 0 0 0 0 -1.9511 0.8135 3.2473 H 0 0 0 0 0 0 -1.4126 0.9624 4.8956 H 0 0 0 0 0 0 -2.8421 1.8517 4.3689 H 0 0 0 0 0 0 -2.7330 2.1828 1.8960 H 0 0 0 0 0 0 0.8538 3.3721 -0.9667 H 0 0 0 0 0 0 3.1185 2.3989 -0.8949 H 0 0 0 0 0 0 -0.7947 -0.2408 0.6876 H 0 0 0 0 0 0 4.7862 0.8345 -1.4642 H 0 0 0 0 0 0 5.0086 1.4910 0.1765 H 0 0 0 0 0 0 5.7386 -0.0446 -0.2748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00571910 > -21.4321 > 9.99402e-05 > 1 > ZINC00571910-455 $$$$ ZINC00572691 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -8.6594 -1.7964 -1.9031 C 0 0 0 0 0 0 -7.1985 -2.0897 -2.2485 C 0 0 0 0 0 0 -6.5384 -0.8542 -2.4836 O 0 0 0 0 0 0 -5.2012 -0.8779 -2.8121 C 0 0 0 0 0 0 -4.5818 0.3696 -3.0360 C 0 0 0 0 0 0 -3.2159 0.4466 -3.3727 C 0 0 0 0 0 0 -2.4620 -0.7352 -3.4878 C 0 0 0 0 0 0 -3.0634 -1.9895 -3.2732 C 0 0 0 0 0 0 -4.4296 -2.0623 -2.9349 C 0 0 0 0 0 0 -0.7168 -0.6305 -3.8820 S 0 0 0 0 0 0 -0.4938 0.4903 -4.8057 O 0 0 0 0 0 0 -0.1782 -1.9717 -4.1499 O 0 0 0 0 0 0 -0.0002 -0.1165 -2.4019 N 0 0 0 0 0 0 -0.2112 -0.5668 -1.1508 C 0 0 0 0 0 0 -0.5335 -1.9208 -0.9078 C 0 0 0 0 0 0 -0.7662 -2.3765 0.4030 C 0 0 0 0 0 0 -0.6657 -1.4840 1.4848 C 0 0 0 0 0 0 -0.3292 -0.1368 1.2549 C 0 0 0 0 0 0 -0.0999 0.3276 -0.0580 C 0 0 0 0 0 0 0.2547 1.7891 -0.2765 C 0 0 0 0 0 0 -1.1777 -4.0280 0.6820 Cl 0 0 0 0 0 0 -8.7316 -1.1730 -1.0118 H 0 0 0 0 0 0 -9.1551 -1.2716 -2.7200 H 0 0 0 0 0 0 -9.2090 -2.7184 -1.7136 H 0 0 0 0 0 0 -7.1517 -2.7221 -3.1365 H 0 0 0 0 0 0 -6.7265 -2.6231 -1.4218 H 0 0 0 0 0 0 -5.1642 1.2752 -2.9469 H 0 0 0 0 0 0 -2.7417 1.4019 -3.5432 H 0 0 0 0 0 0 -2.4729 -2.8895 -3.3664 H 0 0 0 0 0 0 -4.8603 -3.0388 -2.7743 H 0 0 0 0 0 0 0.4170 0.7953 -2.4793 H 0 0 0 0 0 0 -0.5970 -2.6293 -1.7198 H 0 0 0 0 0 0 -0.8432 -1.8359 2.4908 H 0 0 0 0 0 0 -0.2508 0.5376 2.0953 H 0 0 0 0 0 0 1.2447 1.8777 -0.7251 H 0 0 0 0 0 0 -0.4721 2.2643 -0.9363 H 0 0 0 0 0 0 0.2633 2.3424 0.6629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 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 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00572691 > -13.7848 > 6.40088e-05 > 1 > ZINC00572691-456 $$$$ ZINC00572854 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.3900 1.3104 1.4246 C 0 0 0 0 0 0 -2.2302 -0.0274 0.7562 C 0 0 0 0 0 0 -3.2146 -0.9944 0.7304 C 0 0 0 0 0 0 -2.7660 -2.4508 -0.1114 S 0 0 0 0 0 0 -1.1836 -1.7972 -0.4752 C 0 0 0 0 0 0 -1.0328 -0.4810 0.0543 C 0 0 0 0 0 0 0.2407 0.0803 -0.2226 C 0 0 0 0 0 0 1.1727 -0.5995 -0.9159 N 0 0 0 0 0 0 0.8762 -1.8220 -1.3427 C 0 0 0 0 0 0 -0.2534 -2.5007 -1.1784 N 0 0 0 0 0 0 0.7161 1.6982 0.3078 S 0 0 0 0 0 0 2.4235 1.9445 -0.2912 C 0 0 0 0 0 0 3.0426 3.2972 0.0601 C 0 0 0 0 0 0 4.1891 3.5373 -0.3086 O 0 0 0 0 0 0 2.2723 4.1462 0.7623 N 0 0 0 0 0 0 2.5439 5.3994 1.2133 C 0 0 0 0 0 0 1.6608 6.1758 1.9297 C 0 0 0 0 0 0 2.1455 7.4336 2.2942 N 0 0 0 0 0 0 3.3907 7.6248 1.8625 C 0 0 0 0 0 0 4.0548 6.2677 0.9758 S 0 0 0 0 0 0 -4.5775 -0.9044 1.3375 C 0 0 0 0 0 0 -1.6473 1.4490 2.2108 H 0 0 0 0 0 0 -2.2716 2.1246 0.7092 H 0 0 0 0 0 0 -3.3686 1.4349 1.8874 H 0 0 0 0 0 0 1.6540 -2.3295 -1.8944 H 0 0 0 0 0 0 3.0593 1.1589 0.1180 H 0 0 0 0 0 0 2.4384 1.8309 -1.3755 H 0 0 0 0 0 0 1.3570 3.7765 0.9765 H 0 0 0 0 0 0 0.6564 5.9122 2.2287 H 0 0 0 0 0 0 3.9134 8.5493 2.0612 H 0 0 0 0 0 0 -5.1505 -1.8160 1.1656 H 0 0 0 0 0 0 -4.5132 -0.7520 2.4150 H 0 0 0 0 0 0 -5.1394 -0.0743 0.9089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00572854 > -48.1747 > 5.25513e-05 > 1 > ZINC00572854-457 $$$$ ZINC00573652 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4192 -4.6052 -2.1365 C 0 0 0 0 0 0 2.1919 -4.1433 -0.6836 C 0 0 0 0 0 0 2.4518 -2.6753 -0.5049 N 0 0 0 0 0 0 1.3569 -1.8769 -0.6683 C 0 0 0 0 0 0 0.2603 -2.3496 -0.9906 O 0 0 0 0 0 0 1.5046 -0.4474 -0.4081 C 0 0 0 0 0 0 0.3820 0.3081 -0.2394 C 0 0 0 0 0 0 0.1736 1.7298 0.1137 C 0 0 0 0 0 0 0.9929 2.5783 0.8190 C 0 0 0 0 0 0 0.3750 3.8188 0.8837 N 0 0 0 0 0 0 0.7627 4.6327 1.3322 H 0 0 0 0 0 0 -0.8324 3.8016 0.2236 C 0 0 0 0 0 0 -0.9873 2.4813 -0.2803 C 0 0 0 0 0 0 -2.1763 2.2483 -1.0046 C 0 0 0 0 0 0 -3.0975 3.3032 -1.1692 C 0 0 0 0 0 0 -2.8096 4.5645 -0.6091 C 0 0 0 0 0 0 -1.6906 4.8473 0.0913 N 0 0 0 0 0 0 2.8744 0.0615 -0.4187 C 0 0 0 0 0 0 3.1230 1.2580 -0.5918 O 0 0 0 0 0 0 3.8832 -0.8344 -0.2105 N 0 0 0 0 0 0 3.7250 -2.2126 -0.2057 C 0 0 0 0 0 0 5.0178 -3.2661 0.1011 S 0 0 0 0 0 0 5.2379 -0.2178 -0.0134 C 0 0 0 0 0 0 6.0122 -0.0533 -1.3368 C 0 0 0 0 0 0 1.7637 -4.0778 -2.8306 H 0 0 0 0 0 0 3.4489 -4.4453 -2.4575 H 0 0 0 0 0 0 2.2094 -5.6706 -2.2376 H 0 0 0 0 0 0 2.7607 -4.7748 -0.0022 H 0 0 0 0 0 0 1.1760 -4.4198 -0.3945 H 0 0 0 0 0 0 -0.5627 -0.2165 -0.2899 H 0 0 0 0 0 0 1.9579 2.4138 1.2789 H 0 0 0 0 0 0 -2.3704 1.2732 -1.4251 H 0 0 0 0 0 0 -4.0159 3.1530 -1.7195 H 0 0 0 0 0 0 -3.5076 5.3809 -0.7290 H 0 0 0 0 0 0 5.1709 0.7613 0.4656 H 0 0 0 0 0 0 5.8543 -0.7465 0.7131 H 0 0 0 0 0 0 6.9829 0.4105 -1.1584 H 0 0 0 0 0 0 6.1954 -1.0115 -1.8237 H 0 0 0 0 0 0 5.4729 0.5832 -2.0395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 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 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 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00573652 > 18.1676 > 0.000128653 > 1 > ZINC00573652-458 $$$$ ZINC00575911 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.2421 6.3014 2.4528 C 0 0 0 0 0 0 0.5073 5.0342 2.8393 C 0 0 0 0 0 0 0.7757 4.4061 4.0712 C 0 0 0 0 0 0 0.0855 3.2335 4.4351 C 0 0 0 0 0 0 -0.8824 2.6706 3.5665 C 0 0 0 0 0 0 -1.1416 3.3043 2.3328 C 0 0 0 0 0 0 -0.4566 4.4833 1.9729 C 0 0 0 0 0 0 -2.0507 2.7499 1.5181 N 0 0 0 0 0 0 -1.8613 2.3867 -0.1482 S 0 0 0 0 0 0 -1.8582 3.6777 -0.8521 O 0 0 0 0 0 0 -2.8698 1.3551 -0.4281 O 0 0 0 0 0 0 -0.2285 1.6523 -0.2138 C 0 0 0 0 0 0 0.8799 2.4367 -0.5854 C 0 0 0 0 0 0 2.1648 1.8587 -0.6030 C 0 0 0 0 0 0 2.3391 0.5050 -0.2497 C 0 0 0 0 0 0 1.2231 -0.2816 0.1234 C 0 0 0 0 0 0 -0.0639 0.2995 0.1405 C 0 0 0 0 0 0 1.3970 -1.7398 0.5060 C 0 0 0 0 0 0 3.9282 -0.1704 -0.2770 Cl 0 0 0 0 0 0 -1.5935 1.5186 3.8393 O 0 0 0 0 0 0 -1.3607 0.8667 5.0792 C 0 0 0 0 0 0 0.7102 7.1747 2.8311 H 0 0 0 0 0 0 2.2517 6.3083 2.8647 H 0 0 0 0 0 0 1.3210 6.3919 1.3689 H 0 0 0 0 0 0 1.5098 4.8235 4.7457 H 0 0 0 0 0 0 0.3197 2.7842 5.3875 H 0 0 0 0 0 0 -0.6762 4.9707 1.0335 H 0 0 0 0 0 0 -2.5703 2.0258 1.9906 H 0 0 0 0 0 0 0.7373 3.4749 -0.8480 H 0 0 0 0 0 0 3.0207 2.4541 -0.8854 H 0 0 0 0 0 0 -0.9326 -0.2767 0.4251 H 0 0 0 0 0 0 1.8330 -2.2995 -0.3222 H 0 0 0 0 0 0 2.0601 -1.8296 1.3670 H 0 0 0 0 0 0 0.4445 -2.2040 0.7626 H 0 0 0 0 0 0 -1.6012 1.5155 5.9225 H 0 0 0 0 0 0 -2.0001 -0.0133 5.1486 H 0 0 0 0 0 0 -0.3267 0.5298 5.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00575911 > -16.4505 > 0.000121834 > 1 > ZINC00575911-459 $$$$ ZINC00581538 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8188 -3.7188 2.7088 C 0 0 0 0 0 0 2.0130 -2.7356 1.8788 C 0 0 0 0 0 0 1.8678 -2.9549 0.4934 C 0 0 0 0 0 0 1.1264 -2.0578 -0.2974 C 0 0 0 0 0 0 0.5267 -0.9246 0.2867 C 0 0 0 0 0 0 0.6586 -0.7128 1.6758 C 0 0 0 0 0 0 1.4006 -1.6079 2.4747 C 0 0 0 0 0 0 1.5232 -1.3477 3.9656 C 0 0 0 0 0 0 -0.1616 -0.0736 -0.4943 N 0 0 0 0 0 0 -0.3602 1.6294 -0.3311 S 0 0 0 0 0 0 -0.7524 2.0880 -1.6705 O 0 0 0 0 0 0 -1.2259 1.8325 0.8396 O 0 0 0 0 0 0 1.2936 2.2077 0.0252 C 0 0 0 0 0 0 1.6326 2.6302 1.3236 C 0 0 0 0 0 0 2.9464 3.0603 1.5960 C 0 0 0 0 0 0 3.9270 3.0683 0.5697 C 0 0 0 0 0 0 3.5622 2.6403 -0.7293 C 0 0 0 0 0 0 2.2504 2.2128 -1.0026 C 0 0 0 0 0 0 4.7261 2.6315 -2.0051 Cl 0 0 0 0 0 0 5.2313 3.4722 0.7630 O 0 0 0 0 0 0 5.6208 3.9125 2.0554 C 0 0 0 0 0 0 2.1926 -4.1724 3.4773 H 0 0 0 0 0 0 3.2255 -4.5214 2.0930 H 0 0 0 0 0 0 3.6546 -3.2146 3.1941 H 0 0 0 0 0 0 2.3256 -3.8149 0.0266 H 0 0 0 0 0 0 1.0337 -2.2466 -1.3569 H 0 0 0 0 0 0 0.1776 0.1347 2.1413 H 0 0 0 0 0 0 1.1076 -2.1804 4.5334 H 0 0 0 0 0 0 2.5688 -1.2223 4.2472 H 0 0 0 0 0 0 0.9871 -0.4447 4.2589 H 0 0 0 0 0 0 -0.3926 -0.4003 -1.4176 H 0 0 0 0 0 0 0.8839 2.6190 2.1028 H 0 0 0 0 0 0 3.1762 3.3773 2.6015 H 0 0 0 0 0 0 1.9741 1.8857 -1.9938 H 0 0 0 0 0 0 6.6730 4.1964 2.0354 H 0 0 0 0 0 0 5.0501 4.7880 2.3680 H 0 0 0 0 0 0 5.5080 3.1212 2.7977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00581538 > -19.4794 > 9.43644e-05 > 1 > ZINC00581538-460 $$$$ ZINC00581562 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1139 -1.7249 1.7969 C 0 0 0 0 0 0 -0.0689 -0.6986 1.3406 C 0 0 1 0 0 0 0.1971 -0.0966 2.2119 H 0 0 0 0 0 0 1.1849 -1.3657 0.7994 C 0 0 0 0 0 0 1.1395 -2.1142 -0.3977 C 0 0 0 0 0 0 2.3175 -2.6752 -0.9278 C 0 0 0 0 0 0 3.5455 -2.4929 -0.2640 C 0 0 0 0 0 0 3.5946 -1.7571 0.9350 C 0 0 0 0 0 0 2.4169 -1.1977 1.4671 C 0 0 0 0 0 0 -0.6537 0.1755 0.3267 N 0 0 1 0 0 0 -0.3750 1.8639 0.4373 S 0 0 0 0 0 0 -1.0172 2.4720 -0.7349 O 0 0 0 0 0 0 -0.7219 2.2828 1.8030 O 0 0 0 0 0 0 1.3970 1.9741 0.2217 C 0 0 0 0 0 0 2.2059 2.4725 1.2591 C 0 0 0 0 0 0 3.6062 2.4916 1.1031 C 0 0 0 0 0 0 4.2034 2.0046 -0.0892 C 0 0 0 0 0 0 3.3692 1.5121 -1.1210 C 0 0 0 0 0 0 1.9710 1.5033 -0.9709 C 0 0 0 0 0 0 4.0551 0.9000 -2.5828 Cl 0 0 0 0 0 0 5.5650 1.9784 -0.3056 O 0 0 0 0 0 0 6.4236 2.4684 0.7134 C 0 0 0 0 0 0 -1.4479 -2.3587 0.9753 H 0 0 0 0 0 0 -0.7080 -2.3744 2.5729 H 0 0 0 0 0 0 -1.9924 -1.2282 2.2105 H 0 0 0 0 0 0 0.2031 -2.2580 -0.9174 H 0 0 0 0 0 0 2.2813 -3.2427 -1.8468 H 0 0 0 0 0 0 4.4502 -2.9178 -0.6750 H 0 0 0 0 0 0 4.5383 -1.6173 1.4426 H 0 0 0 0 0 0 2.4695 -0.6250 2.3819 H 0 0 0 0 0 0 -0.4273 -0.1303 -0.6161 H 0 0 0 0 0 0 1.7491 2.8280 2.1719 H 0 0 0 0 0 0 4.2003 2.8776 1.9169 H 0 0 0 0 0 0 1.3400 1.1206 -1.7584 H 0 0 0 0 0 0 6.2355 3.5225 0.9215 H 0 0 0 0 0 0 6.3202 1.8921 1.6337 H 0 0 0 0 0 0 7.4587 2.3783 0.3839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 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 30 1 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00581562 > 2_S_10_4_1_3 > -24.1924 > 0.000120955 > 1 > 2_S_10_4_1_3 > 10_S_11_2_31 > 2_S_10_4_1_3 > 10_S_11_2_31 > ZINC00581562-461 $$$$ ZINC00581564 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1569 -1.0547 -3.3345 C 0 0 0 0 0 0 -1.1005 -1.9872 -2.5585 C 0 0 2 0 0 0 -0.4976 -2.7596 -2.0779 H 0 0 0 0 0 0 -2.0854 -2.6754 -3.4886 C 0 0 0 0 0 0 -3.0640 -1.9228 -4.1749 C 0 0 0 0 0 0 -3.9800 -2.5625 -5.0323 C 0 0 0 0 0 0 -3.9241 -3.9585 -5.2068 C 0 0 0 0 0 0 -2.9523 -4.7141 -4.5233 C 0 0 0 0 0 0 -2.0355 -4.0745 -3.6661 C 0 0 0 0 0 0 -1.8235 -1.2432 -1.5273 N 0 0 2 0 0 0 -1.2813 -1.2756 0.0998 S 0 0 0 0 0 0 -0.8766 -2.6557 0.4033 O 0 0 0 0 0 0 -2.3096 -0.5950 0.8968 O 0 0 0 0 0 0 0.1769 -0.2459 0.0565 C 0 0 0 0 0 0 1.4315 -0.7730 0.4125 C 0 0 0 0 0 0 2.5753 0.0475 0.3467 C 0 0 0 0 0 0 2.4681 1.3972 -0.0802 C 0 0 0 0 0 0 1.1952 1.9043 -0.4357 C 0 0 0 0 0 0 0.0526 1.0873 -0.3664 C 0 0 0 0 0 0 1.0234 3.5374 -0.9696 Cl 0 0 0 0 0 0 3.5431 2.2555 -0.1749 O 0 0 0 0 0 0 4.8253 1.7830 0.2111 C 0 0 0 0 0 0 -0.6985 -0.2351 -3.8074 H 0 0 0 0 0 0 0.6060 -0.6210 -2.6901 H 0 0 0 0 0 0 0.3619 -1.6026 -4.1218 H 0 0 0 0 0 0 -3.1129 -0.8508 -4.0460 H 0 0 0 0 0 0 -4.7263 -1.9824 -5.5558 H 0 0 0 0 0 0 -4.6275 -4.4500 -5.8635 H 0 0 0 0 0 0 -2.9114 -5.7859 -4.6546 H 0 0 0 0 0 0 -1.2978 -4.6660 -3.1428 H 0 0 0 0 0 0 -2.8183 -1.4629 -1.5537 H 0 0 0 0 0 0 1.5101 -1.8020 0.7338 H 0 0 0 0 0 0 3.5238 -0.3840 0.6272 H 0 0 0 0 0 0 -0.9190 1.4718 -0.6398 H 0 0 0 0 0 0 4.8399 1.4767 1.2579 H 0 0 0 0 0 0 5.1495 0.9510 -0.4154 H 0 0 0 0 0 0 5.5534 2.5857 0.0936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 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 30 1 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00581564 > 2_R_10_4_1_3 > -22.4828 > 8.05919e-05 > 1 > 2_R_10_4_1_3 > 10_R_11_2_31 > 2_R_10_4_1_3 > 10_R_11_2_31 > ZINC00581564-462 $$$$ ZINC00583201 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.9637 3.8098 -4.7677 C 0 0 0 0 0 0 2.9286 2.6861 -3.7520 C 0 0 0 0 0 0 3.5240 1.4450 -4.0448 C 0 0 0 0 0 0 3.4939 0.4019 -3.0994 C 0 0 0 0 0 0 2.8700 0.5791 -1.8367 C 0 0 0 0 0 0 2.2755 1.8365 -1.5516 C 0 0 0 0 0 0 2.3064 2.8774 -2.5031 C 0 0 0 0 0 0 1.4628 2.1833 0.0246 S 0 0 0 0 0 0 1.1827 3.6237 0.1159 O 0 0 0 0 0 0 2.1777 1.5030 1.1142 O 0 0 0 0 0 0 -0.0642 1.4208 -0.1323 N 0 0 1 0 0 0 -0.1427 -0.0342 -0.0909 C 0 0 0 0 0 0 -1.5260 -0.4949 0.3204 C 0 0 0 0 0 0 -1.7523 -1.0039 1.6166 C 0 0 0 0 0 0 -3.0440 -1.4198 1.9963 C 0 0 0 0 0 0 -4.1128 -1.3239 1.0845 C 0 0 0 0 0 0 -3.8909 -0.8090 -0.2072 C 0 0 0 0 0 0 -2.5999 -0.3928 -0.5884 C 0 0 0 0 0 0 -5.6931 -1.8335 1.5504 Cl 0 0 0 0 0 0 2.8033 -0.4254 -0.8927 O 0 0 0 0 0 0 3.5907 -1.5921 -1.0807 C 0 0 0 0 0 0 3.8707 4.4020 -4.6432 H 0 0 0 0 0 0 2.9466 3.4174 -5.7850 H 0 0 0 0 0 0 2.1045 4.4710 -4.6492 H 0 0 0 0 0 0 4.0070 1.2856 -4.9987 H 0 0 0 0 0 0 3.9566 -0.5333 -3.3740 H 0 0 0 0 0 0 1.8492 3.8265 -2.2631 H 0 0 0 0 0 0 -0.7464 1.8633 0.4794 H 0 0 0 0 0 0 0.1120 -0.4415 -1.0698 H 0 0 0 0 0 0 0.5934 -0.4241 0.6143 H 0 0 0 0 0 0 -0.9389 -1.0751 2.3249 H 0 0 0 0 0 0 -3.2178 -1.8108 2.9881 H 0 0 0 0 0 0 -4.7133 -0.7320 -0.9032 H 0 0 0 0 0 0 -2.4347 0.0084 -1.5782 H 0 0 0 0 0 0 3.5127 -2.2224 -0.1949 H 0 0 0 0 0 0 3.2394 -2.1768 -1.9317 H 0 0 0 0 0 0 4.6449 -1.3472 -1.2179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 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 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00583201 > 7.63018 > 6.88586e-05 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC00583201-463 $$$$ ZINC00583203 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4518 4.1755 -0.0317 C 0 0 0 0 0 0 -1.2367 3.2707 -0.0501 C 0 0 0 0 0 0 -1.3922 1.8721 -0.0421 C 0 0 0 0 0 0 -0.2627 1.0315 -0.0609 C 0 0 0 0 0 0 1.0496 1.5723 -0.0914 C 0 0 0 0 0 0 1.1934 2.9848 -0.1031 C 0 0 0 0 0 0 0.0586 3.8224 -0.0820 C 0 0 0 0 0 0 2.8112 3.7890 -0.1464 S 0 0 0 0 0 0 3.7314 3.0155 -0.9926 O 0 0 0 0 0 0 2.6305 5.2286 -0.3842 O 0 0 0 0 0 0 3.3733 3.6521 1.4665 N 0 0 1 0 0 0 3.8110 2.3514 1.9722 C 0 0 0 0 0 0 4.8470 2.4856 3.0781 C 0 0 0 0 0 0 6.0340 3.2019 2.8066 C 0 0 0 0 0 0 7.0235 3.3503 3.7970 C 0 0 0 0 0 0 6.8349 2.7784 5.0687 C 0 0 0 0 0 0 5.6589 2.0555 5.3449 C 0 0 0 0 0 0 4.6649 1.9026 4.3578 C 0 0 0 0 0 0 3.2472 0.9965 4.7548 Cl 0 0 0 0 0 0 2.1819 0.7830 -0.0958 O 0 0 0 0 0 0 2.0359 -0.6268 -0.1804 C 0 0 0 0 0 0 -2.7865 4.3778 -1.0495 H 0 0 0 0 0 0 -3.2744 3.7135 0.5152 H 0 0 0 0 0 0 -2.2230 5.1274 0.4490 H 0 0 0 0 0 0 -2.3808 1.4352 -0.0202 H 0 0 0 0 0 0 -0.4351 -0.0335 -0.0481 H 0 0 0 0 0 0 0.1927 4.8943 -0.0915 H 0 0 0 0 0 0 4.0101 4.4108 1.6963 H 0 0 0 0 0 0 2.9354 1.7831 2.2806 H 0 0 0 0 0 0 4.2737 1.7831 1.1640 H 0 0 0 0 0 0 6.1922 3.6350 1.8286 H 0 0 0 0 0 0 7.9284 3.9003 3.5796 H 0 0 0 0 0 0 7.5926 2.8901 5.8308 H 0 0 0 0 0 0 5.5163 1.6128 6.3198 H 0 0 0 0 0 0 1.5262 -1.0282 0.6964 H 0 0 0 0 0 0 1.4962 -0.9202 -1.0819 H 0 0 0 0 0 0 3.0233 -1.0862 -0.2249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 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 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 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 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00583203 > 13.2878 > 0.000148318 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC00583203-464 $$$$ ZINC00583223 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7486 -0.3406 -0.4906 C 0 0 0 0 0 0 2.4207 0.3110 -0.1627 C 0 0 0 0 0 0 2.3720 1.6482 0.2755 C 0 0 0 0 0 0 1.1374 2.2518 0.5852 C 0 0 0 0 0 0 -0.0777 1.5289 0.4601 C 0 0 0 0 0 0 -0.0137 0.1869 0.0081 C 0 0 0 0 0 0 1.2229 -0.4171 -0.2977 C 0 0 0 0 0 0 -1.5024 -0.8125 -0.1621 S 0 0 0 0 0 0 -2.5095 -0.0877 -0.9502 O 0 0 0 0 0 0 -1.1405 -2.2005 -0.4891 O 0 0 0 0 0 0 -2.1462 -0.8677 1.4352 N 0 0 0 0 0 0 -1.4881 -1.0540 2.5940 C 0 0 0 0 0 0 -0.3773 -1.9239 2.6670 C 0 0 0 0 0 0 0.3148 -2.0978 3.8797 C 0 0 0 0 0 0 -0.1052 -1.4109 5.0327 C 0 0 0 0 0 0 -1.2179 -0.5509 4.9724 C 0 0 0 0 0 0 -1.9130 -0.3680 3.7579 C 0 0 0 0 0 0 -3.1043 0.5744 3.7172 C 0 0 0 0 0 0 1.6803 -3.1491 3.9521 Cl 0 0 0 0 0 0 -1.3107 2.0647 0.7762 O 0 0 0 0 0 0 -1.3848 3.4375 1.1304 C 0 0 0 0 0 0 3.9726 -0.2275 -1.5517 H 0 0 0 0 0 0 4.5593 0.1113 0.0818 H 0 0 0 0 0 0 3.7271 -1.4057 -0.2564 H 0 0 0 0 0 0 3.2842 2.2188 0.3805 H 0 0 0 0 0 0 1.1536 3.2755 0.9254 H 0 0 0 0 0 0 1.2417 -1.4435 -0.6346 H 0 0 0 0 0 0 -2.9713 -0.2962 1.4984 H 0 0 0 0 0 0 -0.0456 -2.4712 1.7971 H 0 0 0 0 0 0 0.4265 -1.5473 5.9632 H 0 0 0 0 0 0 -1.5320 -0.0311 5.8658 H 0 0 0 0 0 0 -4.0080 0.0329 3.4357 H 0 0 0 0 0 0 -3.2806 1.0377 4.6881 H 0 0 0 0 0 0 -2.9352 1.3714 2.9923 H 0 0 0 0 0 0 -2.4278 3.7097 1.2918 H 0 0 0 0 0 0 -0.8454 3.6393 2.0568 H 0 0 0 0 0 0 -0.9972 4.0775 0.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00583223 > 7.81722 > 8.9141e-05 > 1 > ZINC00583223-465 $$$$ ZINC00583225 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7854 -0.2442 -0.4701 C 0 0 0 0 0 0 2.4374 0.3588 -0.1317 C 0 0 0 0 0 0 2.3499 1.6817 0.3424 C 0 0 0 0 0 0 1.0975 2.2443 0.6574 C 0 0 0 0 0 0 -0.0973 1.4940 0.5014 C 0 0 0 0 0 0 0.0057 0.1661 0.0155 C 0 0 0 0 0 0 1.2603 -0.3970 -0.2949 C 0 0 0 0 0 0 -1.4548 -0.8658 -0.2002 S 0 0 0 0 0 0 -2.4542 -0.1583 -1.0133 O 0 0 0 0 0 0 -1.0523 -2.2433 -0.5250 O 0 0 0 0 0 0 -2.1438 -0.9438 1.3770 N 0 0 0 0 0 0 -1.5018 -1.0892 2.5500 C 0 0 0 0 0 0 -0.4712 -2.0468 2.6696 C 0 0 0 0 0 0 0.2130 -2.2134 3.8865 C 0 0 0 0 0 0 -0.1337 -1.4253 4.9977 C 0 0 0 0 0 0 -1.1629 -0.4712 4.8950 C 0 0 0 0 0 0 -1.8539 -0.2924 3.6714 C 0 0 0 0 0 0 -2.9574 0.7574 3.5885 C 0 0 0 0 0 0 -1.5603 0.4700 6.2895 Cl 0 0 0 0 0 0 -1.3472 1.9909 0.8148 O 0 0 0 0 0 0 -1.4523 3.3315 1.2707 C 0 0 0 0 0 0 4.0524 -0.0150 -1.5022 H 0 0 0 0 0 0 4.5643 0.1517 0.1823 H 0 0 0 0 0 0 3.7697 -1.3285 -0.3534 H 0 0 0 0 0 0 3.2457 2.2734 0.4689 H 0 0 0 0 0 0 1.0840 3.2594 1.0227 H 0 0 0 0 0 0 1.3075 -1.4126 -0.6605 H 0 0 0 0 0 0 -2.9692 -0.3705 1.4128 H 0 0 0 0 0 0 -0.2031 -2.6724 1.8297 H 0 0 0 0 0 0 0.9979 -2.9509 3.9678 H 0 0 0 0 0 0 0.3870 -1.5544 5.9354 H 0 0 0 0 0 0 -3.8286 0.4249 4.1532 H 0 0 0 0 0 0 -2.6150 1.6997 4.0163 H 0 0 0 0 0 0 -3.2770 0.9762 2.5712 H 0 0 0 0 0 0 -1.0785 4.0374 0.5277 H 0 0 0 0 0 0 -2.5013 3.5675 1.4493 H 0 0 0 0 0 0 -0.9188 3.4753 2.2112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00583225 > 10.2102 > 0.000169724 > 1 > ZINC00583225-466 $$$$ ZINC00583254 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.5485 3.9396 -4.7083 C 0 0 0 0 0 0 -1.1442 3.0335 -3.6504 C 0 0 0 0 0 0 -2.4804 2.6020 -3.7553 C 0 0 0 0 0 0 -3.0361 1.7587 -2.7730 C 0 0 0 0 0 0 -2.2634 1.3262 -1.6637 C 0 0 0 0 0 0 -0.9174 1.7624 -1.5758 C 0 0 0 0 0 0 -0.3639 2.6097 -2.5571 C 0 0 0 0 0 0 0.1344 1.2739 -0.1978 S 0 0 0 0 0 0 0.1640 -0.1914 -0.0858 O 0 0 0 0 0 0 1.3798 2.0571 -0.2165 O 0 0 0 0 0 0 -0.7288 1.8078 1.1955 N 0 0 0 0 0 0 -1.3520 2.9846 1.3824 C 0 0 0 0 0 0 -0.8056 4.1909 0.8947 C 0 0 0 0 0 0 -1.4846 5.4086 1.0893 C 0 0 0 0 0 0 -2.7166 5.4353 1.7754 C 0 0 0 0 0 0 -3.2627 4.2300 2.2713 C 0 0 0 0 0 0 -2.5784 3.0142 2.0776 C 0 0 0 0 0 0 -4.7714 4.2199 3.1134 Cl 0 0 0 0 0 0 -3.4399 6.7537 1.9777 C 0 0 0 0 0 0 -2.7650 0.5168 -0.6633 O 0 0 0 0 0 0 -4.1073 0.0645 -0.7615 C 0 0 0 0 0 0 -0.1377 3.3457 -5.5253 H 0 0 0 0 0 0 -1.3045 4.6104 -5.1176 H 0 0 0 0 0 0 0.2532 4.5517 -4.2934 H 0 0 0 0 0 0 -3.0887 2.9173 -4.5914 H 0 0 0 0 0 0 -4.0656 1.4601 -2.8956 H 0 0 0 0 0 0 0.6644 2.9270 -2.4615 H 0 0 0 0 0 0 -1.1399 1.0175 1.6645 H 0 0 0 0 0 0 0.1421 4.1963 0.3750 H 0 0 0 0 0 0 -1.0494 6.3216 0.7099 H 0 0 0 0 0 0 -3.0146 2.1033 2.4598 H 0 0 0 0 0 0 -3.5681 6.9557 3.0416 H 0 0 0 0 0 0 -2.8881 7.5857 1.5400 H 0 0 0 0 0 0 -4.4261 6.7202 1.5136 H 0 0 0 0 0 0 -4.3348 -0.5711 0.0942 H 0 0 0 0 0 0 -4.8110 0.8979 -0.7480 H 0 0 0 0 0 0 -4.2639 -0.5298 -1.6628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00583254 > 12.5713 > 0.000146408 > 1 > ZINC00583254-467 $$$$ ZINC00587144 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.2031 7.9927 -1.1398 C 0 0 0 0 0 0 -5.6934 7.0162 -0.1128 C 0 0 0 0 0 0 -6.3295 6.8271 1.0896 C 0 0 0 0 0 0 -5.5531 5.5962 2.0380 S 0 0 0 0 0 0 -4.3331 5.3198 0.8132 C 0 0 0 0 0 0 -4.5297 6.1750 -0.2563 C 0 0 0 0 0 0 -3.6184 6.1692 -1.4473 C 0 0 0 0 0 0 -3.1472 5.1463 -1.9320 O 0 0 0 0 0 0 -3.2646 7.3632 -1.9052 N 0 0 0 0 0 0 -3.3370 4.3971 0.9203 N 0 0 0 0 0 0 -3.0074 3.5744 1.9301 C 0 0 0 0 0 0 -3.5994 3.4968 3.0051 O 0 0 0 0 0 0 -1.7962 2.6751 1.6741 C 0 0 0 0 0 0 -1.0114 3.2333 0.6228 O 0 0 0 0 0 0 0.1471 2.5899 0.2453 C 0 0 0 0 0 0 0.5744 1.3511 0.7871 C 0 0 0 0 0 0 1.7714 0.7536 0.3455 C 0 0 0 0 0 0 2.5545 1.3832 -0.6395 C 0 0 0 0 0 0 2.1385 2.6132 -1.1822 C 0 0 0 0 0 0 0.9427 3.2133 -0.7427 C 0 0 0 0 0 0 0.4607 4.7277 -1.4208 Cl 0 0 0 0 0 0 -7.5467 7.5165 1.6142 C 0 0 0 0 0 0 -7.2756 8.1605 -1.0415 H 0 0 0 0 0 0 -5.7130 8.9612 -1.0433 H 0 0 0 0 0 0 -6.0432 7.6315 -2.1560 H 0 0 0 0 0 0 -3.5999 8.1903 -1.4414 H 0 0 0 0 0 0 -2.6046 7.3993 -2.6648 H 0 0 0 0 0 0 -2.7308 4.3096 0.1114 H 0 0 0 0 0 0 -2.1562 1.6814 1.4045 H 0 0 0 0 0 0 -1.2116 2.5981 2.5922 H 0 0 0 0 0 0 0.0009 0.8364 1.5425 H 0 0 0 0 0 0 2.0883 -0.1912 0.7640 H 0 0 0 0 0 0 3.4725 0.9248 -0.9787 H 0 0 0 0 0 0 2.7356 3.1018 -1.9378 H 0 0 0 0 0 0 -8.4327 7.2168 1.0544 H 0 0 0 0 0 0 -7.7169 7.2707 2.6629 H 0 0 0 0 0 0 -7.4451 8.5993 1.5402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00587144 > -0.907038 > 9.79224e-05 > 1 > ZINC00587144-468 $$$$ ZINC00587907 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.5373 -3.2386 3.8881 C 0 0 0 0 0 0 4.0196 -3.2288 3.6401 C 0 0 0 0 0 0 3.4422 -4.6436 3.7859 C 0 0 0 0 0 0 3.2653 -2.2408 4.5617 C 0 0 0 0 0 0 3.7121 -0.8428 4.4038 N 0 0 0 0 0 0 3.2506 -0.1148 3.3512 C 0 0 0 0 0 0 3.6283 1.1722 3.1163 C 0 0 0 0 0 0 3.0386 1.7562 1.9576 C 0 0 0 0 0 0 2.1927 0.8987 1.3012 C 0 0 0 0 0 0 2.1190 -0.6455 2.1242 S 0 0 0 0 0 0 1.4275 1.1806 0.0429 C 0 0 1 0 0 0 1.0333 2.1953 0.1180 H 0 0 0 0 0 0 2.2984 1.1059 -1.1733 C 0 0 0 0 0 0 2.2806 1.9526 -2.2529 C 0 0 0 0 0 0 3.2333 1.6098 -3.2574 C 0 0 0 0 0 0 3.9669 0.4987 -2.9354 C 0 0 0 0 0 0 3.4959 -0.1522 -1.3898 S 0 0 0 0 0 0 0.3030 0.3477 -0.0998 O 0 0 0 0 0 0 4.5824 1.8016 4.0591 C 0 0 0 0 0 0 4.9616 2.9611 3.8782 O 0 0 0 0 0 0 4.9826 1.0197 5.1031 N 0 0 0 0 0 0 4.5744 -0.2769 5.3079 C 0 0 0 0 0 0 4.9828 -0.9168 6.2807 O 0 0 0 0 0 0 5.9239 1.5858 6.0913 C 0 0 0 0 0 0 6.0343 -3.9817 3.2639 H 0 0 0 0 0 0 5.9896 -2.2747 3.6563 H 0 0 0 0 0 0 5.7669 -3.4721 4.9287 H 0 0 0 0 0 0 3.8635 -2.9273 2.6039 H 0 0 0 0 0 0 2.3754 -4.6596 3.5601 H 0 0 0 0 0 0 3.9296 -5.3419 3.1047 H 0 0 0 0 0 0 3.5729 -5.0235 4.7998 H 0 0 0 0 0 0 3.3570 -2.5747 5.5972 H 0 0 0 0 0 0 2.1935 -2.2967 4.3681 H 0 0 0 0 0 0 3.2600 2.7686 1.6506 H 0 0 0 0 0 0 1.6169 2.7992 -2.3548 H 0 0 0 0 0 0 3.3421 2.1817 -4.1681 H 0 0 0 0 0 0 4.7487 0.0199 -3.5082 H 0 0 0 0 0 0 0.6211 -0.5278 -0.2563 H 0 0 0 0 0 0 6.2211 2.6180 5.9021 H 0 0 0 0 0 0 5.4832 1.5647 7.0894 H 0 0 0 0 0 0 6.8408 0.9949 6.1213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 18 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00587907 > 11_R_18_9_13_12 > 4.95317 > 9.17633e-05 > 1 > 11_R_18_9_13_12 > 11_R_18_9_13_12 > ZINC00587907-469 $$$$ ZINC00590227 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.0122 6.1602 -3.3993 C 0 0 0 0 0 0 0.8045 5.8107 -2.0423 O 0 0 0 0 0 0 -0.1482 4.9205 -1.7408 C 0 0 0 0 0 0 -0.8947 4.3795 -2.5597 O 0 0 0 0 0 0 -0.2176 4.6502 -0.2315 C 0 0 0 0 0 0 -1.2849 3.6193 0.0396 C 0 0 0 0 0 0 -2.6723 3.8961 0.3027 C 0 0 0 0 0 0 -3.4462 5.0766 0.4008 C 0 0 0 0 0 0 -4.8284 5.0218 0.6780 C 0 0 0 0 0 0 -5.4678 3.7813 0.8611 C 0 0 0 0 0 0 -4.7263 2.5907 0.7671 C 0 0 0 0 0 0 -3.3500 2.6568 0.4911 C 0 0 0 0 0 0 -2.3858 1.6852 0.3407 N 0 0 0 0 0 0 -2.5266 0.6856 0.3847 H 0 0 0 0 0 0 -1.1420 2.2478 0.0781 C 0 0 0 0 0 0 0.0404 1.3933 -0.1421 C 0 0 0 0 0 0 1.0672 1.8570 -0.6347 O 0 0 0 0 0 0 -0.0543 -0.0484 0.2199 C 0 0 0 0 0 0 0.4221 -1.0235 -0.6983 C 0 0 0 0 0 0 0.3615 -2.4026 -0.3914 C 0 0 0 0 0 0 -0.1734 -2.7723 0.8522 C 0 0 0 0 0 0 -0.6215 -1.8315 1.7553 C 0 0 0 0 0 0 -0.5713 -0.4571 1.4771 C 0 0 0 0 0 0 -1.0782 -2.4528 2.8711 O 0 0 0 0 0 0 -0.8958 -3.8279 2.6466 C 0 0 0 0 0 0 -0.3350 -4.0147 1.3723 O 0 0 0 0 0 0 -7.1567 3.7204 1.1997 Cl 0 0 0 0 0 0 1.2862 5.2835 -3.9879 H 0 0 0 0 0 0 0.1115 6.6001 -3.8296 H 0 0 0 0 0 0 1.8188 6.8888 -3.4769 H 0 0 0 0 0 0 -0.4385 5.5845 0.2837 H 0 0 0 0 0 0 0.7592 4.3155 0.1165 H 0 0 0 0 0 0 -2.9690 6.0334 0.2552 H 0 0 0 0 0 0 -5.4049 5.9334 0.7478 H 0 0 0 0 0 0 -5.2195 1.6414 0.9051 H 0 0 0 0 0 0 0.8373 -0.7092 -1.6465 H 0 0 0 0 0 0 0.7180 -3.1494 -1.0857 H 0 0 0 0 0 0 -0.9112 0.2600 2.2110 H 0 0 0 0 0 0 -0.2255 -4.2364 3.4040 H 0 0 0 0 0 0 -1.8571 -4.3403 2.7028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 15 2 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 35 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 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00590227 > 21.2799 > 6.72776e-05 > 1 > ZINC00590227-470 $$$$ ZINC00591166 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.7355 7.8854 4.1554 C 0 0 0 0 0 0 -3.3674 6.7736 3.1916 C 0 0 0 0 0 0 -2.2108 6.0003 3.4197 C 0 0 0 0 0 0 -1.8596 4.9663 2.5313 C 0 0 0 0 0 0 -2.6564 4.6957 1.3950 C 0 0 0 0 0 0 -3.8211 5.4613 1.1817 C 0 0 0 0 0 0 -4.1760 6.4976 2.0672 C 0 0 0 0 0 0 -5.9516 7.6308 1.6721 I 0 0 0 0 0 0 -2.3673 3.7067 0.5198 N 0 0 0 0 0 0 -1.1677 3.0291 0.3312 C 0 0 0 0 0 0 -1.1518 1.7143 0.0023 C 0 0 0 0 0 0 0.1011 0.9939 -0.2208 C 0 0 0 0 0 0 0.1475 -0.1996 -0.5276 O 0 0 0 0 0 0 1.2707 1.7759 -0.0714 N 0 0 0 0 0 0 1.2559 3.1492 0.2391 C 0 0 0 0 0 0 2.2651 3.8430 0.3428 O 0 0 0 0 0 0 0.0106 3.7350 0.4333 N 0 0 0 0 0 0 0.0209 4.7247 0.6268 H 0 0 0 0 0 0 2.5541 1.1410 -0.2980 C 0 0 0 0 0 0 2.9505 1.1256 -1.7631 C 0 0 0 0 0 0 4.0566 1.7057 -2.2521 C 0 0 0 0 0 0 -4.7139 7.6959 4.5979 H 0 0 0 0 0 0 -3.0105 7.9705 4.9650 H 0 0 0 0 0 0 -3.7724 8.8427 3.6347 H 0 0 0 0 0 0 -1.5883 6.1900 4.2822 H 0 0 0 0 0 0 -0.9825 4.3751 2.7507 H 0 0 0 0 0 0 -4.4530 5.2711 0.3270 H 0 0 0 0 0 0 -3.1703 3.3349 0.0298 H 0 0 0 0 0 0 -2.0768 1.1660 -0.0954 H 0 0 0 0 0 0 3.2986 1.6487 0.3178 H 0 0 0 0 0 0 2.4920 0.1245 0.0945 H 0 0 0 0 0 0 2.2830 0.6019 -2.4333 H 0 0 0 0 0 0 4.2912 1.6596 -3.3054 H 0 0 0 0 0 0 4.7416 2.2371 -1.6070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00591166 > 2.50138 > 9.78435e-05 > 1 > ZINC00591166-471 $$$$ ZINC00596883 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.0148 3.1105 -0.8443 C 0 0 0 0 0 0 3.2455 2.1929 -0.6914 C 0 0 2 0 0 0 4.0076 2.5751 -1.3732 H 0 0 0 0 0 0 2.8851 0.7885 -1.1624 C 0 0 0 0 0 0 1.9904 -0.0085 -0.4152 C 0 0 0 0 0 0 1.6791 -1.3149 -0.8399 C 0 0 0 0 0 0 2.2614 -1.8290 -2.0148 C 0 0 0 0 0 0 3.1544 -1.0380 -2.7621 C 0 0 0 0 0 0 3.4651 0.2675 -2.3378 C 0 0 0 0 0 0 3.9948 -1.7780 -4.4418 Br 0 0 0 0 0 0 3.8715 2.1908 0.6441 N 0 0 0 0 0 0 4.9004 1.3317 0.8359 C 0 0 0 0 0 0 4.8492 0.2635 1.7487 C 0 0 0 0 0 0 3.9409 -0.3178 2.6916 C 0 0 0 0 0 0 4.4684 -1.3644 3.2860 N 0 0 0 0 0 0 5.7116 -1.4926 2.7471 N 0 0 0 0 0 0 6.3341 -2.2339 3.0317 H 0 0 0 0 0 0 6.0060 -0.5330 1.8003 C 0 0 0 0 0 0 7.1396 -0.3776 1.0812 N 0 0 0 0 0 0 7.0354 0.6653 0.2621 C 0 0 0 0 0 0 6.0157 1.5043 0.1010 N 0 0 0 0 0 0 3.7262 3.3786 1.5003 C 0 0 0 0 0 0 4.6533 4.5398 1.1229 C 0 0 0 0 0 0 4.6907 5.4417 2.3649 C 0 0 0 0 0 0 4.1419 4.6028 3.5311 C 0 0 0 0 0 0 4.0111 3.1760 2.9944 C 0 0 0 0 0 0 1.2131 2.8292 -0.1611 H 0 0 0 0 0 0 2.2579 4.1593 -0.6778 H 0 0 0 0 0 0 1.6162 3.0445 -1.8572 H 0 0 0 0 0 0 1.5524 0.3833 0.4917 H 0 0 0 0 0 0 0.9981 -1.9238 -0.2630 H 0 0 0 0 0 0 2.0287 -2.8308 -2.3443 H 0 0 0 0 0 0 4.1601 0.8609 -2.9134 H 0 0 0 0 0 0 2.9384 -0.0009 2.9409 H 0 0 0 0 0 0 7.8994 0.8603 -0.3558 H 0 0 0 0 0 0 2.6968 3.7309 1.4569 H 0 0 0 0 0 0 5.6596 4.1705 0.9193 H 0 0 0 0 0 0 4.3191 5.0728 0.2326 H 0 0 0 0 0 0 4.0764 6.3310 2.2184 H 0 0 0 0 0 0 5.7088 5.7803 2.5617 H 0 0 0 0 0 0 3.1592 4.9779 3.8207 H 0 0 0 0 0 0 4.7813 4.6504 4.4135 H 0 0 0 0 0 0 3.2299 2.6089 3.5014 H 0 0 0 0 0 0 4.9591 2.6619 3.1566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 22 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 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00596883 > 2_R_11_4_1_3 > -71.3327 > 9.93953e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC00596883-472 $$$$ ZINC00609495 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.7985 -1.1133 -1.4421 C 0 0 0 0 0 0 -6.2540 -0.3368 -0.2543 C 0 0 0 0 0 0 -6.9944 -0.1239 0.8506 C 0 0 0 0 0 0 -6.4841 0.6282 2.0196 C 0 0 0 0 0 0 -7.1697 0.8226 3.0200 O 0 0 0 0 0 0 -5.2035 1.0986 1.9209 O 0 0 0 0 0 0 -4.4112 0.9007 0.8107 C 0 0 0 0 0 0 -4.8822 0.1911 -0.3169 C 0 0 0 0 0 0 -4.0385 0.0250 -1.4375 C 0 0 0 0 0 0 -2.7344 0.5551 -1.4297 C 0 0 0 0 0 0 -2.2510 1.2404 -0.2926 C 0 0 0 0 0 0 -3.1040 1.4279 0.8141 C 0 0 0 0 0 0 -0.9598 1.8325 -0.2578 N 0 0 0 0 0 0 0.2592 1.2920 -0.5318 C 0 0 0 0 0 0 0.5182 -0.3231 -0.9024 S 0 0 0 0 0 0 1.2481 2.2363 -0.3750 N 0 0 0 0 0 0 2.6844 1.9137 -0.3906 C 0 0 0 0 0 0 3.2651 1.9937 -1.7900 C 0 0 0 0 0 0 4.2766 2.8008 -2.1427 C 0 0 0 0 0 0 0.9938 3.6850 -0.2584 C 0 0 0 0 0 0 0.8493 4.1147 1.1902 C 0 0 0 0 0 0 1.5579 5.1048 1.7519 C 0 0 0 0 0 0 -6.8038 -0.4910 -2.3374 H 0 0 0 0 0 0 -6.1878 -1.9962 -1.6343 H 0 0 0 0 0 0 -7.8209 -1.4486 -1.2639 H 0 0 0 0 0 0 -8.0029 -0.5030 0.9192 H 0 0 0 0 0 0 -4.3768 -0.5071 -2.3137 H 0 0 0 0 0 0 -2.1078 0.4251 -2.3010 H 0 0 0 0 0 0 -2.7596 1.9680 1.6839 H 0 0 0 0 0 0 -0.9135 2.7704 0.1073 H 0 0 0 0 0 0 3.2176 2.6072 0.2612 H 0 0 0 0 0 0 2.8807 0.9246 0.0251 H 0 0 0 0 0 0 2.8237 1.3413 -2.5313 H 0 0 0 0 0 0 4.6520 2.8102 -3.1557 H 0 0 0 0 0 0 4.7445 3.4617 -1.4278 H 0 0 0 0 0 0 1.8225 4.2335 -0.7096 H 0 0 0 0 0 0 0.1156 3.9918 -0.8285 H 0 0 0 0 0 0 0.1258 3.5858 1.7946 H 0 0 0 0 0 0 2.2918 5.6625 1.1876 H 0 0 0 0 0 0 1.4161 5.3731 2.7891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00609495 > 28.1004 > 6.40923e-05 > 1 > ZINC00609495-473 $$$$ ZINC00609573 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -11.2082 -2.0151 0.2683 C 0 0 0 0 0 0 -10.1499 -2.6929 -0.3924 O 0 0 0 0 0 0 -8.8940 -2.1281 -0.3581 C 0 0 0 0 0 0 -7.8610 -2.8306 -1.0083 C 0 0 0 0 0 0 -6.5453 -2.3284 -1.0249 C 0 0 0 0 0 0 -6.2393 -1.1020 -0.3984 C 0 0 0 0 0 0 -7.2693 -0.4005 0.2710 C 0 0 0 0 0 0 -8.5851 -0.9052 0.2875 C 0 0 0 0 0 0 -4.8280 -0.5867 -0.4159 C 0 0 0 0 0 0 -3.8793 -1.3673 -0.4191 O 0 0 0 0 0 0 -4.7280 0.7487 -0.4950 N 0 0 0 0 0 0 -3.5788 1.5850 -0.4765 C 0 0 0 0 0 0 -2.2650 1.1296 -0.7472 C 0 0 0 0 0 0 -1.1682 2.0221 -0.7240 C 0 0 0 0 0 0 -1.4000 3.3870 -0.4299 C 0 0 0 0 0 0 -2.7047 3.8474 -0.1716 C 0 0 0 0 0 0 -3.7900 2.9533 -0.1980 C 0 0 0 0 0 0 -5.3828 3.5493 0.1181 Cl 0 0 0 0 0 0 0.2003 1.5014 -1.0139 C 0 0 0 0 0 0 0.4376 0.3282 -1.3023 O 0 0 0 0 0 0 1.1519 2.4488 -0.9295 O 0 0 0 0 0 0 2.5018 2.0966 -1.1778 C 0 0 0 0 0 0 -11.3781 -1.0268 -0.1609 H 0 0 0 0 0 0 -12.1289 -2.5870 0.1526 H 0 0 0 0 0 0 -11.0132 -1.9177 1.3371 H 0 0 0 0 0 0 -8.0813 -3.7686 -1.4966 H 0 0 0 0 0 0 -5.7654 -2.8880 -1.5229 H 0 0 0 0 0 0 -7.0614 0.5238 0.7905 H 0 0 0 0 0 0 -9.3401 -0.3374 0.8089 H 0 0 0 0 0 0 -5.6094 1.2379 -0.4869 H 0 0 0 0 0 0 -2.0764 0.0924 -0.9844 H 0 0 0 0 0 0 -0.5843 4.0955 -0.4041 H 0 0 0 0 0 0 -2.8753 4.8914 0.0470 H 0 0 0 0 0 0 3.1412 2.9723 -1.0684 H 0 0 0 0 0 0 2.8407 1.3362 -0.4729 H 0 0 0 0 0 0 2.6224 1.7101 -2.1907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00609573 > 2.26892 > 8.33894e-05 > 1 > ZINC00609573-474 $$$$ ZINC00611671 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.1746 -2.5929 3.3788 C 0 0 0 0 0 0 2.3228 -1.8355 2.5382 O 0 0 0 0 0 0 2.8341 -0.8113 1.8346 C 0 0 0 0 0 0 4.0230 -0.4807 1.8589 O 0 0 0 0 0 0 1.8456 -0.1032 1.0096 C 0 0 0 0 0 0 1.9592 1.0581 0.2768 C 0 0 0 0 0 0 0.7801 1.3902 -0.4642 C 0 0 0 0 0 0 -0.2427 0.5069 -0.2385 C 0 0 0 0 0 0 0.2308 -0.7658 0.8568 S 0 0 0 0 0 0 3.1921 1.7725 0.2174 N 0 0 0 0 0 0 3.4444 3.1041 0.1070 C 0 0 0 0 0 0 2.3173 4.3413 0.0780 S 0 0 0 0 0 0 4.7933 3.2596 0.0293 N 0 0 0 0 0 0 5.5497 4.4621 -0.0055 C 0 0 0 0 0 0 6.5206 4.6119 -1.0300 C 0 0 0 0 0 0 7.3413 5.7614 -1.0868 C 0 0 0 0 0 0 7.1751 6.7348 -0.0897 C 0 0 0 0 0 0 6.2492 6.5854 0.9214 C 0 0 0 0 0 0 5.4215 5.4543 1.0013 C 0 0 0 0 0 0 6.3060 7.6579 1.7513 O 0 0 0 0 0 0 7.2909 8.5048 1.2175 C 0 0 0 0 0 0 7.8394 7.9068 0.0706 O 0 0 0 0 0 0 2.6043 -3.3780 3.8748 H 0 0 0 0 0 0 3.9723 -3.0627 2.8020 H 0 0 0 0 0 0 3.6247 -1.9614 4.1459 H 0 0 0 0 0 0 0.7109 2.2438 -1.1232 H 0 0 0 0 0 0 -1.2417 0.5250 -0.6501 H 0 0 0 0 0 0 3.9881 1.1950 0.4456 H 0 0 0 0 0 0 5.3334 2.4229 -0.1191 H 0 0 0 0 0 0 6.6334 3.8507 -1.7880 H 0 0 0 0 0 0 8.0743 5.8906 -1.8689 H 0 0 0 0 0 0 4.7089 5.3566 1.8072 H 0 0 0 0 0 0 8.0749 8.6674 1.9579 H 0 0 0 0 0 0 6.8419 9.4625 0.9510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00611671 > 29.3717 > 0.000193243 > 1 > ZINC00611671-475 $$$$ ZINC00612456 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.1666 -1.6758 -1.9495 C 0 0 0 0 0 0 6.7176 -1.1572 -1.9105 C 0 0 0 0 0 0 5.8158 -2.0398 -2.7958 C 0 0 0 0 0 0 6.1825 -1.0305 -0.4608 C 0 0 1 0 0 0 6.1931 -2.0242 -0.0120 H 0 0 0 0 0 0 6.9969 -0.0937 0.4021 C 0 0 0 0 0 0 7.0938 1.2162 0.1503 N 0 0 0 0 0 0 7.8879 1.7243 1.1516 N 0 0 0 0 0 0 8.1914 0.6834 1.9278 C 0 0 0 0 0 0 7.6688 -0.4856 1.5050 N 0 0 0 0 0 0 7.7780 -1.8126 2.0894 C 0 0 0 0 0 0 9.2190 0.8366 3.4093 S 0 0 0 0 0 0 4.7933 -0.5819 -0.4439 N 0 0 0 0 0 0 4.0416 -0.4567 0.6553 C 0 0 0 0 0 0 4.3532 -0.9448 1.7403 O 0 0 0 0 0 0 2.7297 0.2425 0.4567 C 0 0 0 0 0 0 1.5902 -0.1862 1.1716 C 0 0 0 0 0 0 0.3540 0.4682 1.0028 C 0 0 0 0 0 0 0.2521 1.5648 0.1257 C 0 0 0 0 0 0 1.3879 2.0120 -0.5761 C 0 0 0 0 0 0 2.6241 1.3570 -0.4085 C 0 0 0 0 0 0 8.2484 -2.6666 -1.5014 H 0 0 0 0 0 0 8.5326 -1.7444 -2.9745 H 0 0 0 0 0 0 8.8458 -1.0109 -1.4142 H 0 0 0 0 0 0 6.7253 -0.1578 -2.3500 H 0 0 0 0 0 0 4.8089 -1.6330 -2.8905 H 0 0 0 0 0 0 6.2190 -2.1239 -3.8056 H 0 0 0 0 0 0 5.7285 -3.0487 -2.3907 H 0 0 0 0 0 0 8.1470 -2.5160 1.3432 H 0 0 0 0 0 0 8.4649 -1.8153 2.9346 H 0 0 0 0 0 0 6.7972 -2.1376 2.4387 H 0 0 0 0 0 0 9.3251 2.1653 3.3232 H 0 0 0 0 0 0 4.4357 -0.1647 -1.2859 H 0 0 0 0 0 0 1.6670 -1.0221 1.8533 H 0 0 0 0 0 0 -0.5139 0.1317 1.5515 H 0 0 0 0 0 0 -0.6948 2.0700 0.0003 H 0 0 0 0 0 0 1.3129 2.8647 -1.2356 H 0 0 0 0 0 0 3.4922 1.7296 -0.9338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 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 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00612456 > 4_S_13_6_2_5 > -20.2516 > 7.2469e-05 > 1 > 4_S_13_6_2_5 > 4_S_13_6_2_5 > ZINC00612456-476 $$$$ ZINC00612475 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1588 9.1771 2.9743 C 0 0 0 0 0 0 1.1922 9.7509 1.9964 C 0 0 0 0 0 0 2.1775 8.7572 1.5895 N 0 0 0 0 0 0 2.1448 7.8659 0.5748 C 0 0 0 0 0 0 3.2581 7.1311 0.4691 N 0 0 0 0 0 0 4.0682 7.5393 1.5024 N 0 0 0 0 0 0 3.3814 8.4901 2.1361 C 0 0 0 0 0 0 4.0197 9.3537 3.5927 S 0 0 0 0 0 0 0.9850 7.7250 -0.3803 C 0 0 1 0 0 0 0.1108 8.2220 0.0407 H 0 0 0 0 0 0 1.2881 8.3460 -1.7506 C 0 0 0 0 0 0 0.6386 6.3131 -0.5207 N 0 0 0 0 0 0 0.2753 5.5100 0.4866 C 0 0 0 0 0 0 -0.0668 5.9298 1.5902 O 0 0 0 0 0 0 0.2174 4.0499 0.1496 C 0 0 0 0 0 0 1.1922 3.4595 -0.6879 C 0 0 0 0 0 0 1.1324 2.0841 -0.9861 C 0 0 0 0 0 0 0.1055 1.2883 -0.4440 C 0 0 0 0 0 0 -0.8603 1.8642 0.4060 C 0 0 0 0 0 0 -0.7968 3.2408 0.7058 C 0 0 0 0 0 0 -1.9539 1.0064 1.0074 C 0 0 0 0 0 0 -0.5447 9.9462 3.2938 H 0 0 0 0 0 0 -0.4188 8.3712 2.5218 H 0 0 0 0 0 0 0.6397 8.7772 3.8678 H 0 0 0 0 0 0 1.7098 10.5935 2.4557 H 0 0 0 0 0 0 0.7014 10.1529 1.1104 H 0 0 0 0 0 0 5.1272 8.6114 3.6740 H 0 0 0 0 0 0 0.4393 8.2497 -2.4279 H 0 0 0 0 0 0 1.5130 9.4083 -1.6507 H 0 0 0 0 0 0 2.1520 7.8714 -2.2180 H 0 0 0 0 0 0 0.8826 5.8572 -1.3833 H 0 0 0 0 0 0 2.0030 4.0509 -1.0893 H 0 0 0 0 0 0 1.8817 1.6362 -1.6227 H 0 0 0 0 0 0 0.0704 0.2329 -0.6731 H 0 0 0 0 0 0 -1.5274 3.6861 1.3672 H 0 0 0 0 0 0 -1.6306 0.6066 1.9688 H 0 0 0 0 0 0 -2.8622 1.5885 1.1655 H 0 0 0 0 0 0 -2.1998 0.1705 0.3519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00612475 > 9_R_12_4_11_10 > -20.6979 > 7.52349e-05 > 1 > 9_R_12_4_11_10 > 9_R_12_4_11_10 > ZINC00612475-477 $$$$ ZINC00612476 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.7006 10.8297 -1.2051 C 0 0 0 0 0 0 0.8000 9.4620 -1.8945 C 0 0 0 0 0 0 1.9705 8.7131 -1.4559 N 0 0 0 0 0 0 2.1516 7.9604 -0.3486 C 0 0 0 0 0 0 3.3568 7.3847 -0.2803 N 0 0 0 0 0 0 4.0248 7.7948 -1.4099 N 0 0 0 0 0 0 3.1629 8.5690 -2.0702 C 0 0 0 0 0 0 3.5719 9.3652 -3.6431 S 0 0 0 0 0 0 1.0984 7.7483 0.7111 C 0 0 2 0 0 0 0.1987 8.3022 0.4454 H 0 0 0 0 0 0 1.5532 8.2392 2.0930 C 0 0 0 0 0 0 0.7380 6.3343 0.7533 N 0 0 0 0 0 0 0.2775 5.6297 -0.2874 C 0 0 0 0 0 0 -0.1392 6.1522 -1.3198 O 0 0 0 0 0 0 0.2100 4.1465 -0.0756 C 0 0 0 0 0 0 1.2263 3.4677 0.6362 C 0 0 0 0 0 0 1.1546 2.0728 0.8183 C 0 0 0 0 0 0 0.0746 1.3456 0.2829 C 0 0 0 0 0 0 -0.9318 2.0102 -0.4466 C 0 0 0 0 0 0 -0.8589 3.4071 -0.6266 C 0 0 0 0 0 0 -2.0875 1.2286 -1.0358 C 0 0 0 0 0 0 -0.1779 11.3742 -1.5526 H 0 0 0 0 0 0 0.6218 10.7309 -0.1225 H 0 0 0 0 0 0 1.5758 11.4431 -1.4228 H 0 0 0 0 0 0 0.8411 9.5910 -2.9761 H 0 0 0 0 0 0 -0.0939 8.8663 -1.7085 H 0 0 0 0 0 0 4.7786 8.7996 -3.7330 H 0 0 0 0 0 0 1.7951 9.3021 2.0626 H 0 0 0 0 0 0 0.7738 8.0983 2.8419 H 0 0 0 0 0 0 2.4464 7.7108 2.4291 H 0 0 0 0 0 0 1.0326 5.8029 1.5549 H 0 0 0 0 0 0 2.0760 4.0067 1.0308 H 0 0 0 0 0 0 1.9339 1.5578 1.3613 H 0 0 0 0 0 0 0.0286 0.2754 0.4252 H 0 0 0 0 0 0 -1.6251 3.9218 -1.1901 H 0 0 0 0 0 0 -2.9141 1.1866 -0.3263 H 0 0 0 0 0 0 -2.4450 1.6969 -1.9535 H 0 0 0 0 0 0 -1.7866 0.2084 -1.2754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00612476 > 9_S_12_4_11_10 > -21.2165 > 7.03637e-05 > 1 > 9_S_12_4_11_10 > 9_S_12_4_11_10 > ZINC00612476-478 $$$$ ZINC00612817 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.3399 -3.1191 3.2741 C 0 0 0 0 0 0 3.5853 -1.8687 3.7496 C 0 0 0 0 0 0 4.5458 -0.7842 4.2595 C 0 0 0 0 0 0 2.6611 -1.3294 2.6664 C 0 0 0 0 0 0 1.2669 -1.2973 2.8773 C 0 0 0 0 0 0 0.4074 -0.7979 1.8804 C 0 0 0 0 0 0 0.9317 -0.3184 0.6607 C 0 0 0 0 0 0 2.3239 -0.3643 0.4435 C 0 0 0 0 0 0 3.1834 -0.8624 1.4413 C 0 0 0 0 0 0 0.1360 0.1763 -0.3034 N 0 0 0 0 0 0 -1.3528 1.0288 -0.1514 S 0 0 0 0 0 0 -1.5156 1.7241 -1.4352 O 0 0 0 0 0 0 -2.3395 0.0508 0.3290 O 0 0 0 0 0 0 -1.0125 2.2313 1.1271 C 0 0 0 0 0 0 -1.5569 2.0710 2.4144 C 0 0 0 0 0 0 -1.2605 3.0134 3.4190 C 0 0 0 0 0 0 -0.4162 4.1198 3.1395 C 0 0 0 0 0 0 0.1189 4.2610 1.8366 C 0 0 0 0 0 0 -0.1786 3.3221 0.8326 C 0 0 0 0 0 0 1.1534 5.5904 1.4564 Cl 0 0 0 0 0 0 -0.0796 5.0782 4.0722 O 0 0 0 0 0 0 -0.6099 4.9639 5.3843 C 0 0 0 0 0 0 4.9969 -2.8999 2.4322 H 0 0 0 0 0 0 4.9548 -3.5345 4.0728 H 0 0 0 0 0 0 3.6439 -3.8966 2.9574 H 0 0 0 0 0 0 2.9653 -2.1712 4.5951 H 0 0 0 0 0 0 5.1651 -1.1594 5.0746 H 0 0 0 0 0 0 5.2137 -0.4328 3.4728 H 0 0 0 0 0 0 3.9949 0.0784 4.6359 H 0 0 0 0 0 0 0.8456 -1.6612 3.8030 H 0 0 0 0 0 0 -0.6575 -0.8021 2.0605 H 0 0 0 0 0 0 2.7492 -0.0103 -0.4842 H 0 0 0 0 0 0 4.2482 -0.8844 1.2613 H 0 0 0 0 0 0 0.5512 0.2892 -1.2132 H 0 0 0 0 0 0 -2.1965 1.2254 2.6239 H 0 0 0 0 0 0 -1.6922 2.8630 4.3964 H 0 0 0 0 0 0 0.2309 3.4309 -0.1606 H 0 0 0 0 0 0 -0.2519 5.7969 5.9894 H 0 0 0 0 0 0 -1.6999 5.0057 5.3797 H 0 0 0 0 0 0 -0.2836 4.0422 5.8680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00612817 > -21.3777 > 8.75827e-05 > 1 > ZINC00612817-479 $$$$ ZINC00613650 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.4555 4.9619 1.3173 C 0 0 0 0 0 0 2.2526 5.3729 0.4847 C 0 0 0 0 0 0 1.7573 6.6899 0.5868 C 0 0 0 0 0 0 0.6418 7.0930 -0.1698 C 0 0 0 0 0 0 0.0139 6.1805 -1.0382 C 0 0 0 0 0 0 0.5038 4.8658 -1.1451 C 0 0 0 0 0 0 1.6170 4.4534 -0.3829 C 0 0 0 0 0 0 2.0896 3.2013 -0.5003 N 0 0 0 0 0 0 1.5124 1.9506 -0.3686 C 0 0 0 0 0 0 2.2264 0.8292 -0.3615 N 0 0 0 0 0 0 1.4476 -0.3252 -0.1995 C 0 0 0 0 0 0 0.1110 -0.0225 -0.0730 C 0 0 0 0 0 0 -0.2099 1.6877 -0.1524 S 0 0 0 0 0 0 2.0764 -1.6469 -0.1786 C 0 0 0 0 0 0 3.3969 -2.0172 -0.3336 C 0 0 0 0 0 0 3.5982 -3.3993 -0.2474 N 0 0 0 0 0 0 2.4700 -4.0758 -0.0346 C 0 0 0 0 0 0 1.0543 -3.0429 0.0768 S 0 0 0 0 0 0 2.4215 -5.5578 0.0941 C 0 0 0 0 0 0 4.5861 -1.1382 -0.5747 C 0 0 0 0 0 0 0.1791 8.3698 -0.0563 O 0 0 0 0 0 0 4.3039 4.7354 0.6716 H 0 0 0 0 0 0 3.7546 5.7540 2.0038 H 0 0 0 0 0 0 3.2227 4.0762 1.9096 H 0 0 0 0 0 0 2.2307 7.4007 1.2481 H 0 0 0 0 0 0 -0.8395 6.4750 -1.6298 H 0 0 0 0 0 0 0.0229 4.1767 -1.8234 H 0 0 0 0 0 0 3.0902 3.1412 -0.4022 H 0 0 0 0 0 0 -0.7090 -0.7087 0.0645 H 0 0 0 0 0 0 3.0474 -5.8789 0.9266 H 0 0 0 0 0 0 1.3994 -5.8906 0.2732 H 0 0 0 0 0 0 2.7878 -6.0222 -0.8213 H 0 0 0 0 0 0 4.7281 -0.4376 0.2479 H 0 0 0 0 0 0 5.5036 -1.7185 -0.6742 H 0 0 0 0 0 0 4.4647 -0.5572 -1.4887 H 0 0 0 0 0 0 -0.5699 8.5532 -0.6014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00613650 > -33.3875 > 0.000106605 > 1 > ZINC00613650-480 $$$$ ZINC00613980 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7525 3.3731 0.4025 C 0 0 0 0 0 0 -1.3276 2.8814 0.2494 C 0 0 0 0 0 0 -0.8051 1.9314 1.1475 C 0 0 0 0 0 0 0.5218 1.4830 1.0044 C 0 0 0 0 0 0 1.3445 1.9748 -0.0367 C 0 0 0 0 0 0 0.8154 2.9351 -0.9384 C 0 0 0 0 0 0 -0.5139 3.3794 -0.7878 C 0 0 0 0 0 0 1.7296 3.5643 -2.2664 Cl 0 0 0 0 0 0 2.7607 1.4862 -0.1409 C 0 0 0 0 0 0 3.7026 2.2724 -0.2003 O 0 0 0 0 0 0 2.8729 0.1485 -0.1439 N 0 0 0 0 0 0 4.0234 -0.6819 -0.2038 C 0 0 0 0 0 0 5.3305 -0.2162 -0.4873 C 0 0 0 0 0 0 6.4220 -1.1122 -0.5352 C 0 0 0 0 0 0 6.1855 -2.4847 -0.2987 C 0 0 0 0 0 0 4.8877 -2.9555 -0.0249 C 0 0 0 0 0 0 3.7946 -2.0571 0.0222 C 0 0 0 0 0 0 2.4934 -2.4408 0.2809 O 0 0 0 0 0 0 2.2299 -3.8189 0.5046 C 0 0 0 0 0 0 7.7860 -0.6261 -0.8293 N 0 3 0 0 0 0 8.6986 -1.4466 -0.8448 O 0 0 0 0 0 0 7.9459 0.5701 -1.0453 O 0 5 0 0 0 0 -3.1796 3.6384 -0.5652 H 0 0 0 0 0 0 -3.3853 2.6055 0.8491 H 0 0 0 0 0 0 -2.7791 4.2554 1.0426 H 0 0 0 0 0 0 -1.4157 1.5497 1.9539 H 0 0 0 0 0 0 0.9133 0.7684 1.7146 H 0 0 0 0 0 0 -0.9060 4.1084 -1.4822 H 0 0 0 0 0 0 2.0051 -0.3590 -0.0583 H 0 0 0 0 0 0 5.5216 0.8288 -0.6786 H 0 0 0 0 0 0 7.0068 -3.1865 -0.3309 H 0 0 0 0 0 0 4.7600 -4.0135 0.1448 H 0 0 0 0 0 0 2.7647 -4.1907 1.3797 H 0 0 0 0 0 0 1.1644 -3.9565 0.6881 H 0 0 0 0 0 0 2.4942 -4.4223 -0.3650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00613980 > 14.865 > 6.19058e-05 > 1 > ZINC00613980-481 $$$$ ZINC00614305 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5043 1.6723 -11.1080 C 0 0 0 0 0 0 -1.4842 2.5606 -10.3906 C 0 0 0 0 0 0 -1.3432 2.1195 -9.0515 O 0 0 0 0 0 0 -0.4887 2.7588 -8.2301 C 0 0 0 0 0 0 0.1906 3.7273 -8.5752 O 0 0 0 0 0 0 -0.4502 2.1743 -6.8574 C 0 0 0 0 0 0 0.4086 2.7386 -5.8884 C 0 0 0 0 0 0 0.4695 2.2085 -4.5851 C 0 0 0 0 0 0 -0.3220 1.0982 -4.2243 C 0 0 0 0 0 0 -1.1925 0.5359 -5.1882 C 0 0 0 0 0 0 -1.2518 1.0672 -6.4916 C 0 0 0 0 0 0 -0.2188 0.6343 -2.8848 N 0 0 0 0 0 0 -0.6136 -0.5348 -2.3477 C 0 0 0 0 0 0 -1.0660 -1.4731 -3.0005 O 0 0 0 0 0 0 -0.3855 -0.6634 -0.8864 C 0 0 0 0 0 0 0.0234 -1.7892 -0.2308 C 0 0 0 0 0 0 0.1005 -1.4141 1.1356 C 0 0 0 0 0 0 -0.2398 -0.1400 1.3083 N 0 0 0 0 0 0 -0.5555 0.3253 0.0734 N 0 0 0 0 0 0 -1.0135 1.6981 -0.0512 C 0 0 0 0 0 0 0.4160 -3.3419 -0.8817 Cl 0 0 0 0 0 0 -3.4778 1.7200 -10.6195 H 0 0 0 0 0 0 -2.6335 1.9886 -12.1431 H 0 0 0 0 0 0 -2.1813 0.6310 -11.1143 H 0 0 0 0 0 0 -1.8136 3.6006 -10.4055 H 0 0 0 0 0 0 -0.5202 2.5137 -10.8996 H 0 0 0 0 0 0 1.0293 3.5861 -6.1451 H 0 0 0 0 0 0 1.1391 2.6642 -3.8702 H 0 0 0 0 0 0 -1.8319 -0.3024 -4.9543 H 0 0 0 0 0 0 -1.9237 0.6110 -7.2044 H 0 0 0 0 0 0 0.2537 1.2509 -2.2448 H 0 0 0 0 0 0 0.3940 -2.0083 1.9889 H 0 0 0 0 0 0 -0.1913 2.3361 -0.3749 H 0 0 0 0 0 0 -1.8301 1.7593 -0.7713 H 0 0 0 0 0 0 -1.3789 2.0616 0.9107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00614305 > 28.1944 > 8.26918e-05 > 1 > ZINC00614305-482 $$$$ ZINC00615191 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.8553 4.9736 1.5546 C 0 0 0 0 0 0 2.5418 3.7298 0.7488 C 0 0 0 0 0 0 3.4062 3.3169 -0.2847 C 0 0 0 0 0 0 3.1162 2.1595 -1.0338 C 0 0 0 0 0 0 1.9549 1.3978 -0.7554 C 0 0 0 0 0 0 1.1018 1.8142 0.2878 C 0 0 0 0 0 0 1.3880 2.9739 1.0347 C 0 0 0 0 0 0 -0.0053 1.0996 0.5267 N 0 0 0 0 0 0 -1.6076 1.6492 0.2720 S 0 0 0 0 0 0 -2.4082 0.4293 0.1009 O 0 0 0 0 0 0 -1.8830 2.6192 1.3421 O 0 0 0 0 0 0 -1.4747 2.4927 -1.2975 C 0 0 0 0 0 0 -1.4907 3.8979 -1.3513 C 0 0 0 0 0 0 -1.3233 4.5490 -2.5897 C 0 0 0 0 0 0 -1.1271 3.7956 -3.7770 C 0 0 0 0 0 0 -1.1097 2.3825 -3.6965 C 0 0 0 0 0 0 -1.2907 1.7320 -2.4635 C 0 0 0 0 0 0 -0.8475 1.4284 -5.1119 Cl 0 0 0 0 0 0 -0.9425 4.3635 -5.0200 O 0 0 0 0 0 0 -0.9797 5.7785 -5.1312 C 0 0 0 0 0 0 1.5802 0.2690 -1.4562 O 0 0 0 0 0 0 2.2850 -0.0376 -2.6506 C 0 0 0 0 0 0 3.4904 4.7210 2.4041 H 0 0 0 0 0 0 3.3746 5.7134 0.9448 H 0 0 0 0 0 0 1.9422 5.4329 1.9349 H 0 0 0 0 0 0 4.2972 3.8864 -0.5080 H 0 0 0 0 0 0 3.8013 1.8769 -1.8180 H 0 0 0 0 0 0 0.7196 3.2790 1.8283 H 0 0 0 0 0 0 0.0888 0.1720 0.1418 H 0 0 0 0 0 0 -1.6209 4.4664 -0.4413 H 0 0 0 0 0 0 -1.3390 5.6278 -2.5991 H 0 0 0 0 0 0 -1.2662 0.6542 -2.4016 H 0 0 0 0 0 0 -1.9441 6.1790 -4.8157 H 0 0 0 0 0 0 -0.1844 6.2457 -4.5489 H 0 0 0 0 0 0 -0.8323 6.0602 -6.1738 H 0 0 0 0 0 0 2.2589 0.7953 -3.3550 H 0 0 0 0 0 0 3.3219 -0.3054 -2.4439 H 0 0 0 0 0 0 1.8147 -0.8925 -3.1364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 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 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00615191 > -23.5028 > 0.000124424 > 1 > ZINC00615191-483 $$$$ ZINC00616471 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.4039 3.7513 9.7014 C 0 0 0 0 0 0 -2.6072 4.2539 8.5154 C 0 0 0 0 0 0 -1.9639 5.5059 8.5713 C 0 0 0 0 0 0 -1.2249 5.9713 7.4667 C 0 0 0 0 0 0 -1.1137 5.1915 6.2955 C 0 0 0 0 0 0 -1.7731 3.9396 6.2404 C 0 0 0 0 0 0 -2.5119 3.4749 7.3454 C 0 0 0 0 0 0 -0.3633 5.7404 5.2197 N 0 0 0 0 0 0 0.1458 5.1360 4.1332 C 0 0 0 0 0 0 0.0447 3.9339 3.8892 O 0 0 0 0 0 0 0.9110 6.0546 3.1628 C 0 0 1 0 0 0 0.3042 6.9515 3.0220 H 0 0 0 0 0 0 2.2484 6.5287 3.7802 C 0 0 0 0 0 0 1.0499 5.3953 1.8420 N 0 0 0 0 0 0 0.0463 5.4013 0.9556 C 0 0 0 0 0 0 -0.9989 6.0442 1.0627 O 0 0 0 0 0 0 0.3303 4.5123 -0.2556 C 0 0 2 0 0 0 0.3616 5.1610 -1.1314 H 0 0 0 0 0 0 -0.7843 3.4414 -0.4414 C 0 0 0 0 0 0 -0.5785 2.2289 0.4458 C 0 0 0 0 0 0 0.6544 1.7663 0.6853 C 0 0 0 0 0 0 1.8823 2.4223 0.0906 C 0 0 0 0 0 0 1.7477 3.9676 0.0668 C 0 0 2 0 0 0 2.4786 4.3823 -0.6277 H 0 0 0 0 0 0 2.0361 4.5797 1.4382 C 0 0 0 0 0 0 3.0785 4.3307 2.0420 O 0 0 0 0 0 0 0.9958 0.3989 1.6793 Cl 0 0 0 0 0 0 -4.4454 4.0611 9.6133 H 0 0 0 0 0 0 -3.3725 2.6627 9.7571 H 0 0 0 0 0 0 -3.0046 4.1465 10.6359 H 0 0 0 0 0 0 -2.0343 6.1147 9.4610 H 0 0 0 0 0 0 -0.7393 6.9336 7.5334 H 0 0 0 0 0 0 -1.7342 3.3181 5.3587 H 0 0 0 0 0 0 -3.0064 2.5162 7.2857 H 0 0 0 0 0 0 -0.1427 6.7188 5.3001 H 0 0 0 0 0 0 2.0768 7.1862 4.6325 H 0 0 0 0 0 0 2.8510 5.6951 4.1445 H 0 0 0 0 0 0 2.8456 7.0858 3.0581 H 0 0 0 0 0 0 -1.7679 3.8660 -0.2322 H 0 0 0 0 0 0 -0.8150 3.1040 -1.4776 H 0 0 0 0 0 0 -1.4479 1.7382 0.8604 H 0 0 0 0 0 0 2.7747 2.1130 0.6381 H 0 0 0 0 0 0 2.0028 2.0481 -0.9260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 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 11 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 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 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00616471 > 11_R_14_9_13_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > -7.26735 > 7.26395e-05 > 1 > 11_R_14_9_13_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 11_R_14_9_13_12 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > ZINC00616471-484 $$$$ ZINC00616701 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.9732 1.9803 -2.1711 C 0 0 0 0 0 0 0.8594 2.6571 -0.8207 C 0 0 0 0 0 0 1.1878 1.9514 0.3534 C 0 0 0 0 0 0 1.0785 2.5831 1.6060 C 0 0 0 0 0 0 0.6386 3.9180 1.6920 C 0 0 0 0 0 0 0.2971 4.6338 0.5189 C 0 0 0 0 0 0 0.4166 3.9929 -0.7332 C 0 0 0 0 0 0 -0.1390 5.9865 0.5103 N 0 0 0 0 0 0 -0.5260 6.7816 1.5232 C 0 0 0 0 0 0 -0.6002 6.4389 2.7014 O 0 0 0 0 0 0 -0.9216 8.2120 1.1360 C 0 0 0 0 0 0 -0.1797 8.6560 -0.0044 O 0 0 0 0 0 0 1.1454 8.9963 0.1683 C 0 0 0 0 0 0 1.5610 9.8040 1.2549 C 0 0 0 0 0 0 2.9106 10.1749 1.3990 C 0 0 0 0 0 0 3.8595 9.7535 0.4534 C 0 0 0 0 0 0 3.4598 8.9616 -0.6362 C 0 0 0 0 0 0 2.1097 8.5759 -0.7881 C 0 0 0 0 0 0 1.7720 7.7208 -1.9556 C 0 0 0 0 0 0 0.7094 7.1166 -2.1099 O 0 0 0 0 0 0 5.7948 10.2895 0.6524 Br 0 0 0 0 0 0 0.0392 1.4746 -2.4173 H 0 0 0 0 0 0 1.1877 2.7068 -2.9554 H 0 0 0 0 0 0 1.7746 1.2409 -2.1697 H 0 0 0 0 0 0 1.5242 0.9258 0.2997 H 0 0 0 0 0 0 1.3334 2.0443 2.5067 H 0 0 0 0 0 0 0.5779 4.3693 2.6704 H 0 0 0 0 0 0 0.1619 4.5261 -1.6381 H 0 0 0 0 0 0 -0.1576 6.4373 -0.3986 H 0 0 0 0 0 0 -1.9770 8.2015 0.8639 H 0 0 0 0 0 0 -0.8415 8.8773 1.9942 H 0 0 0 0 0 0 0.8540 10.1706 1.9830 H 0 0 0 0 0 0 3.2192 10.7909 2.2309 H 0 0 0 0 0 0 4.2075 8.6476 -1.3504 H 0 0 0 0 0 0 2.5704 7.6449 -2.6942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M END > ZINC00616701 > 9.79591 > 7.37661e-05 > 1 > ZINC00616701-485 $$$$ ZINC00617283 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.1065 3.6879 -1.1644 C 0 0 0 0 0 0 0.9459 2.9624 -0.5108 C 0 0 0 0 0 0 -0.3114 3.5958 -0.4148 C 0 0 0 0 0 0 -1.3873 2.9264 0.1944 C 0 0 0 0 0 0 -1.2233 1.6260 0.7037 C 0 0 0 0 0 0 0.0320 0.9930 0.6097 C 0 0 0 0 0 0 1.1292 1.6562 0.0010 C 0 0 0 0 0 0 2.3837 1.1001 -0.1290 O 0 0 0 0 0 0 2.6071 -0.1960 0.4066 C 0 0 0 0 0 0 -2.9872 3.7272 0.2735 S 0 0 0 0 0 0 -4.0034 2.7220 0.6168 O 0 0 0 0 0 0 -2.8621 4.9725 1.0412 O 0 0 0 0 0 0 -3.2616 4.1825 -1.3526 N 0 0 1 0 0 0 -3.5245 3.1426 -2.3404 C 0 0 0 0 0 0 -4.1387 3.7228 -3.5982 C 0 0 0 0 0 0 -5.4790 3.4398 -3.9365 C 0 0 0 0 0 0 -6.0441 3.9907 -5.1039 C 0 0 0 0 0 0 -5.2739 4.8276 -5.9341 C 0 0 0 0 0 0 -3.9378 5.1159 -5.5959 C 0 0 0 0 0 0 -3.3712 4.5659 -4.4291 C 0 0 0 0 0 0 -5.9670 5.5008 -7.3624 Cl 0 0 0 0 0 0 2.4699 3.1212 -2.0221 H 0 0 0 0 0 0 1.8200 4.6819 -1.5083 H 0 0 0 0 0 0 2.9281 3.7966 -0.4557 H 0 0 0 0 0 0 -0.4670 4.5930 -0.8005 H 0 0 0 0 0 0 -2.0603 1.1215 1.1642 H 0 0 0 0 0 0 0.1257 -0.0037 1.0124 H 0 0 0 0 0 0 2.4309 -0.2189 1.4829 H 0 0 0 0 0 0 1.9781 -0.9425 -0.0801 H 0 0 0 0 0 0 3.6455 -0.4804 0.2374 H 0 0 0 0 0 0 -3.9285 4.9502 -1.4034 H 0 0 0 0 0 0 -2.5947 2.6265 -2.5832 H 0 0 0 0 0 0 -4.1978 2.3960 -1.9154 H 0 0 0 0 0 0 -6.0808 2.8026 -3.3040 H 0 0 0 0 0 0 -7.0699 3.7741 -5.3643 H 0 0 0 0 0 0 -3.3500 5.7609 -6.2326 H 0 0 0 0 0 0 -2.3470 4.7940 -4.1703 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 10 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 9 28 1 0 0 0 9 29 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 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00617283 > -15.2562 > 0.000157653 > 1 > 13_R_10_14_31 > 13_R_10_14_31 > ZINC00617283-486 $$$$ ZINC00617778 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.0615 -0.3571 -0.5115 C 0 0 0 0 0 0 4.8485 0.5706 -0.6001 C 0 0 0 0 0 0 3.6956 -0.1640 -0.2147 O 0 0 0 0 0 0 2.4769 0.4770 -0.2224 C 0 0 0 0 0 0 1.3560 -0.2894 0.1600 C 0 0 0 0 0 0 0.0676 0.2801 0.1855 C 0 0 0 0 0 0 -0.1021 1.6288 -0.1756 C 0 0 0 0 0 0 1.0036 2.4093 -0.5617 C 0 0 0 0 0 0 2.2911 1.8360 -0.5857 C 0 0 0 0 0 0 -1.7372 2.3589 -0.1116 S 0 0 0 0 0 0 -1.7303 3.6718 -0.7731 O 0 0 0 0 0 0 -2.7397 1.3351 -0.4369 O 0 0 0 0 0 0 -1.9684 2.6691 1.5665 N 0 0 0 0 0 0 -1.1066 3.2046 2.4511 C 0 0 0 0 0 0 -0.3060 4.3061 2.0779 C 0 0 0 0 0 0 0.5873 4.8844 2.9964 C 0 0 0 0 0 0 0.6785 4.3708 4.3016 C 0 0 0 0 0 0 -0.1192 3.2789 4.6916 C 0 0 0 0 0 0 -1.0132 2.6812 3.7673 C 0 0 0 0 0 0 -1.8655 1.4895 4.1927 C 0 0 0 0 0 0 0.0177 2.7035 6.3160 Cl 0 0 0 0 0 0 5.9435 -1.2169 -1.1713 H 0 0 0 0 0 0 6.9745 0.1642 -0.7992 H 0 0 0 0 0 0 6.1935 -0.7302 0.5043 H 0 0 0 0 0 0 4.7424 0.9386 -1.6218 H 0 0 0 0 0 0 4.9933 1.4271 0.0603 H 0 0 0 0 0 0 1.4901 -1.3253 0.4360 H 0 0 0 0 0 0 -0.7902 -0.3075 0.4780 H 0 0 0 0 0 0 0.8573 3.4439 -0.8357 H 0 0 0 0 0 0 3.1185 2.4603 -0.8859 H 0 0 0 0 0 0 -2.6970 2.0942 1.9545 H 0 0 0 0 0 0 -0.3815 4.7313 1.0872 H 0 0 0 0 0 0 1.1926 5.7295 2.7029 H 0 0 0 0 0 0 1.3571 4.8197 5.0124 H 0 0 0 0 0 0 -1.3583 0.8777 4.9380 H 0 0 0 0 0 0 -2.8055 1.8372 4.6215 H 0 0 0 0 0 0 -2.0893 0.8246 3.3590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00617778 > -11.1134 > 7.28183e-05 > 1 > ZINC00617778-487 $$$$ ZINC00618848 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.4200 4.2229 -0.2796 C 0 0 0 0 0 0 -1.1329 3.4308 -0.1691 C 0 0 0 0 0 0 -1.1577 2.1116 0.3237 C 0 0 0 0 0 0 0.0397 1.3805 0.4247 C 0 0 0 0 0 0 1.2610 1.9651 0.0346 C 0 0 0 0 0 0 1.3060 3.2870 -0.4740 C 0 0 0 0 0 0 0.0895 4.0126 -0.5665 C 0 0 0 0 0 0 2.5253 3.8015 -0.8666 O 0 0 0 0 0 0 2.5613 5.0809 -1.4796 C 0 0 0 0 0 0 2.7540 0.9669 0.1652 S 0 0 0 0 0 0 3.7761 1.6903 0.9348 O 0 0 0 0 0 0 2.3967 -0.4213 0.4970 O 0 0 0 0 0 0 3.3528 0.9172 -1.4460 N 0 0 0 0 0 0 2.6506 0.7051 -2.5699 C 0 0 0 0 0 0 1.6773 -0.3133 -2.6542 C 0 0 0 0 0 0 0.9489 -0.4949 -3.8435 C 0 0 0 0 0 0 1.1965 0.3355 -4.9513 C 0 0 0 0 0 0 2.1722 1.3482 -4.8728 C 0 0 0 0 0 0 2.9090 1.5421 -3.6777 C 0 0 0 0 0 0 3.8731 2.5164 -3.5138 O 0 0 0 0 0 0 4.1435 3.3854 -4.6032 C 0 0 0 0 0 0 -0.2494 -1.7308 -3.9449 Cl 0 0 0 0 0 0 -2.8218 4.1505 -1.2906 H 0 0 0 0 0 0 -3.1726 3.8487 0.4153 H 0 0 0 0 0 0 -2.2491 5.2755 -0.0516 H 0 0 0 0 0 0 -2.0895 1.6546 0.6263 H 0 0 0 0 0 0 0.0279 0.3682 0.8019 H 0 0 0 0 0 0 0.0701 5.0236 -0.9431 H 0 0 0 0 0 0 3.5872 5.3089 -1.7689 H 0 0 0 0 0 0 1.9517 5.1071 -2.3839 H 0 0 0 0 0 0 2.2310 5.8617 -0.7935 H 0 0 0 0 0 0 4.0400 1.6453 -1.5792 H 0 0 0 0 0 0 1.4856 -0.9636 -1.8133 H 0 0 0 0 0 0 0.6363 0.1921 -5.8638 H 0 0 0 0 0 0 2.3346 1.9632 -5.7440 H 0 0 0 0 0 0 4.9191 4.0940 -4.3128 H 0 0 0 0 0 0 4.5082 2.8354 -5.4717 H 0 0 0 0 0 0 3.2599 3.9610 -4.8824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 30 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 14 1 0 0 0 13 32 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 22 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00618848 > 3.7704 > 6.66564e-05 > 1 > ZINC00618848-488 $$$$ ZINC00619074 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.1591 0.5187 3.6939 C 0 0 0 0 0 0 -1.9382 -0.3846 3.7426 C 0 0 0 0 0 0 -1.2546 -0.5564 4.9652 C 0 0 0 0 0 0 -0.1164 -1.3816 5.0338 C 0 0 0 0 0 0 0.3412 -2.0443 3.8809 C 0 0 0 0 0 0 -0.3385 -1.8806 2.6596 C 0 0 0 0 0 0 -1.4756 -1.0459 2.5788 C 0 0 0 0 0 0 -2.1247 -0.8701 1.4133 N 0 0 0 0 0 0 -1.4691 -0.7950 -0.1783 S 0 0 0 0 0 0 -2.4855 -0.0892 -0.9717 O 0 0 0 0 0 0 -1.0741 -2.1732 -0.5067 O 0 0 0 0 0 0 -0.0074 0.2369 0.0045 C 0 0 0 0 0 0 1.2405 -0.3322 -0.3137 C 0 0 0 0 0 0 2.4262 0.4109 -0.1782 C 0 0 0 0 0 0 2.3423 1.7459 0.2843 C 0 0 0 0 0 0 1.0953 2.3165 0.6065 C 0 0 0 0 0 0 -0.1028 1.5696 0.4745 C 0 0 0 0 0 0 -1.3467 2.0730 0.7994 O 0 0 0 0 0 0 -1.4513 3.4373 1.1784 C 0 0 0 0 0 0 3.6020 -0.2242 -0.5102 O 0 0 0 0 0 0 4.8193 0.4918 -0.3605 C 0 0 0 0 0 0 1.7371 -3.0537 3.9651 Cl 0 0 0 0 0 0 -4.0413 -0.0502 3.3985 H 0 0 0 0 0 0 -3.3618 0.9694 4.6657 H 0 0 0 0 0 0 -3.0082 1.3257 2.9762 H 0 0 0 0 0 0 -1.5978 -0.0558 5.8588 H 0 0 0 0 0 0 0.4060 -1.5105 5.9706 H 0 0 0 0 0 0 0.0225 -2.4099 1.7900 H 0 0 0 0 0 0 -2.9726 -0.3322 1.4700 H 0 0 0 0 0 0 1.2869 -1.3526 -0.6650 H 0 0 0 0 0 0 3.2245 2.3563 0.4041 H 0 0 0 0 0 0 1.0893 3.3353 0.9615 H 0 0 0 0 0 0 -2.4999 3.6826 1.3467 H 0 0 0 0 0 0 -0.9146 3.6348 2.1072 H 0 0 0 0 0 0 -1.0804 4.1002 0.3953 H 0 0 0 0 0 0 4.9815 0.7905 0.6760 H 0 0 0 0 0 0 5.6512 -0.1493 -0.6521 H 0 0 0 0 0 0 4.8439 1.3747 -1.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 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 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00619074 > -0.0962323 > 9.39788e-05 > 1 > ZINC00619074-489 $$$$ ZINC00619148 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.7401 5.1478 -0.3011 C 0 0 0 0 0 0 -0.5309 3.6390 -0.2237 C 0 0 0 0 0 0 -1.6466 2.7551 -0.2500 C 0 0 0 0 0 0 -1.4157 1.3523 -0.2194 C 0 0 0 0 0 0 -0.1029 0.8540 -0.1349 C 0 0 0 0 0 0 0.9913 1.7320 -0.0825 C 0 0 0 0 0 0 0.7902 3.1318 -0.1273 C 0 0 0 0 0 0 1.8274 4.0402 -0.0797 O 0 0 0 0 0 0 3.1593 3.5540 0.0033 C 0 0 0 0 0 0 -2.7474 0.1274 -0.2685 S 0 0 0 0 0 0 -3.7857 0.5449 -1.2214 O 0 0 0 0 0 0 -2.1822 -1.2294 -0.3122 O 0 0 0 0 0 0 -3.4948 0.2619 1.2791 N 0 0 0 0 0 0 -2.9167 0.4300 2.4828 C 0 0 0 0 0 0 -1.7182 -0.2520 2.7876 C 0 0 0 0 0 0 -1.0955 -0.0837 4.0368 C 0 0 0 0 0 0 -1.6708 0.7670 4.9964 C 0 0 0 0 0 0 -2.8703 1.4449 4.7113 C 0 0 0 0 0 0 -3.5060 1.2798 3.4563 C 0 0 0 0 0 0 -4.8013 2.0371 3.1831 C 0 0 0 0 0 0 -3.5435 2.4815 5.9196 Cl 0 0 0 0 0 0 -3.0656 3.3139 -0.3237 C 0 0 0 0 0 0 -1.4461 5.4012 -1.0919 H 0 0 0 0 0 0 -1.1246 5.5240 0.6468 H 0 0 0 0 0 0 0.1777 5.6909 -0.5235 H 0 0 0 0 0 0 0.0653 -0.2124 -0.1082 H 0 0 0 0 0 0 1.9776 1.3005 -0.0131 H 0 0 0 0 0 0 3.3175 2.9770 0.9153 H 0 0 0 0 0 0 3.4160 2.9429 -0.8631 H 0 0 0 0 0 0 3.8484 4.3981 0.0252 H 0 0 0 0 0 0 -4.4597 0.5340 1.2067 H 0 0 0 0 0 0 -1.2693 -0.9226 2.0687 H 0 0 0 0 0 0 -0.1794 -0.6110 4.2593 H 0 0 0 0 0 0 -1.1947 0.8989 5.9572 H 0 0 0 0 0 0 -5.2440 1.8239 2.2122 H 0 0 0 0 0 0 -5.5447 1.7872 3.9406 H 0 0 0 0 0 0 -4.6183 3.1108 3.2318 H 0 0 0 0 0 0 -3.4003 3.3472 -1.3610 H 0 0 0 0 0 0 -3.7714 2.7084 0.2397 H 0 0 0 0 0 0 -3.1463 4.3159 0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 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 9 28 1 0 0 0 9 29 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 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00619148 > 0.274082 > 9.05803e-05 > 1 > ZINC00619148-490 $$$$ ZINC00619318 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.9451 8.0880 -1.4868 C 0 0 0 0 0 0 -1.5045 7.6021 -1.6780 C 0 0 0 0 0 0 -1.3796 6.1050 -1.4726 C 0 0 0 0 0 0 -1.5464 5.2233 -2.5596 C 0 0 0 0 0 0 -1.4371 3.8326 -2.3668 C 0 0 0 0 0 0 -1.1555 3.3110 -1.0873 C 0 0 0 0 0 0 -1.0013 4.1953 0.0023 C 0 0 0 0 0 0 -1.1112 5.5857 -0.1900 C 0 0 0 0 0 0 -1.0400 1.9810 -0.9342 N 0 0 0 0 0 0 0.0231 1.1155 0.1097 S 0 0 0 0 0 0 -0.4902 1.3320 1.4713 O 0 0 0 0 0 0 0.1036 -0.2359 -0.4624 O 0 0 0 0 0 0 1.6042 1.9570 -0.0850 C 0 0 0 0 0 0 2.1914 2.5296 1.0621 C 0 0 0 0 0 0 3.4201 3.2081 0.9626 C 0 0 0 0 0 0 4.0584 3.3142 -0.2859 C 0 0 0 0 0 0 3.4721 2.7455 -1.4336 C 0 0 0 0 0 0 2.2325 2.0579 -1.3525 C 0 0 0 0 0 0 1.6057 1.4991 -2.4490 O 0 0 0 0 0 0 2.2545 1.5614 -3.7107 C 0 0 0 0 0 0 5.5625 4.1473 -0.4133 Cl 0 0 0 0 0 0 -3.6199 7.6060 -2.1948 H 0 0 0 0 0 0 -3.3040 7.8668 -0.4811 H 0 0 0 0 0 0 -3.0172 9.1652 -1.6372 H 0 0 0 0 0 0 -0.8424 8.1180 -0.9813 H 0 0 0 0 0 0 -1.1545 7.8597 -2.6785 H 0 0 0 0 0 0 -1.7623 5.6102 -3.5449 H 0 0 0 0 0 0 -1.5646 3.1734 -3.2130 H 0 0 0 0 0 0 -0.8099 3.8183 0.9964 H 0 0 0 0 0 0 -0.9964 6.2504 0.6539 H 0 0 0 0 0 0 -1.2674 1.4280 -1.7435 H 0 0 0 0 0 0 1.6940 2.4442 2.0173 H 0 0 0 0 0 0 3.8721 3.6467 1.8406 H 0 0 0 0 0 0 3.9975 2.8578 -2.3690 H 0 0 0 0 0 0 2.3847 2.5926 -4.0418 H 0 0 0 0 0 0 3.2238 1.0615 -3.6874 H 0 0 0 0 0 0 1.6410 1.0528 -4.4544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00619318 > 6.00968 > 5.33526e-05 > 1 > ZINC00619318-491 $$$$ ZINC00619588 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.3960 3.4871 0.3781 C 0 0 0 0 0 0 -1.1375 2.6418 0.2682 C 0 0 0 0 0 0 0.1113 3.2833 0.1287 C 0 0 0 0 0 0 1.3017 2.5366 0.0129 C 0 0 0 0 0 0 1.2319 1.1258 0.0565 C 0 0 0 0 0 0 -0.0096 0.4793 0.1982 C 0 0 0 0 0 0 -1.2042 1.2279 0.3130 C 0 0 0 0 0 0 -2.4842 0.6194 0.4289 N 0 0 0 0 0 0 -2.8137 -0.6098 0.8633 C 0 0 0 0 0 0 -2.0118 -1.4229 1.3185 O 0 0 0 0 0 0 -4.2562 -0.9427 0.8543 C 0 0 0 0 0 0 -4.9258 -1.9565 1.4902 C 0 0 0 0 0 0 -6.3275 -1.9625 1.2224 C 0 0 0 0 0 0 -6.7119 -0.9552 0.3756 C 0 0 0 0 0 0 -5.3531 0.0208 -0.1160 S 0 0 0 0 0 0 2.5203 3.2596 -0.1013 N 0 0 0 0 0 0 3.7027 2.8559 -0.5963 C 0 0 0 0 0 0 3.9095 1.7451 -1.0812 O 0 0 0 0 0 0 4.7659 3.9042 -0.5306 C 0 0 0 0 0 0 5.7669 3.9568 -1.6674 C 0 0 0 0 0 0 6.1926 3.4397 -0.3160 C 0 0 0 0 0 0 -3.0572 3.2981 -0.4679 H 0 0 0 0 0 0 -2.9313 3.2562 1.2998 H 0 0 0 0 0 0 -2.1626 4.5520 0.3882 H 0 0 0 0 0 0 0.1517 4.3622 0.1020 H 0 0 0 0 0 0 2.1196 0.5148 -0.0118 H 0 0 0 0 0 0 -0.0201 -0.6004 0.2100 H 0 0 0 0 0 0 -3.2676 1.2028 0.1885 H 0 0 0 0 0 0 -4.4491 -2.6844 2.1315 H 0 0 0 0 0 0 -6.9914 -2.6992 1.6526 H 0 0 0 0 0 0 -7.7029 -0.7321 0.0054 H 0 0 0 0 0 0 2.4837 4.2231 0.1858 H 0 0 0 0 0 0 4.4909 4.8550 -0.0776 H 0 0 0 0 0 0 5.6713 3.2291 -2.4723 H 0 0 0 0 0 0 6.1169 4.9397 -1.9750 H 0 0 0 0 0 0 6.8321 4.0703 0.2976 H 0 0 0 0 0 0 6.3784 2.3701 -0.2268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00619588 > 8.89858 > 0.000100532 > 1 > ZINC00619588-492 $$$$ ZINC00626314 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.8125 2.8123 5.1982 C 0 0 0 0 0 0 3.0373 2.8230 3.6832 C 0 0 0 0 0 0 1.5433 2.2989 2.7925 S 0 0 0 0 0 0 2.1295 2.3953 1.1275 C 0 0 0 0 0 0 3.3511 2.8317 0.7994 N 0 0 0 0 0 0 3.3614 2.7433 -0.5852 C 0 0 0 0 0 0 2.1766 2.2816 -1.0449 C 0 0 0 0 0 0 1.3691 2.0317 0.0629 N 0 0 0 0 0 0 0.0141 1.4894 0.0767 C 0 0 0 0 0 0 0.0199 -0.0282 -0.0395 C 0 0 0 0 0 0 -0.4540 -0.6544 -1.2126 C 0 0 0 0 0 0 -0.4448 -2.0587 -1.3220 C 0 0 0 0 0 0 0.0329 -2.8461 -0.2577 C 0 0 0 0 0 0 0.4995 -2.2280 0.9175 C 0 0 0 0 0 0 0.4916 -0.8237 1.0278 C 0 0 0 0 0 0 0.0451 -4.5653 -0.3926 Cl 0 0 0 0 0 0 1.9038 2.1144 -2.4718 C 0 0 0 0 0 0 0.8203 1.7426 -2.9135 O 0 0 0 0 0 0 2.9502 2.4287 -3.2580 N 0 0 0 0 0 0 2.8178 2.3228 -4.2494 H 0 0 0 0 0 0 4.1676 2.8854 -2.8634 C 0 0 0 0 0 0 5.0259 3.1311 -3.7082 O 0 0 0 0 0 0 4.3824 3.0577 -1.5214 N 0 0 0 0 0 0 5.6722 3.5561 -1.0418 C 0 0 0 0 0 0 2.0056 3.4890 5.4804 H 0 0 0 0 0 0 2.5518 1.8137 5.5498 H 0 0 0 0 0 0 3.7122 3.1276 5.7272 H 0 0 0 0 0 0 3.8610 2.1567 3.4234 H 0 0 0 0 0 0 3.3174 3.8247 3.3547 H 0 0 0 0 0 0 -0.5610 1.9379 -0.7335 H 0 0 0 0 0 0 -0.4950 1.7799 0.9956 H 0 0 0 0 0 0 -0.8233 -0.0627 -2.0383 H 0 0 0 0 0 0 -0.8043 -2.5337 -2.2230 H 0 0 0 0 0 0 0.8627 -2.8336 1.7349 H 0 0 0 0 0 0 0.8495 -0.3651 1.9378 H 0 0 0 0 0 0 6.4704 2.8636 -1.3122 H 0 0 0 0 0 0 5.8985 4.5243 -1.4904 H 0 0 0 0 0 0 5.6952 3.6816 0.0407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00626314 > -36.238 > 0.000111332 > 1 > ZINC00626314-493 $$$$ ZINC00626314 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.2192 1.2135 4.7594 C 0 0 0 0 0 0 2.6595 1.4315 3.3096 C 0 0 0 0 0 0 1.7706 2.8226 2.5549 S 0 0 0 0 0 0 2.2261 2.8079 0.8556 C 0 0 0 0 0 0 3.4096 3.1082 -0.9699 C 0 0 0 0 0 0 2.2260 2.5633 -1.3226 C 0 0 0 0 0 0 1.4807 2.3740 -0.1849 N 0 0 0 0 0 0 0.1295 1.7995 -0.0419 C 0 0 0 0 0 0 0.2010 0.3311 0.3377 C 0 0 0 0 0 0 0.5559 -0.6393 -0.6242 C 0 0 0 0 0 0 0.6367 -1.9984 -0.2626 C 0 0 0 0 0 0 0.3583 -2.3954 1.0588 C 0 0 0 0 0 0 -0.0109 -1.4334 2.0174 C 0 0 0 0 0 0 -0.0947 -0.0744 1.6570 C 0 0 0 0 0 0 0.4713 -4.0567 1.5024 Cl 0 0 0 0 0 0 1.9449 2.2806 -2.7625 C 0 0 0 0 0 0 0.8906 1.7870 -3.1428 O 0 0 0 0 0 0 2.9496 2.6154 -3.5917 N 0 0 0 0 0 0 2.7973 2.4397 -4.5734 H 0 0 0 0 0 0 4.1450 3.1632 -3.2653 C 0 0 0 0 0 0 4.9626 3.4126 -4.1405 O 0 0 0 0 0 0 4.3940 3.4202 -1.9444 N 0 0 0 0 0 0 5.6780 4.0143 -1.5562 C 0 0 0 0 0 0 2.4116 2.0958 5.3710 H 0 0 0 0 0 0 1.1528 0.9923 4.8196 H 0 0 0 0 0 0 2.7542 0.3763 5.2093 H 0 0 0 0 0 0 2.4752 0.5277 2.7275 H 0 0 0 0 0 0 3.7320 1.6231 3.2703 H 0 0 0 0 0 0 -0.4238 1.9196 -0.9737 H 0 0 0 0 0 0 -0.4191 2.3677 0.7118 H 0 0 0 0 0 0 0.7532 -0.3563 -1.6471 H 0 0 0 0 0 0 0.9037 -2.7435 -0.9984 H 0 0 0 0 0 0 -0.2353 -1.7434 3.0282 H 0 0 0 0 0 0 -0.3863 0.6507 2.4039 H 0 0 0 0 0 0 6.5057 3.3711 -1.8628 H 0 0 0 0 0 0 5.8167 4.9802 -2.0468 H 0 0 0 0 0 0 5.7705 4.1768 -0.4832 H 0 0 0 0 0 0 3.4033 3.2615 0.3901 N 0 3 0 0 0 0 4.1305 3.6577 0.9720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 38 2 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 16 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00626314 > -22.3046 > 0.000112742 > 1 > ZINC00626314-494 $$$$ ZINC00627273 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.6736 2.5197 1.1246 C 0 0 0 0 0 0 -2.2760 1.9988 0.7764 C 0 0 0 0 0 0 -1.1158 3.3674 0.4964 S 0 0 0 0 0 0 0.3591 2.4559 0.1617 C 0 0 0 0 0 0 0.4009 1.1218 0.0669 N 0 0 0 0 0 0 1.7356 0.8621 -0.2066 C 0 0 0 0 0 0 2.4459 2.0116 -0.2691 C 0 0 0 0 0 0 1.5584 3.0613 -0.0315 N 0 0 0 0 0 0 1.8322 4.4964 0.0049 C 0 0 0 0 0 0 1.9828 5.0180 1.4326 C 0 0 0 0 0 0 2.9467 4.4309 2.2840 C 0 0 0 0 0 0 3.1082 4.8814 3.6077 C 0 0 0 0 0 0 2.3094 5.9317 4.0939 C 0 0 0 0 0 0 1.3569 6.5334 3.2508 C 0 0 0 0 0 0 1.1917 6.0881 1.9245 C 0 0 0 0 0 0 0.0219 6.8915 0.9377 Cl 0 0 0 0 0 0 3.8832 2.0251 -0.5412 C 0 0 0 0 0 0 4.5510 3.0538 -0.5872 O 0 0 0 0 0 0 4.4069 0.7994 -0.7268 N 0 0 0 0 0 0 5.3932 0.7539 -0.9194 H 0 0 0 0 0 0 3.7525 -0.3903 -0.6806 C 0 0 0 0 0 0 4.3753 -1.4324 -0.8718 O 0 0 0 0 0 0 2.4085 -0.3712 -0.4173 N 0 0 0 0 0 0 1.6549 -1.6242 -0.3535 C 0 0 0 0 0 0 -3.6515 3.1271 2.0298 H 0 0 0 0 0 0 -4.0752 3.1343 0.3185 H 0 0 0 0 0 0 -4.3662 1.6949 1.2926 H 0 0 0 0 0 0 -2.3212 1.3785 -0.1196 H 0 0 0 0 0 0 -1.8992 1.3710 1.5849 H 0 0 0 0 0 0 2.7370 4.7242 -0.5548 H 0 0 0 0 0 0 1.0337 5.0016 -0.5354 H 0 0 0 0 0 0 3.5749 3.6297 1.9254 H 0 0 0 0 0 0 3.8472 4.4226 4.2492 H 0 0 0 0 0 0 2.4304 6.2808 5.1092 H 0 0 0 0 0 0 0.7489 7.3462 3.6202 H 0 0 0 0 0 0 1.7123 -2.1513 -1.3067 H 0 0 0 0 0 0 2.0650 -2.2766 0.4185 H 0 0 0 0 0 0 0.6005 -1.4669 -0.1261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00627273 > -34.4857 > 7.40309e-05 > 1 > ZINC00627273-495 $$$$ ZINC00627273 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.9786 3.7038 1.7428 C 0 0 0 0 0 0 -1.6915 2.9139 1.4929 C 0 0 0 0 0 0 -1.2015 2.9917 -0.2531 S 0 0 0 0 0 0 0.3806 2.2309 -0.3390 C 0 0 0 0 0 0 1.9117 0.6725 -0.5624 C 0 0 0 0 0 0 2.5393 1.8550 -0.3890 C 0 0 0 0 0 0 1.5869 2.8352 -0.2549 N 0 0 0 0 0 0 1.7623 4.2907 -0.0672 C 0 0 0 0 0 0 1.5802 4.7087 1.3883 C 0 0 0 0 0 0 2.3939 4.1182 2.3818 C 0 0 0 0 0 0 2.2482 4.4763 3.7355 C 0 0 0 0 0 0 1.2907 5.4364 4.1090 C 0 0 0 0 0 0 0.4883 6.0442 3.1261 C 0 0 0 0 0 0 0.6308 5.6924 1.7699 C 0 0 0 0 0 0 -0.3814 6.4794 0.6124 Cl 0 0 0 0 0 0 4.0326 1.9015 -0.3765 C 0 0 0 0 0 0 4.6562 2.9408 -0.2028 O 0 0 0 0 0 0 4.6186 0.7050 -0.5613 N 0 0 0 0 0 0 5.6275 0.6963 -0.5635 H 0 0 0 0 0 0 4.0140 -0.4939 -0.7423 C 0 0 0 0 0 0 4.6896 -1.5020 -0.8972 O 0 0 0 0 0 0 2.6460 -0.5294 -0.7421 N 0 0 0 0 0 0 1.9588 -1.8112 -0.9344 C 0 0 0 0 0 0 -2.8520 4.7557 1.4829 H 0 0 0 0 0 0 -3.8072 3.3126 1.1517 H 0 0 0 0 0 0 -3.2692 3.6575 2.7928 H 0 0 0 0 0 0 -1.8305 1.8721 1.7821 H 0 0 0 0 0 0 -0.8884 3.3115 2.1134 H 0 0 0 0 0 0 2.7570 4.5857 -0.3999 H 0 0 0 0 0 0 1.0706 4.7983 -0.7390 H 0 0 0 0 0 0 3.1512 3.3982 2.1140 H 0 0 0 0 0 0 2.8791 4.0264 4.4897 H 0 0 0 0 0 0 1.1810 5.7197 5.1466 H 0 0 0 0 0 0 -0.2376 6.7923 3.4121 H 0 0 0 0 0 0 2.2230 -2.2453 -1.9011 H 0 0 0 0 0 0 2.2568 -2.5255 -0.1637 H 0 0 0 0 0 0 0.8734 -1.7274 -0.8987 H 0 0 0 0 0 0 0.5649 0.9133 -0.5325 N 0 3 0 0 0 0 -0.1880 0.2470 -0.6506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 38 2 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 16 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00627273 > -19.164 > 6.86529e-05 > 1 > ZINC00627273-496 $$$$ ZINC00628111 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7227 1.8417 -0.4085 C 0 0 0 0 0 0 2.4210 1.2324 -0.1327 N 0 0 0 0 0 0 1.2419 2.0158 -0.2529 C 0 0 0 0 0 0 0.0478 1.4354 0.0062 C 0 0 0 0 0 0 -0.0716 0.0364 0.4140 C 0 0 0 0 0 0 -1.1453 -0.5032 0.6675 O 0 0 0 0 0 0 1.1114 -0.6015 0.4905 N 0 0 0 0 0 0 1.0850 -1.5685 0.7657 H 0 0 0 0 0 0 2.3427 -0.0836 0.2410 C 0 0 0 0 0 0 3.3359 -0.7985 0.3573 O 0 0 0 0 0 0 -0.9340 2.4047 -0.1805 N 0 0 0 0 0 0 -0.2476 3.5214 -0.5295 C 0 0 0 0 0 0 1.0779 3.3515 -0.5960 N 0 0 0 0 0 0 -1.0407 5.0583 -0.8580 S 0 0 0 0 0 0 0.2080 6.1544 -0.1291 C 0 0 0 0 0 0 -0.3732 7.5483 0.0361 C 0 0 0 0 0 0 -0.1827 8.4995 -0.9895 C 0 0 0 0 0 0 -0.7127 9.7983 -0.8650 C 0 0 0 0 0 0 -1.4404 10.1529 0.2865 C 0 0 0 0 0 0 -1.6397 9.2065 1.3099 C 0 0 0 0 0 0 -1.1120 7.9057 1.1901 C 0 0 0 0 0 0 -1.3926 6.7741 2.4669 Cl 0 0 0 0 0 0 -2.3738 2.2670 -0.0080 C 0 0 0 0 0 0 -2.7814 2.4086 1.4440 C 0 0 0 0 0 0 -3.4613 3.4532 1.9408 C 0 0 0 0 0 0 4.2380 1.2980 -1.2016 H 0 0 0 0 0 0 3.6388 2.8818 -0.7235 H 0 0 0 0 0 0 4.3508 1.8148 0.4828 H 0 0 0 0 0 0 0.5380 5.7610 0.8327 H 0 0 0 0 0 0 1.0872 6.1801 -0.7736 H 0 0 0 0 0 0 0.3688 8.2321 -1.8794 H 0 0 0 0 0 0 -0.5632 10.5211 -1.6545 H 0 0 0 0 0 0 -1.8494 11.1481 0.3837 H 0 0 0 0 0 0 -2.2026 9.4761 2.1913 H 0 0 0 0 0 0 -2.8890 3.0088 -0.6188 H 0 0 0 0 0 0 -2.6945 1.2956 -0.3844 H 0 0 0 0 0 0 -2.4890 1.6019 2.1022 H 0 0 0 0 0 0 -3.7240 3.5002 2.9877 H 0 0 0 0 0 0 -3.7629 4.2796 1.3126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 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 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00628111 > -30.3412 > 0.000128303 > 1 > ZINC00628111-497 $$$$ ZINC00628111 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5950 2.8553 0.6144 C 0 0 0 0 0 0 2.2825 2.2544 0.8754 N 0 0 0 0 0 0 1.1449 2.6389 0.1190 C 0 0 0 0 0 0 -0.0683 2.1019 0.3603 C 0 0 0 0 0 0 -0.2251 1.0884 1.4460 C 0 0 0 0 0 0 -1.3046 0.5780 1.7205 O 0 0 0 0 0 0 0.9189 0.8028 2.0940 N 0 0 0 0 0 0 0.8537 0.1231 2.8362 H 0 0 0 0 0 0 2.1489 1.3276 1.8733 C 0 0 0 0 0 0 3.0967 0.9727 2.5611 O 0 0 0 0 0 0 -0.9718 2.6740 -0.4984 N 0 0 0 0 0 0 -0.2995 3.5754 -1.2489 C 0 0 0 0 0 0 -0.9867 4.6335 -2.4825 S 0 0 0 0 0 0 -0.2658 6.2885 -2.2502 C 0 0 0 0 0 0 -0.3259 6.6924 -0.7828 C 0 0 0 0 0 0 -1.5842 6.9918 -0.2173 C 0 0 0 0 0 0 -1.6900 7.3679 1.1349 C 0 0 0 0 0 0 -0.5348 7.4527 1.9333 C 0 0 0 0 0 0 0.7244 7.1556 1.3791 C 0 0 0 0 0 0 0.8349 6.7743 0.0276 C 0 0 0 0 0 0 2.3978 6.3639 -0.5883 Cl 0 0 0 0 0 0 -2.4191 2.4327 -0.6019 C 0 0 0 0 0 0 -3.2002 3.2558 0.3997 C 0 0 0 0 0 0 -4.0010 4.2804 0.0717 C 0 0 0 0 0 0 3.6130 3.4713 -0.2839 H 0 0 0 0 0 0 3.8990 3.4832 1.4542 H 0 0 0 0 0 0 4.3579 2.0836 0.4892 H 0 0 0 0 0 0 0.7477 6.3088 -2.6474 H 0 0 0 0 0 0 -0.8363 7.0052 -2.8428 H 0 0 0 0 0 0 -2.4791 6.9365 -0.8223 H 0 0 0 0 0 0 -2.6579 7.6021 1.5575 H 0 0 0 0 0 0 -0.6149 7.7539 2.9688 H 0 0 0 0 0 0 1.6091 7.2273 1.9958 H 0 0 0 0 0 0 -2.7514 2.6471 -1.6191 H 0 0 0 0 0 0 -2.6161 1.3726 -0.4352 H 0 0 0 0 0 0 -3.0948 2.9817 1.4408 H 0 0 0 0 0 0 -4.5389 4.8317 0.8303 H 0 0 0 0 0 0 -4.1373 4.5853 -0.9564 H 0 0 0 0 0 0 0.9974 3.5490 -0.8909 N 0 3 0 0 0 0 1.7137 4.1491 -1.2819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 39 2 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 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 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00628111 > -22.1771 > 0.000155246 > 1 > ZINC00628111-498 $$$$ ZINC00629127 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 9.1391 -4.7807 1.8026 C 0 0 0 0 0 0 7.8131 -4.3210 2.0230 O 0 0 0 0 0 0 7.2340 -3.5268 1.0536 C 0 0 0 0 0 0 7.8700 -3.1380 -0.1500 C 0 0 0 0 0 0 7.1892 -2.3329 -1.0817 C 0 0 0 0 0 0 5.8763 -1.9017 -0.8220 C 0 0 0 0 0 0 5.2319 -2.2655 0.3800 C 0 0 0 0 0 0 5.9177 -3.0885 1.3031 C 0 0 0 0 0 0 5.3330 -3.4923 2.4649 O 0 0 0 0 0 0 3.8078 -1.8063 0.6559 C 0 0 0 0 0 0 3.4905 -0.4892 0.1174 N 0 0 0 0 0 0 2.2899 0.1206 0.1133 C 0 0 0 0 0 0 1.1256 -0.5270 0.5825 C 0 0 0 0 0 0 -0.1129 0.1425 0.5699 C 0 0 0 0 0 0 -0.2028 1.4628 0.0923 C 0 0 0 0 0 0 0.9585 2.1112 -0.4019 C 0 0 0 0 0 0 2.1967 1.4403 -0.3758 C 0 0 0 0 0 0 0.9040 3.3932 -0.9017 O 0 0 0 0 0 0 -0.4085 3.8470 -1.2134 C 0 0 0 0 0 0 -1.3574 3.5077 -0.0534 C 0 0 0 0 0 0 -1.4248 2.0952 0.1077 O 0 0 0 0 0 0 8.1019 -1.7969 -2.8008 Br 0 0 0 0 0 0 9.8404 -3.9496 1.7160 H 0 0 0 0 0 0 9.4547 -5.3902 2.6494 H 0 0 0 0 0 0 9.2026 -5.4020 0.9082 H 0 0 0 0 0 0 8.8753 -3.4466 -0.3887 H 0 0 0 0 0 0 5.3649 -1.2983 -1.5573 H 0 0 0 0 0 0 5.9541 -4.0266 2.9426 H 0 0 0 0 0 0 3.6309 -1.7905 1.7326 H 0 0 0 0 0 0 3.1299 -2.5496 0.2344 H 0 0 0 0 0 0 4.2918 0.0813 -0.1089 H 0 0 0 0 0 0 1.1634 -1.5368 0.9619 H 0 0 0 0 0 0 -0.9978 -0.3552 0.9370 H 0 0 0 0 0 0 3.0717 1.9520 -0.7469 H 0 0 0 0 0 0 -0.3797 4.9240 -1.3787 H 0 0 0 0 0 0 -0.7497 3.3859 -2.1414 H 0 0 0 0 0 0 -1.0178 3.9709 0.8741 H 0 0 0 0 0 0 -2.3585 3.8879 -0.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 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 34 1 0 0 0 18 19 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 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00629127 > 2.85997 > 9.67151e-05 > 1 > ZINC00629127-499 $$$$ ZINC00629315 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.5564 -0.8201 0.9119 C 0 0 0 0 0 0 -0.1667 0.0334 -0.1119 C 0 0 0 0 0 0 -0.8935 -0.5128 -1.1005 C 0 0 0 0 0 0 -0.0183 1.5393 0.0416 C 0 0 0 0 0 0 -0.6591 2.0491 1.2493 N 0 0 0 0 0 0 -0.0819 2.3315 2.4873 C 0 0 0 0 0 0 1.3053 2.2136 2.9411 C 0 0 0 0 0 0 2.2227 1.8235 2.2248 O 0 0 0 0 0 0 1.4820 2.5753 4.2255 N 0 0 0 0 0 0 2.4188 2.5111 4.5863 H 0 0 0 0 0 0 0.5360 3.0195 5.0932 C 0 0 0 0 0 0 0.8571 3.3118 6.2431 O 0 0 0 0 0 0 -0.7520 3.1221 4.6385 N 0 0 0 0 0 0 -1.0713 2.7675 3.3006 C 0 0 0 0 0 0 -2.2881 2.7845 2.6330 N 0 0 0 0 0 0 -1.9742 2.3426 1.4099 C 0 0 0 0 0 0 -3.1474 2.1570 0.1043 S 0 0 0 0 0 0 -4.6713 2.5438 1.0112 C 0 0 0 0 0 0 -5.8587 2.4009 0.0784 C 0 0 0 0 0 0 -6.3163 3.5112 -0.6628 C 0 0 0 0 0 0 -7.4146 3.3748 -1.5349 C 0 0 0 0 0 0 -8.0563 2.1294 -1.6716 C 0 0 0 0 0 0 -7.5991 1.0187 -0.9377 C 0 0 0 0 0 0 -6.5010 1.1526 -0.0650 C 0 0 0 0 0 0 -9.1110 1.9995 -2.5097 F 0 0 0 0 0 0 -1.8103 3.5954 5.5318 C 0 0 0 0 0 0 0.1683 -0.6320 1.9128 H 0 0 0 0 0 0 0.4393 -1.8835 0.7010 H 0 0 0 0 0 0 1.6229 -0.5920 0.9090 H 0 0 0 0 0 0 -0.9903 -1.5839 -1.2030 H 0 0 0 0 0 0 -1.4083 0.1018 -1.8255 H 0 0 0 0 0 0 1.0372 1.8068 0.0330 H 0 0 0 0 0 0 -0.4511 2.0483 -0.8208 H 0 0 0 0 0 0 -4.7789 1.8684 1.8610 H 0 0 0 0 0 0 -4.6215 3.5593 1.4061 H 0 0 0 0 0 0 -5.8239 4.4682 -0.5684 H 0 0 0 0 0 0 -7.7670 4.2224 -2.1035 H 0 0 0 0 0 0 -8.0926 0.0648 -1.0498 H 0 0 0 0 0 0 -6.1504 0.2942 0.4896 H 0 0 0 0 0 0 -1.9081 2.9301 6.3906 H 0 0 0 0 0 0 -1.5769 4.5941 5.9034 H 0 0 0 0 0 0 -2.7817 3.6456 5.0401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 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 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00629315 > -35.7013 > 6.23716e-05 > 1 > ZINC00629315-500 $$$$ ZINC00644623 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.2390 7.5550 5.7074 C 0 0 0 0 0 0 1.2414 6.8963 4.3269 C 0 0 0 0 0 0 1.4190 5.4977 4.4999 O 0 0 0 0 0 0 1.4524 4.6976 3.3796 C 0 0 0 0 0 0 1.6316 3.3149 3.5943 C 0 0 0 0 0 0 1.6756 2.4164 2.5100 C 0 0 0 0 0 0 1.5397 2.9050 1.1981 C 0 0 0 0 0 0 1.3634 4.2814 0.9634 C 0 0 0 0 0 0 1.3193 5.1771 2.0508 C 0 0 0 0 0 0 1.5632 1.7553 -0.1761 S 0 0 0 0 0 0 2.4676 0.6407 0.1382 O 0 0 0 0 0 0 1.6529 2.4890 -1.4469 O 0 0 0 0 0 0 -0.0105 1.0562 -0.1370 N 0 0 0 0 0 0 -1.2012 1.6629 0.0068 C 0 0 0 0 0 0 -1.4514 2.9159 -0.5950 C 0 0 0 0 0 0 -2.6992 3.5468 -0.4360 C 0 0 0 0 0 0 -3.7081 2.9263 0.3209 C 0 0 0 0 0 0 -3.4712 1.6729 0.9143 C 0 0 0 0 0 0 -2.2224 1.0336 0.7598 C 0 0 0 0 0 0 -1.9923 -0.3180 1.4158 C 0 0 0 0 0 0 -5.4972 3.8313 0.5535 Br 0 0 0 0 0 0 1.1050 8.6336 5.6258 H 0 0 0 0 0 0 0.4316 7.1620 6.3255 H 0 0 0 0 0 0 2.1790 7.3718 6.2282 H 0 0 0 0 0 0 2.0504 7.3118 3.7240 H 0 0 0 0 0 0 0.2962 7.1011 3.8216 H 0 0 0 0 0 0 1.7364 2.9435 4.6034 H 0 0 0 0 0 0 1.8132 1.3579 2.6751 H 0 0 0 0 0 0 1.2615 4.6420 -0.0498 H 0 0 0 0 0 0 1.1823 6.2263 1.8383 H 0 0 0 0 0 0 0.0195 0.0825 0.1132 H 0 0 0 0 0 0 -0.6960 3.4007 -1.1960 H 0 0 0 0 0 0 -2.8866 4.5042 -0.8988 H 0 0 0 0 0 0 -4.2590 1.2092 1.4893 H 0 0 0 0 0 0 -1.1415 -0.2728 2.0966 H 0 0 0 0 0 0 -2.8625 -0.6355 1.9911 H 0 0 0 0 0 0 -1.7955 -1.0795 0.6605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00644623 > -18.2449 > 9.21253e-05 > 1 > ZINC00644623-501 $$$$ ZINC00644645 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.8914 -0.8675 2.8103 C 0 0 0 0 0 0 -3.3500 0.4684 2.2848 C 0 0 1 0 0 0 -2.3266 0.2963 1.9460 H 0 0 0 0 0 0 -4.1589 0.9979 1.1125 C 0 0 0 0 0 0 -5.5091 1.3722 1.2878 C 0 0 0 0 0 0 -6.2487 1.8888 0.2062 C 0 0 0 0 0 0 -5.6411 2.0371 -1.0554 C 0 0 0 0 0 0 -4.2943 1.6675 -1.2351 C 0 0 0 0 0 0 -3.5550 1.1488 -0.1542 C 0 0 0 0 0 0 -3.3279 1.4478 3.3661 N 0 0 1 0 0 0 -1.8147 2.0280 3.9216 S 0 0 0 0 0 0 -0.9485 0.8554 4.1184 O 0 0 0 0 0 0 -2.0875 2.9531 5.0296 O 0 0 0 0 0 0 -1.1980 2.9776 2.5223 C 0 0 0 0 0 0 0.1341 2.7522 2.1250 C 0 0 0 0 0 0 0.6755 3.4274 1.0061 C 0 0 0 0 0 0 -0.1486 4.3289 0.2979 C 0 0 0 0 0 0 -1.4803 4.5538 0.6958 C 0 0 0 0 0 0 -2.0305 3.8794 1.8140 C 0 0 0 0 0 0 -3.3327 4.0608 2.2381 O 0 0 0 0 0 0 -4.2125 4.8228 1.4227 C 0 0 0 0 0 0 0.4640 5.1723 -1.0786 Cl 0 0 0 0 0 0 1.9682 3.2528 0.5581 O 0 0 0 0 0 0 2.8222 2.3752 1.2783 C 0 0 0 0 0 0 -3.8956 -1.6229 2.0242 H 0 0 0 0 0 0 -3.2717 -1.2433 3.6254 H 0 0 0 0 0 0 -4.9100 -0.7727 3.1866 H 0 0 0 0 0 0 -5.9806 1.2628 2.2543 H 0 0 0 0 0 0 -7.2830 2.1695 0.3445 H 0 0 0 0 0 0 -6.2092 2.4308 -1.8860 H 0 0 0 0 0 0 -3.8287 1.7794 -2.2039 H 0 0 0 0 0 0 -2.5219 0.8703 -0.3045 H 0 0 0 0 0 0 -3.9149 2.2561 3.1571 H 0 0 0 0 0 0 0.7175 2.0493 2.6991 H 0 0 0 0 0 0 -2.0601 5.2556 0.1171 H 0 0 0 0 0 0 -5.2158 4.7875 1.8473 H 0 0 0 0 0 0 -4.2717 4.4195 0.4108 H 0 0 0 0 0 0 -3.9097 5.8697 1.3792 H 0 0 0 0 0 0 2.9559 2.7042 2.3098 H 0 0 0 0 0 0 2.4427 1.3525 1.2705 H 0 0 0 0 0 0 3.8051 2.3642 0.8072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 22 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00644645 > 2_S_10_4_1_3 > -3.01811 > 9.40778e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_33 > 2_S_10_4_1_3 > 10_S_11_2_33 > ZINC00644645-502 $$$$ ZINC00644646 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.5802 0.0208 -2.9441 C 0 0 0 0 0 0 -2.6629 0.5442 -1.9873 C 0 0 2 0 0 0 -2.7915 -0.1812 -1.1827 H 0 0 0 0 0 0 -4.0001 0.6960 -2.6931 C 0 0 0 0 0 0 -4.1543 1.6327 -3.7389 C 0 0 0 0 0 0 -5.3968 1.7762 -4.3864 C 0 0 0 0 0 0 -6.4928 0.9862 -3.9899 C 0 0 0 0 0 0 -6.3458 0.0539 -2.9449 C 0 0 0 0 0 0 -5.1031 -0.0904 -2.2977 C 0 0 0 0 0 0 -2.2517 1.8227 -1.4107 N 0 0 2 0 0 0 -1.7048 1.8875 0.2161 S 0 0 0 0 0 0 -2.6247 1.0734 1.0226 O 0 0 0 0 0 0 -1.5288 3.3148 0.5214 O 0 0 0 0 0 0 -0.0774 1.1081 0.1512 C 0 0 0 0 0 0 1.0272 1.9678 -0.0141 C 0 0 0 0 0 0 2.3442 1.4551 -0.0652 C 0 0 0 0 0 0 2.5294 0.0611 0.0508 C 0 0 0 0 0 0 1.4281 -0.8004 0.2125 C 0 0 0 0 0 0 0.1051 -0.2941 0.2650 C 0 0 0 0 0 0 -1.0001 -1.1101 0.3913 O 0 0 0 0 0 0 -0.8076 -2.4918 0.6577 C 0 0 0 0 0 0 4.1166 -0.6162 -0.0109 Cl 0 0 0 0 0 0 3.4670 2.2401 -0.2253 O 0 0 0 0 0 0 3.3032 3.6491 -0.3012 C 0 0 0 0 0 0 -1.8766 -0.9374 -3.3718 H 0 0 0 0 0 0 -1.4045 0.7098 -3.7703 H 0 0 0 0 0 0 -0.6297 -0.1312 -2.4359 H 0 0 0 0 0 0 -3.3180 2.2432 -4.0481 H 0 0 0 0 0 0 -5.5098 2.4933 -5.1868 H 0 0 0 0 0 0 -7.4468 1.0972 -4.4849 H 0 0 0 0 0 0 -7.1879 -0.5490 -2.6368 H 0 0 0 0 0 0 -5.0037 -0.8035 -1.4917 H 0 0 0 0 0 0 -2.9949 2.5098 -1.5255 H 0 0 0 0 0 0 0.8324 3.0252 -0.1000 H 0 0 0 0 0 0 1.6335 -1.8566 0.2868 H 0 0 0 0 0 0 -0.3257 -2.9961 -0.1808 H 0 0 0 0 0 0 -0.2195 -2.6479 1.5632 H 0 0 0 0 0 0 -1.7778 -2.9645 0.8110 H 0 0 0 0 0 0 4.2812 4.1191 -0.4047 H 0 0 0 0 0 0 2.7075 3.9359 -1.1688 H 0 0 0 0 0 0 2.8412 4.0476 0.6032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 22 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 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00644646 > 2_R_10_4_1_3 > 1.88604 > 5.68906e-05 > 1 > 2_R_10_4_1_3 > 10_R_11_2_33 > 2_R_10_4_1_3 > 10_R_11_2_33 > ZINC00644646-503 $$$$ ZINC00644647 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.4716 1.3840 -0.0561 C 0 0 0 0 0 0 -0.9756 1.7538 1.3352 C 0 0 0 0 0 0 -0.0561 1.9680 2.4010 C 0 0 0 0 0 0 -0.5553 2.3537 3.6753 C 0 0 0 0 0 0 -1.9402 2.4953 3.8783 C 0 0 0 0 0 0 -2.8429 2.2565 2.8300 C 0 0 0 0 0 0 -2.3717 1.8841 1.5489 C 0 0 0 0 0 0 -3.2126 1.6377 0.4833 O 0 0 0 0 0 0 -4.6141 1.7701 0.6727 C 0 0 0 0 0 0 0.5131 2.6765 5.1003 S 0 0 0 0 0 0 1.7083 3.4206 4.6786 O 0 0 0 0 0 0 -0.2953 3.1290 6.2422 O 0 0 0 0 0 0 1.1034 1.1177 5.5475 N 0 0 0 0 0 0 0.4352 -0.0380 5.7014 C 0 0 0 0 0 0 -0.9280 -0.0652 6.0713 C 0 0 0 0 0 0 -1.6001 -1.2939 6.2177 C 0 0 0 0 0 0 -0.9136 -2.5026 6.0020 C 0 0 0 0 0 0 0.4472 -2.4830 5.6453 C 0 0 0 0 0 0 1.1209 -1.2546 5.4990 C 0 0 0 0 0 0 -1.8780 -4.2635 6.2087 Br 0 0 0 0 0 0 1.4435 1.8002 2.1669 C 0 0 0 0 0 0 -0.1264 0.3503 -0.0696 H 0 0 0 0 0 0 0.3514 2.0332 -0.3549 H 0 0 0 0 0 0 -1.2372 1.4856 -0.8245 H 0 0 0 0 0 0 -2.3133 2.7898 4.8480 H 0 0 0 0 0 0 -3.8951 2.3736 3.0376 H 0 0 0 0 0 0 -4.8842 2.7881 0.9566 H 0 0 0 0 0 0 -5.1252 1.5439 -0.2630 H 0 0 0 0 0 0 -4.9830 1.0723 1.4255 H 0 0 0 0 0 0 2.1068 1.0613 5.4972 H 0 0 0 0 0 0 -1.4697 0.8496 6.2607 H 0 0 0 0 0 0 -2.6420 -1.3117 6.5011 H 0 0 0 0 0 0 0.9714 -3.4134 5.4848 H 0 0 0 0 0 0 2.1653 -1.2597 5.2228 H 0 0 0 0 0 0 1.8976 2.7675 1.9496 H 0 0 0 0 0 0 1.9456 1.3786 3.0347 H 0 0 0 0 0 0 1.6708 1.1247 1.3442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00644647 > -3.8 > 9.76497e-05 > 1 > ZINC00644647-504 $$$$ ZINC00645598 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.3556 -2.4513 4.6364 C 0 0 0 0 0 0 3.2073 -1.4724 4.9230 C 0 0 0 0 0 0 3.7073 -0.1963 5.6160 C 0 0 0 0 0 0 2.4216 -1.1485 3.6594 C 0 0 0 0 0 0 1.0554 -1.4972 3.5696 C 0 0 0 0 0 0 0.3212 -1.1991 2.4044 C 0 0 0 0 0 0 0.9558 -0.5496 1.3284 C 0 0 0 0 0 0 2.3171 -0.2010 1.4047 C 0 0 0 0 0 0 3.0491 -0.5007 2.5707 C 0 0 0 0 0 0 0.0260 -0.1346 -0.1458 S 0 0 0 0 0 0 -1.3202 -0.7214 -0.0784 O 0 0 0 0 0 0 0.8840 -0.3060 -1.3262 O 0 0 0 0 0 0 -0.1923 1.5719 -0.0195 N 0 0 0 0 0 0 -0.6368 2.3060 1.0175 C 0 0 0 0 0 0 -1.5088 1.7667 1.9904 C 0 0 0 0 0 0 -1.9514 2.5576 3.0682 C 0 0 0 0 0 0 -1.5307 3.8949 3.1773 C 0 0 0 0 0 0 -0.6724 4.4431 2.2058 C 0 0 0 0 0 0 -0.2297 3.6532 1.1278 C 0 0 0 0 0 0 -0.0773 6.3667 2.3707 Br 0 0 0 0 0 0 -1.9545 4.6637 4.2203 O 0 0 0 0 0 0 4.8768 -2.7249 5.5541 H 0 0 0 0 0 0 3.9803 -3.3709 4.1860 H 0 0 0 0 0 0 5.0914 -2.0248 3.9544 H 0 0 0 0 0 0 2.5291 -1.9698 5.6184 H 0 0 0 0 0 0 2.8763 0.4683 5.8553 H 0 0 0 0 0 0 4.2185 -0.4313 6.5500 H 0 0 0 0 0 0 4.4054 0.3584 4.9889 H 0 0 0 0 0 0 0.5627 -1.9952 4.3925 H 0 0 0 0 0 0 -0.7235 -1.4643 2.3302 H 0 0 0 0 0 0 2.7887 0.2927 0.5676 H 0 0 0 0 0 0 4.0941 -0.2320 2.6260 H 0 0 0 0 0 0 0.2619 2.0654 -0.7706 H 0 0 0 0 0 0 -1.8608 0.7482 1.9182 H 0 0 0 0 0 0 -2.6181 2.1390 3.8080 H 0 0 0 0 0 0 0.4301 4.0947 0.3961 H 0 0 0 0 0 0 -1.6102 5.5456 4.1681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00645598 > -15.5624 > 5.26939e-05 > 1 > ZINC00645598-505 $$$$ ZINC00647463 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7053 4.9308 -2.2151 C 0 0 0 0 0 0 -0.6956 5.6739 -1.0054 O 0 0 0 0 0 0 -0.4935 5.0222 0.1955 C 0 0 0 0 0 0 -0.3581 3.6102 0.2745 C 0 0 0 0 0 0 -0.1573 2.9548 1.5134 C 0 0 0 0 0 0 -0.0938 3.7325 2.6841 C 0 0 0 0 0 0 -0.2265 5.1281 2.6212 C 0 0 0 0 0 0 -0.4257 5.7923 1.3919 C 0 0 0 0 0 0 -0.5502 7.2746 1.4485 C 0 0 0 0 0 0 -0.6869 8.0694 0.4656 N 0 0 0 0 0 0 -0.7713 9.4468 0.6896 C 0 0 0 0 0 0 -1.7438 10.1754 -0.0237 C 0 0 0 0 0 0 -1.8748 11.5651 0.1576 C 0 0 0 0 0 0 -1.0178 12.2447 1.0443 C 0 0 0 0 0 0 -0.0128 11.5361 1.7415 C 0 0 0 0 0 0 0.0997 10.1410 1.5646 C 0 0 0 0 0 0 0.9099 12.2354 2.6929 C 0 0 0 0 0 0 1.3506 11.6877 3.6962 O 0 0 0 0 0 0 1.2826 13.4612 2.3492 N 0 0 0 0 0 0 0.1897 2.8498 4.4795 Br 0 0 0 0 0 0 -0.0190 1.5897 1.6551 O 0 0 0 0 0 0 -0.0728 0.7751 0.4936 C 0 0 0 0 0 0 0.2388 4.4071 -2.3711 H 0 0 0 0 0 0 -1.5287 4.2159 -2.2382 H 0 0 0 0 0 0 -0.8424 5.6153 -3.0521 H 0 0 0 0 0 0 -0.4110 3.0201 -0.6239 H 0 0 0 0 0 0 -0.1708 5.6878 3.5435 H 0 0 0 0 0 0 -0.5227 7.6870 2.4618 H 0 0 0 0 0 0 -2.4030 9.6602 -0.7076 H 0 0 0 0 0 0 -2.6380 12.1064 -0.3819 H 0 0 0 0 0 0 -1.1443 13.3074 1.1891 H 0 0 0 0 0 0 0.8729 9.6119 2.1038 H 0 0 0 0 0 0 0.9599 13.8534 1.4814 H 0 0 0 0 0 0 1.9290 13.9434 2.9512 H 0 0 0 0 0 0 0.0563 -0.2682 0.7815 H 0 0 0 0 0 0 0.7259 1.0242 -0.2063 H 0 0 0 0 0 0 -1.0370 0.8603 -0.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00647463 > -5.14815 > 0.000203242 > 1 > ZINC00647463-506 $$$$ ZINC00649848 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5178 1.6863 -11.1059 C 0 0 0 0 0 0 -1.4868 2.5639 -10.3909 C 0 0 0 0 0 0 -1.3495 2.1233 -9.0513 O 0 0 0 0 0 0 -0.4870 2.7542 -8.2316 C 0 0 0 0 0 0 0.2030 3.7142 -8.5790 O 0 0 0 0 0 0 -0.4540 2.1716 -6.8581 C 0 0 0 0 0 0 0.4116 2.7281 -5.8906 C 0 0 0 0 0 0 0.4674 2.1996 -4.5864 C 0 0 0 0 0 0 -0.3360 1.0987 -4.2232 C 0 0 0 0 0 0 -1.2133 0.5445 -5.1856 C 0 0 0 0 0 0 -1.2676 1.0741 -6.4897 C 0 0 0 0 0 0 -0.2369 0.6357 -2.8832 N 0 0 0 0 0 0 -0.6446 -0.5275 -2.3441 C 0 0 0 0 0 0 -1.1058 -1.4633 -2.9945 O 0 0 0 0 0 0 -0.4145 -0.6575 -0.8838 C 0 0 0 0 0 0 -0.0231 -1.7921 -0.2325 C 0 0 0 0 0 0 0.0648 -1.4139 1.1328 C 0 0 0 0 0 0 -0.2513 -0.1346 1.3072 N 0 0 0 0 0 0 -0.5634 0.3355 0.0744 N 0 0 0 0 0 0 -0.9972 1.7160 -0.0496 C 0 0 0 0 0 0 0.4230 -3.7303 -1.0327 I 0 0 0 0 0 0 -3.4902 1.7458 -10.6164 H 0 0 0 0 0 0 -2.6445 2.0024 -12.1413 H 0 0 0 0 0 0 -2.2068 0.6413 -11.1108 H 0 0 0 0 0 0 -1.8044 3.6076 -10.4071 H 0 0 0 0 0 0 -0.5240 2.5052 -10.9008 H 0 0 0 0 0 0 1.0414 3.5683 -6.1490 H 0 0 0 0 0 0 1.1425 2.6490 -3.8725 H 0 0 0 0 0 0 -1.8617 -0.2863 -4.9495 H 0 0 0 0 0 0 -1.9451 0.6242 -7.2013 H 0 0 0 0 0 0 0.2422 1.2472 -2.2433 H 0 0 0 0 0 0 0.3500 -2.0119 1.9864 H 0 0 0 0 0 0 -0.1652 2.3387 -0.3778 H 0 0 0 0 0 0 -1.8161 1.7909 -0.7658 H 0 0 0 0 0 0 -1.3515 2.0868 0.9136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00649848 > 24.684 > 9.64607e-05 > 1 > ZINC00649848-507 $$$$ ZINC00653432 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.2937 2.5528 1.7612 C 0 0 0 0 0 0 3.0218 1.9315 2.2508 C 0 0 0 0 0 0 2.6029 0.6328 2.1201 C 0 0 0 0 0 0 1.3746 0.5535 2.7832 N 0 0 0 0 0 0 0.5146 -0.4838 3.0383 C 0 0 0 0 0 0 -0.6682 -0.2509 3.6957 C 0 0 0 0 0 0 -1.0017 1.0512 4.1294 C 0 0 0 0 0 0 -0.1366 2.0968 3.9066 C 0 0 0 0 0 0 1.0874 1.8727 3.2272 C 0 0 0 0 0 0 2.0728 2.7017 2.9082 N 0 0 0 0 0 0 -1.9324 -1.7844 4.0425 Br 0 0 0 0 0 0 3.2459 -0.5282 1.4760 C 0 0 0 0 0 0 4.4611 -0.6869 1.5464 O 0 0 0 0 0 0 2.4352 -1.3164 0.7579 N 0 0 0 0 0 0 2.7846 -2.5007 0.1970 N 0 0 0 0 0 0 1.8489 -3.2832 -0.2216 C 0 0 0 0 0 0 0.4094 -2.9735 -0.1533 C 0 0 0 0 0 0 -0.4428 -3.7910 0.6155 C 0 0 0 0 0 0 -1.8091 -3.4728 0.7455 C 0 0 0 0 0 0 -2.3450 -2.3322 0.0978 C 0 0 0 0 0 0 -1.4919 -1.5342 -0.6892 C 0 0 0 0 0 0 -0.1259 -1.8490 -0.8181 C 0 0 0 0 0 0 -3.6615 -1.9388 0.1814 O 0 0 0 0 0 0 -4.5297 -2.6791 1.0276 C 0 0 0 0 0 0 5.1624 2.0629 2.2018 H 0 0 0 0 0 0 4.3828 2.4658 0.6785 H 0 0 0 0 0 0 4.3492 3.6118 2.0143 H 0 0 0 0 0 0 0.8007 -1.4805 2.7282 H 0 0 0 0 0 0 -1.9394 1.2239 4.6499 H 0 0 0 0 0 0 -0.3625 3.1023 4.2419 H 0 0 0 0 0 0 1.4608 -1.0748 0.6689 H 0 0 0 0 0 0 2.1338 -4.2541 -0.6287 H 0 0 0 0 0 0 -0.0486 -4.6561 1.1301 H 0 0 0 0 0 0 -2.4242 -4.1151 1.3573 H 0 0 0 0 0 0 -1.8941 -0.6687 -1.1960 H 0 0 0 0 0 0 0.5103 -1.2214 -1.4271 H 0 0 0 0 0 0 -5.5203 -2.2250 1.0120 H 0 0 0 0 0 0 -4.6347 -3.7099 0.6867 H 0 0 0 0 0 0 -4.1818 -2.6736 2.0614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00653432 > 3.97665 > 8.42578e-05 > 1 > ZINC00653432-508 $$$$ ZINC00653432 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.3652 2.4624 1.7576 C 0 0 0 0 0 0 3.0512 1.9399 2.2604 C 0 0 0 0 0 0 2.6153 0.6346 2.1284 C 0 0 0 0 0 0 1.3829 0.6385 2.7803 N 0 0 0 0 0 0 0.5477 -0.4426 3.0223 C 0 0 0 0 0 0 -0.6458 -0.2233 3.6763 C 0 0 0 0 0 0 -0.9912 1.0838 4.1067 C 0 0 0 0 0 0 -0.1247 2.1371 3.8868 C 0 0 0 0 0 0 1.0545 1.8428 3.2223 C 0 0 0 0 0 0 -1.8936 -1.7661 4.0308 Br 0 0 0 0 0 0 3.2485 -0.5514 1.5064 C 0 0 0 0 0 0 4.4465 -0.7570 1.6594 O 0 0 0 0 0 0 2.4492 -1.2986 0.7339 N 0 0 0 0 0 0 2.7896 -2.4845 0.1713 N 0 0 0 0 0 0 1.8505 -3.2582 -0.2589 C 0 0 0 0 0 0 0.4132 -2.9473 -0.1591 C 0 0 0 0 0 0 -0.4231 -3.7739 0.6176 C 0 0 0 0 0 0 -1.7800 -3.4430 0.8012 C 0 0 0 0 0 0 -2.3211 -2.2781 0.2036 C 0 0 0 0 0 0 -1.4868 -1.4735 -0.5967 C 0 0 0 0 0 0 -0.1318 -1.8051 -0.7853 C 0 0 0 0 0 0 -3.6232 -1.8608 0.3579 O 0 0 0 0 0 0 -4.5286 -2.7255 1.0309 C 0 0 0 0 0 0 5.2013 1.9628 2.2497 H 0 0 0 0 0 0 4.4764 2.2921 0.6858 H 0 0 0 0 0 0 4.4750 3.5326 1.9328 H 0 0 0 0 0 0 0.8645 -1.4365 2.7193 H 0 0 0 0 0 0 -1.9351 1.2419 4.6237 H 0 0 0 0 0 0 -0.3418 3.1483 4.2189 H 0 0 0 0 0 0 1.4943 -1.0179 0.5762 H 0 0 0 0 0 0 2.1295 -4.2206 -0.6909 H 0 0 0 0 0 0 -0.0241 -4.6586 1.0951 H 0 0 0 0 0 0 -2.3836 -4.0943 1.4161 H 0 0 0 0 0 0 -1.8990 -0.5975 -1.0774 H 0 0 0 0 0 0 0.4875 -1.1791 -1.4133 H 0 0 0 0 0 0 -5.5270 -2.2886 1.0099 H 0 0 0 0 0 0 -4.5866 -3.7006 0.5450 H 0 0 0 0 0 0 -4.2504 -2.8593 2.0770 H 0 0 0 0 0 0 2.0530 2.6677 2.9181 N 0 3 0 0 0 0 2.1164 3.6548 3.1372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 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 10 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 39 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00653432 > 51.439 > 4.72564e-05 > 1 > ZINC00653432-509 $$$$ ZINC00657984 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.5151 0.9542 1.4292 C 0 0 0 0 0 0 -0.1634 0.4947 0.9197 C 0 0 0 0 0 0 0.7706 1.4308 0.4419 C 0 0 0 0 0 0 2.0332 1.0197 -0.0319 C 0 0 0 0 0 0 2.3722 -0.3640 -0.0403 C 0 0 0 0 0 0 1.4315 -1.3036 0.4670 C 0 0 0 0 0 0 0.1760 -0.8692 0.9363 C 0 0 0 0 0 0 1.7512 -3.0031 0.5671 Cl 0 0 0 0 0 0 3.9672 -0.9673 -0.6726 S 0 0 0 0 0 0 4.6589 0.0553 -1.4702 O 0 0 0 0 0 0 4.6749 -1.6383 0.4273 O 0 0 0 0 0 0 3.5283 -2.2034 -1.7904 N 0 0 2 0 0 0 2.6950 -1.8778 -2.8639 N 0 0 0 0 0 0 3.1399 -2.2291 -4.0254 C 0 0 0 0 0 0 4.4413 -2.8497 -4.3538 C 0 0 0 0 0 0 5.6739 -2.3119 -3.8887 C 0 0 0 0 0 0 6.9074 -2.9101 -4.2335 C 0 0 0 0 0 0 6.8747 -4.0437 -5.0593 C 0 0 0 0 0 0 5.6860 -4.5623 -5.5276 C 0 0 0 0 0 0 4.4487 -3.9864 -5.1990 C 0 0 0 0 0 0 5.9375 -5.6464 -6.3045 O 0 0 0 0 0 0 7.3342 -5.7990 -6.3095 C 0 0 0 0 0 0 7.9102 -4.7853 -5.5266 O 0 0 0 0 0 0 3.0946 2.2843 -0.5454 Cl 0 0 0 0 0 0 -1.4606 1.1810 2.4945 H 0 0 0 0 0 0 -1.8459 1.8517 0.9051 H 0 0 0 0 0 0 -2.2724 0.1834 1.2818 H 0 0 0 0 0 0 0.5271 2.4841 0.4410 H 0 0 0 0 0 0 -0.5267 -1.5973 1.3168 H 0 0 0 0 0 0 3.1909 -3.0220 -1.2825 H 0 0 0 0 0 0 2.4725 -2.0651 -4.8720 H 0 0 0 0 0 0 5.6770 -1.4297 -3.2649 H 0 0 0 0 0 0 7.8435 -2.5067 -3.8770 H 0 0 0 0 0 0 3.5323 -4.4116 -5.5806 H 0 0 0 0 0 0 7.5979 -6.7735 -5.8967 H 0 0 0 0 0 0 7.7072 -5.7276 -7.3320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00657984 > 50.1813 > 0.000146196 > 1 > 12_S_9_13_30 > 12_S_9_13_30 > ZINC00657984-510 $$$$ ZINC00665494 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3409 7.2844 0.2323 C 0 0 0 0 0 0 0.7339 5.8077 0.1691 C 0 0 0 0 0 0 -0.3802 5.0720 -0.3116 O 0 0 0 0 0 0 -0.2648 3.7032 -0.4451 C 0 0 0 0 0 0 0.9152 2.9751 -0.1462 C 0 0 0 0 0 0 0.9678 1.5729 -0.3007 C 0 0 0 0 0 0 -0.1743 0.8920 -0.7744 C 0 0 0 0 0 0 -1.3501 1.6011 -1.0730 C 0 0 0 0 0 0 -1.3968 2.9979 -0.9089 C 0 0 0 0 0 0 -2.5528 3.6604 -1.2092 O 0 0 0 0 0 0 -2.9811 0.6200 -1.7519 Br 0 0 0 0 0 0 2.2224 0.8737 0.0295 C 0 0 0 0 0 0 2.4102 -0.2818 0.7089 C 0 0 0 0 0 0 1.4237 -1.1252 1.4209 C 0 0 0 0 0 0 0.2127 -0.9377 1.5314 O 0 0 0 0 0 0 2.1735 -2.2453 2.0071 C 0 0 0 0 0 0 1.6971 -3.3260 2.7712 C 0 0 0 0 0 0 2.6336 -4.2823 3.2255 C 0 0 0 0 0 0 4.0097 -4.1484 2.9165 C 0 0 0 0 0 0 4.4723 -3.0559 2.1482 C 0 0 0 0 0 0 3.5269 -2.1138 1.7041 C 0 0 0 0 0 0 3.7331 -0.9017 0.9017 C 0 0 0 0 0 0 4.8083 -0.4845 0.4701 O 0 0 0 0 0 0 1.1665 7.8951 0.5973 H 0 0 0 0 0 0 0.0583 7.6542 -0.7536 H 0 0 0 0 0 0 -0.5084 7.4323 0.8997 H 0 0 0 0 0 0 1.0193 5.4616 1.1636 H 0 0 0 0 0 0 1.5887 5.6844 -0.4976 H 0 0 0 0 0 0 1.7987 3.4801 0.2127 H 0 0 0 0 0 0 -0.1638 -0.1779 -0.9182 H 0 0 0 0 0 0 -3.2295 3.0621 -1.4916 H 0 0 0 0 0 0 3.1052 1.3312 -0.3965 H 0 0 0 0 0 0 0.6446 -3.4180 3.0021 H 0 0 0 0 0 0 2.2964 -5.1234 3.8146 H 0 0 0 0 0 0 4.7126 -4.8886 3.2719 H 0 0 0 0 0 0 5.5204 -2.9437 1.9069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC00665494 > 33.4654 > 3.7518e-05 > 1 > ZINC00665494-511 $$$$ ZINC00667522 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9834 -2.4113 -1.1388 C 0 0 0 0 0 0 1.6975 -1.7937 0.2364 C 0 0 0 0 0 0 1.0597 -0.4915 0.1177 N 0 0 0 0 0 0 -0.2755 -0.1180 0.2010 C 0 0 0 0 0 0 -0.3209 1.2379 0.0576 C 0 0 0 0 0 0 1.0278 1.6359 -0.1303 C 0 0 0 0 0 0 1.8494 0.5907 -0.1026 N 0 0 0 0 0 0 -1.9361 2.4560 0.0477 Br 0 0 0 0 0 0 -1.4437 -1.0071 0.4087 C 0 0 0 0 0 0 -2.3969 -0.6420 1.0929 O 0 0 0 0 0 0 -1.3843 -2.1844 -0.2398 N 0 0 0 0 0 0 -2.2916 -3.2777 -0.2367 C 0 0 0 0 0 0 -3.6361 -3.1914 0.1960 C 0 0 0 0 0 0 -4.4676 -4.3255 0.1505 C 0 0 0 0 0 0 -3.9712 -5.5516 -0.3306 C 0 0 0 0 0 0 -2.6325 -5.6533 -0.7767 C 0 0 0 0 0 0 -1.8062 -4.5082 -0.7273 C 0 0 0 0 0 0 -2.0679 -6.9312 -1.2970 C 0 0 0 0 0 0 -0.9058 -7.0476 -1.6904 O 0 0 0 0 0 0 -2.9551 -7.9417 -1.2930 O 0 0 0 0 0 0 -2.5546 -9.2173 -1.7615 C 0 0 0 0 0 0 1.0753 -2.5503 -1.7241 H 0 0 0 0 0 0 2.6536 -1.7723 -1.7158 H 0 0 0 0 0 0 2.4660 -3.3833 -1.0344 H 0 0 0 0 0 0 2.6328 -1.6693 0.7853 H 0 0 0 0 0 0 1.0791 -2.4537 0.8452 H 0 0 0 0 0 0 1.4288 2.6261 -0.2921 H 0 0 0 0 0 0 -0.5362 -2.3269 -0.7637 H 0 0 0 0 0 0 -4.0599 -2.2673 0.5600 H 0 0 0 0 0 0 -5.4925 -4.2515 0.4847 H 0 0 0 0 0 0 -4.6314 -6.4071 -0.3545 H 0 0 0 0 0 0 -0.7830 -4.5854 -1.0681 H 0 0 0 0 0 0 -2.2387 -9.1667 -2.8043 H 0 0 0 0 0 0 -1.7284 -9.6082 -1.1662 H 0 0 0 0 0 0 -3.3868 -9.9175 -1.6910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00667522 > 21.4355 > 0.000101534 > 1 > ZINC00667522-512 $$$$ ZINC00670782 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.3837 6.1744 0.8262 C 0 0 0 0 0 0 4.4418 5.0170 -0.1647 C 0 0 0 0 0 0 5.3509 4.9940 -0.9922 O 0 0 0 0 0 0 3.3841 3.9686 -0.0730 C 0 0 0 0 0 0 3.4290 2.8656 -0.9543 C 0 0 0 0 0 0 2.4490 1.8557 -0.8980 C 0 0 0 0 0 0 1.4020 1.9286 0.0507 C 0 0 0 0 0 0 1.3475 3.0356 0.9233 C 0 0 0 0 0 0 2.3294 4.0444 0.8669 C 0 0 0 0 0 0 0.3663 0.9612 0.1550 N 0 0 0 0 0 0 0.3324 -0.3021 -0.3016 C 0 0 0 0 0 0 1.2781 -0.8922 -0.8186 O 0 0 0 0 0 0 -0.9551 -1.0252 -0.0317 C 0 0 0 0 0 0 -2.2018 -0.3661 -0.1289 C 0 0 0 0 0 0 -3.4003 -1.0668 0.1125 C 0 0 0 0 0 0 -3.3754 -2.4439 0.4478 C 0 0 0 0 0 0 -2.1278 -3.0998 0.5270 C 0 0 0 0 0 0 -0.9316 -2.3994 0.2837 C 0 0 0 0 0 0 -2.0307 -5.1819 1.0190 I 0 0 0 0 0 0 -4.5040 -3.1945 0.7003 O 0 0 0 0 0 0 -5.7723 -2.5665 0.5916 C 0 0 0 0 0 0 3.4611 6.7391 0.6968 H 0 0 0 0 0 0 4.4365 5.8020 1.8486 H 0 0 0 0 0 0 5.2246 6.8483 0.6627 H 0 0 0 0 0 0 4.2223 2.7875 -1.6854 H 0 0 0 0 0 0 2.5204 1.0372 -1.5993 H 0 0 0 0 0 0 0.5547 3.1194 1.6524 H 0 0 0 0 0 0 2.2546 4.8718 1.5567 H 0 0 0 0 0 0 -0.4478 1.2351 0.6788 H 0 0 0 0 0 0 -2.2532 0.6772 -0.4057 H 0 0 0 0 0 0 -4.3299 -0.5257 0.0272 H 0 0 0 0 0 0 0.0121 -2.9238 0.3414 H 0 0 0 0 0 0 -6.5530 -3.2956 0.8086 H 0 0 0 0 0 0 -5.8760 -1.7503 1.3076 H 0 0 0 0 0 0 -5.9456 -2.1893 -0.4171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00670782 > 17.1516 > 8.91545e-05 > 1 > ZINC00670782-513 $$$$ ZINC00672561 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.1113 3.6549 -0.5407 C 0 0 0 0 0 0 -3.7307 3.1130 -0.2086 C 0 0 0 0 0 0 -2.6398 4.0043 -0.1627 C 0 0 0 0 0 0 -1.3491 3.5347 0.1410 C 0 0 0 0 0 0 -1.1274 2.1662 0.4114 C 0 0 0 0 0 0 -2.2241 1.2758 0.3634 C 0 0 0 0 0 0 -3.5259 1.7342 0.0436 C 0 0 0 0 0 0 -4.6584 0.8733 0.0044 N 0 0 0 0 0 0 -4.7172 -0.4521 -0.2082 C 0 0 0 0 0 0 -3.7448 -1.1931 -0.3240 O 0 0 0 0 0 0 -6.1064 -1.0188 -0.2264 C 0 0 0 0 0 0 -7.1812 -0.3136 -0.8148 C 0 0 0 0 0 0 -8.4745 -0.8731 -0.8362 C 0 0 0 0 0 0 -8.7153 -2.1531 -0.2767 C 0 0 0 0 0 0 -7.6337 -2.8585 0.2942 C 0 0 0 0 0 0 -6.3428 -2.2999 0.3132 C 0 0 0 0 0 0 -7.9271 -4.6896 1.0970 Br 0 0 0 0 0 0 -9.9512 -2.7640 -0.2569 O 0 0 0 0 0 0 -11.0493 -2.0910 -0.8534 C 0 0 0 0 0 0 0.2262 1.6776 0.7447 N 0 3 0 0 0 0 0.3650 0.4932 1.0308 O 0 0 0 0 0 0 1.1515 2.4838 0.7258 O 0 5 0 0 0 0 -5.7938 3.5038 0.2961 H 0 0 0 0 0 0 -5.0783 4.7241 -0.7531 H 0 0 0 0 0 0 -5.5170 3.1559 -1.4213 H 0 0 0 0 0 0 -2.7836 5.0571 -0.3602 H 0 0 0 0 0 0 -0.5241 4.2324 0.1725 H 0 0 0 0 0 0 -2.0437 0.2348 0.5869 H 0 0 0 0 0 0 -5.5544 1.3240 0.0772 H 0 0 0 0 0 0 -7.0235 0.6532 -1.2708 H 0 0 0 0 0 0 -9.2672 -0.3027 -1.2951 H 0 0 0 0 0 0 -5.5291 -2.8633 0.7482 H 0 0 0 0 0 0 -10.8792 -1.9135 -1.9162 H 0 0 0 0 0 0 -11.9415 -2.7104 -0.7623 H 0 0 0 0 0 0 -11.2548 -1.1428 -0.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00672561 > 13.0978 > 0.000103965 > 1 > ZINC00672561-514 $$$$ ZINC00674437 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.2740 -0.2633 -1.3172 C 0 0 0 0 0 0 -1.1861 0.0505 -2.3269 C 0 0 0 0 0 0 -1.2480 -0.5116 -3.6195 C 0 0 0 0 0 0 -0.2458 -0.2279 -4.5640 C 0 0 0 0 0 0 0.8218 0.6188 -4.2193 C 0 0 0 0 0 0 0.8890 1.1829 -2.9308 C 0 0 0 0 0 0 -0.1164 0.9035 -1.9705 C 0 0 0 0 0 0 -0.1198 1.4166 -0.6916 O 0 0 0 0 0 0 0.9439 2.2888 -0.3070 C 0 0 0 0 0 0 0.7408 2.7424 1.1407 C 0 0 0 0 0 0 1.5788 3.4722 1.6649 O 0 0 0 0 0 0 -0.3691 2.2835 1.7440 N 0 0 0 0 0 0 -0.8598 2.4967 3.0606 C 0 0 0 0 0 0 -1.9287 1.6818 3.4883 C 0 0 0 0 0 0 -2.4813 1.8353 4.7752 C 0 0 0 0 0 0 -1.9761 2.8157 5.6611 C 0 0 0 0 0 0 -0.9115 3.6366 5.2277 C 0 0 0 0 0 0 -0.3579 3.4834 3.9416 C 0 0 0 0 0 0 -2.5341 3.0098 7.0310 C 0 0 0 0 0 0 -2.1258 3.8633 7.8165 O 0 0 0 0 0 0 -3.6716 2.0951 7.4717 C 0 0 0 0 0 0 -0.3401 -1.0355 -6.4115 Br 0 0 0 0 0 0 -2.7698 0.6546 -1.0002 H 0 0 0 0 0 0 -3.0292 -0.9301 -1.7339 H 0 0 0 0 0 0 -1.8445 -0.7443 -0.4381 H 0 0 0 0 0 0 -2.0626 -1.1639 -3.8978 H 0 0 0 0 0 0 1.5896 0.8342 -4.9476 H 0 0 0 0 0 0 1.7256 1.8271 -2.7080 H 0 0 0 0 0 0 1.9060 1.7793 -0.3783 H 0 0 0 0 0 0 0.9693 3.1728 -0.9459 H 0 0 0 0 0 0 -0.9038 1.6652 1.1514 H 0 0 0 0 0 0 -2.3338 0.9248 2.8326 H 0 0 0 0 0 0 -3.2959 1.1880 5.0638 H 0 0 0 0 0 0 -0.5103 4.3964 5.8847 H 0 0 0 0 0 0 0.4484 4.1422 3.6564 H 0 0 0 0 0 0 -3.3526 1.0537 7.4470 H 0 0 0 0 0 0 -3.9725 2.3378 8.4907 H 0 0 0 0 0 0 -4.5350 2.2218 6.8195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 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 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 12 1 0 0 0 12 13 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 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00674437 > 9.44157 > 0.000193212 > 1 > ZINC00674437-515 $$$$ ZINC00675652 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.3527 1.7279 0.6255 C 0 0 0 0 0 0 1.6449 2.1031 1.0471 C 0 0 0 0 0 0 2.7303 1.2242 0.8566 C 0 0 0 0 0 0 2.5150 -0.0254 0.2421 C 0 0 0 0 0 0 1.2259 -0.4051 -0.1790 C 0 0 0 0 0 0 0.1416 0.4748 0.0142 C 0 0 0 0 0 0 3.8906 -1.1403 -0.0339 S 0 0 0 0 0 0 5.0983 -0.6268 0.6285 O 0 0 0 0 0 0 3.4388 -2.5262 0.1502 O 0 0 0 0 0 0 4.1865 -1.0058 -1.7313 N 0 0 0 0 0 0 4.3551 0.0922 -2.4920 C 0 0 0 0 0 0 4.0561 0.0178 -3.8729 C 0 0 0 0 0 0 4.2063 1.1436 -4.7159 C 0 0 0 0 0 0 4.0022 1.4439 -6.1048 C 0 0 0 0 0 0 4.3561 2.7570 -6.2534 C 0 0 0 0 0 0 4.7530 3.3371 -5.0826 O 0 0 0 0 0 0 4.6732 2.3464 -4.1201 C 0 0 0 0 0 0 4.9874 2.4447 -2.7543 C 0 0 0 0 0 0 4.8323 1.3061 -1.9422 C 0 0 0 0 0 0 5.5536 3.9276 -2.0742 Cl 0 0 0 0 0 0 4.3104 3.5613 -7.5050 C 0 0 0 0 0 0 4.0791 2.6447 -8.7281 C 0 0 0 0 0 0 3.0898 1.4858 -8.4423 C 0 0 0 0 0 0 3.5174 0.6012 -7.2457 C 0 0 0 0 0 0 -0.4790 2.4025 0.7737 H 0 0 0 0 0 0 1.8039 3.0633 1.5171 H 0 0 0 0 0 0 3.7241 1.5009 1.1780 H 0 0 0 0 0 0 1.0808 -1.3688 -0.6452 H 0 0 0 0 0 0 -0.8505 0.1888 -0.3051 H 0 0 0 0 0 0 4.0524 -1.8848 -2.2039 H 0 0 0 0 0 0 3.6983 -0.8997 -4.3144 H 0 0 0 0 0 0 5.0985 1.3804 -0.8981 H 0 0 0 0 0 0 3.4962 4.2825 -7.4290 H 0 0 0 0 0 0 5.2286 4.1372 -7.6249 H 0 0 0 0 0 0 3.7527 3.2352 -9.5846 H 0 0 0 0 0 0 5.0350 2.2020 -9.0110 H 0 0 0 0 0 0 2.1127 1.9199 -8.2253 H 0 0 0 0 0 0 2.9545 0.8691 -9.3317 H 0 0 0 0 0 0 4.3155 -0.0714 -7.5626 H 0 0 0 0 0 0 2.6867 -0.0334 -6.9350 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 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 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00675652 > 11.715 > 9.53107e-05 > 1 > ZINC00675652-516 $$$$ ZINC00678020 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.8985 2.1100 1.4858 C 0 0 0 0 0 0 -2.4211 2.1741 0.0293 C 0 0 0 0 0 0 -0.9809 2.3854 -0.0572 N 0 0 0 0 0 0 0.0268 1.4277 0.0245 C 0 0 0 0 0 0 -0.0572 -0.0203 0.2149 C 0 0 0 0 0 0 -1.1188 -0.6257 0.3351 O 0 0 0 0 0 0 1.1443 -0.6268 0.2455 N 0 0 0 0 0 0 1.1421 -1.6242 0.3748 H 0 0 0 0 0 0 2.3645 -0.0418 0.1221 C 0 0 0 0 0 0 3.3775 -0.7363 0.1715 O 0 0 0 0 0 0 2.4092 1.3161 -0.0546 N 0 0 0 0 0 0 1.2083 2.0734 -0.1038 C 0 0 0 0 0 0 1.0094 3.4379 -0.2649 N 0 0 0 0 0 0 -0.3224 3.5612 -0.2213 C 0 0 0 0 0 0 -1.1661 5.1034 -0.3612 S 0 0 0 0 0 0 0.2244 6.2265 -0.0377 C 0 0 0 0 0 0 -0.2836 7.6567 0.0396 C 0 0 0 0 0 0 -0.3546 8.4242 -1.1434 C 0 0 0 0 0 0 -0.8233 9.7516 -1.1061 C 0 0 0 0 0 0 -1.2276 10.3198 0.1165 C 0 0 0 0 0 0 -1.1653 9.5578 1.2989 C 0 0 0 0 0 0 -0.6976 8.2291 1.2670 C 0 0 0 0 0 0 -0.6497 7.3311 2.7434 Cl 0 0 0 0 0 0 3.6974 1.9971 -0.1912 C 0 0 0 0 0 0 -3.9766 1.9561 1.5331 H 0 0 0 0 0 0 -2.4245 1.2883 2.0235 H 0 0 0 0 0 0 -2.6720 3.0356 2.0166 H 0 0 0 0 0 0 -2.9398 2.9728 -0.5013 H 0 0 0 0 0 0 -2.6793 1.2553 -0.4973 H 0 0 0 0 0 0 0.7323 5.9417 0.8838 H 0 0 0 0 0 0 0.9582 6.1353 -0.8392 H 0 0 0 0 0 0 -0.0525 7.9920 -2.0865 H 0 0 0 0 0 0 -0.8752 10.3324 -2.0161 H 0 0 0 0 0 0 -1.5890 11.3374 0.1478 H 0 0 0 0 0 0 -1.4801 9.9912 2.2367 H 0 0 0 0 0 0 4.2498 1.6001 -1.0439 H 0 0 0 0 0 0 3.5886 3.0714 -0.3399 H 0 0 0 0 0 0 4.3032 1.8467 0.7033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 12 2 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 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 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00678020 > -29.3706 > 9.31912e-05 > 1 > ZINC00678020-517 $$$$ ZINC00678020 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.1782 3.4120 -0.1304 C 0 0 0 0 0 0 -2.2744 2.5323 -1.0020 C 0 0 0 0 0 0 -0.8503 2.7382 -0.6892 N 0 0 0 0 0 0 -0.1014 2.1548 0.3012 C 0 0 0 0 0 0 -0.4459 1.1592 1.3604 C 0 0 0 0 0 0 -1.5651 0.6735 1.4709 O 0 0 0 0 0 0 0.5795 0.8559 2.1770 N 0 0 0 0 0 0 0.3850 0.1891 2.9082 H 0 0 0 0 0 0 1.8427 1.3451 2.1373 C 0 0 0 0 0 0 2.6667 0.9770 2.9637 O 0 0 0 0 0 0 2.1504 2.2508 1.1588 N 0 0 0 0 0 0 1.1501 2.6529 0.2359 C 0 0 0 0 0 0 -0.0445 3.6016 -1.3473 C 0 0 0 0 0 0 -0.5079 4.6518 -2.6867 S 0 0 0 0 0 0 0.1939 6.2988 -2.3595 C 0 0 0 0 0 0 -0.1140 6.7301 -0.9318 C 0 0 0 0 0 0 -1.4446 7.0680 -0.6024 C 0 0 0 0 0 0 -1.7782 7.4693 0.7048 C 0 0 0 0 0 0 -0.7806 7.5409 1.6942 C 0 0 0 0 0 0 0.5489 7.2064 1.3757 C 0 0 0 0 0 0 0.8872 6.8002 0.0700 C 0 0 0 0 0 0 2.5246 6.3487 -0.2550 Cl 0 0 0 0 0 0 3.5042 2.8117 1.0903 C 0 0 0 0 0 0 -4.2278 3.2476 -0.3780 H 0 0 0 0 0 0 -3.0567 3.1876 0.9298 H 0 0 0 0 0 0 -2.9706 4.4722 -0.2786 H 0 0 0 0 0 0 -2.4466 2.7356 -2.0602 H 0 0 0 0 0 0 -2.5142 1.4780 -0.8558 H 0 0 0 0 0 0 1.2615 6.2956 -2.5735 H 0 0 0 0 0 0 -0.2507 7.0134 -3.0538 H 0 0 0 0 0 0 -2.2191 7.0245 -1.3563 H 0 0 0 0 0 0 -2.7990 7.7340 0.9465 H 0 0 0 0 0 0 -1.0349 7.8614 2.6952 H 0 0 0 0 0 0 1.3122 7.2691 2.1384 H 0 0 0 0 0 0 3.6688 3.4284 0.2075 H 0 0 0 0 0 0 3.7046 3.4292 1.9682 H 0 0 0 0 0 0 4.2529 2.0166 1.0712 H 0 0 0 0 0 0 1.1830 3.5462 -0.7990 N 0 3 0 0 0 0 1.9683 4.1166 -1.0886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 12 2 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 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 38 1 0 0 0 13 14 1 0 0 0 13 38 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC00678020 > -18.5168 > 9.92671e-05 > 1 > ZINC00678020-518 $$$$ ZINC00683636 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -11.9889 6.5825 2.1554 C 0 0 0 0 0 0 -11.0440 6.0752 1.0802 C 0 0 0 0 0 0 -9.8238 5.4761 1.4615 C 0 0 0 0 0 0 -8.9218 4.9933 0.4835 C 0 0 0 0 0 0 -9.2571 5.1181 -0.8796 C 0 0 0 0 0 0 -10.4715 5.7142 -1.2642 C 0 0 0 0 0 0 -11.3713 6.1957 -0.2912 C 0 0 0 0 0 0 -12.6761 6.8353 -0.7322 C 0 0 0 0 0 0 -7.9861 4.4366 -2.2981 Br 0 0 0 0 0 0 -7.6746 4.3777 0.7709 N 0 0 0 0 0 0 -7.0682 4.1109 1.9377 C 0 0 0 0 0 0 -7.5261 4.3754 3.0471 O 0 0 0 0 0 0 -5.7041 3.4243 1.8317 C 0 0 0 0 0 0 -5.3789 3.2179 0.4570 O 0 0 0 0 0 0 -4.1829 2.6091 0.1518 C 0 0 0 0 0 0 -3.8964 2.4223 -1.2149 C 0 0 0 0 0 0 -2.6964 1.8083 -1.6229 C 0 0 0 0 0 0 -1.7608 1.3702 -0.6617 C 0 0 0 0 0 0 -2.0403 1.5535 0.7090 C 0 0 0 0 0 0 -3.2418 2.1682 1.1151 C 0 0 0 0 0 0 -0.4951 0.7229 -1.0802 C 0 0 0 0 0 0 -0.1750 0.5255 -2.2515 O 0 0 0 0 0 0 -12.1568 7.6537 2.0428 H 0 0 0 0 0 0 -12.9496 6.0711 2.0929 H 0 0 0 0 0 0 -11.5859 6.4123 3.1543 H 0 0 0 0 0 0 -9.5978 5.3962 2.5134 H 0 0 0 0 0 0 -10.7037 5.7973 -2.3155 H 0 0 0 0 0 0 -12.7343 7.8660 -0.3814 H 0 0 0 0 0 0 -12.7682 6.8471 -1.8186 H 0 0 0 0 0 0 -13.5268 6.2838 -0.3313 H 0 0 0 0 0 0 -7.1383 4.0835 -0.0363 H 0 0 0 0 0 0 -5.7515 2.4733 2.3643 H 0 0 0 0 0 0 -4.9581 4.0574 2.3141 H 0 0 0 0 0 0 -4.6057 2.7540 -1.9597 H 0 0 0 0 0 0 -2.4964 1.6748 -2.6774 H 0 0 0 0 0 0 -1.3354 1.2242 1.4593 H 0 0 0 0 0 0 -3.4163 2.2892 2.1734 H 0 0 0 0 0 0 0.1515 0.4252 -0.2544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 M END > ZINC00683636 > 7.79729 > 0.000144055 > 1 > ZINC00683636-519 $$$$ ZINC00717913 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.1013 -1.6319 0.4351 C 0 0 0 0 0 0 4.9221 -0.8213 0.9755 C 0 0 0 0 0 0 4.6891 -1.2141 2.3203 O 0 0 0 0 0 0 3.6575 -0.6143 3.0080 C 0 0 0 0 0 0 3.4397 -1.0452 4.3310 C 0 0 0 0 0 0 2.4097 -0.4884 5.1123 C 0 0 0 0 0 0 1.5826 0.5201 4.5802 C 0 0 0 0 0 0 1.7871 0.9510 3.2524 C 0 0 0 0 0 0 2.8163 0.3912 2.4715 C 0 0 0 0 0 0 0.6181 1.0503 5.3506 N 0 0 0 0 0 0 0.0420 2.6749 5.3823 S 0 0 0 0 0 0 -0.6190 2.8246 6.6857 O 0 0 0 0 0 0 -0.7102 2.8499 4.1305 O 0 0 0 0 0 0 1.5377 3.6791 5.3329 C 0 0 0 0 0 0 1.7090 4.5369 4.2290 C 0 0 0 0 0 0 2.8631 5.3335 4.1291 C 0 0 0 0 0 0 3.8521 5.2796 5.1285 C 0 0 0 0 0 0 3.6899 4.4208 6.2458 C 0 0 0 0 0 0 2.5273 3.6130 6.3460 C 0 0 0 0 0 0 2.3568 2.5412 7.6987 Cl 0 0 0 0 0 0 4.7488 4.3417 7.3399 C 0 0 0 0 0 0 5.2496 6.2781 4.9385 Cl 0 0 0 0 0 0 7.0004 -1.4528 1.0249 H 0 0 0 0 0 0 5.8868 -2.7003 0.4675 H 0 0 0 0 0 0 6.3187 -1.3643 -0.5989 H 0 0 0 0 0 0 4.0375 -1.0090 0.3648 H 0 0 0 0 0 0 5.1552 0.2434 0.9243 H 0 0 0 0 0 0 4.0727 -1.8140 4.7493 H 0 0 0 0 0 0 2.2722 -0.8384 6.1251 H 0 0 0 0 0 0 1.1505 1.7048 2.8126 H 0 0 0 0 0 0 2.9353 0.7487 1.4605 H 0 0 0 0 0 0 0.4429 0.5820 6.2252 H 0 0 0 0 0 0 0.9522 4.5816 3.4593 H 0 0 0 0 0 0 2.9930 5.9904 3.2807 H 0 0 0 0 0 0 5.2048 3.3513 7.3473 H 0 0 0 0 0 0 4.2963 4.5143 8.3168 H 0 0 0 0 0 0 5.5487 5.0712 7.2284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00717913 > -5.38941 > 0.000132459 > 1 > ZINC00717913-520 $$$$ ZINC00725836 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9309 10.2216 0.5530 C 0 0 0 0 0 0 -1.7313 10.7956 0.0565 O 0 0 0 0 0 0 -0.5555 10.0873 0.1889 C 0 0 0 0 0 0 -0.4735 8.8137 0.8039 C 0 0 0 0 0 0 0.7602 8.1457 0.9016 C 0 0 0 0 0 0 1.9315 8.7336 0.3795 C 0 0 0 0 0 0 1.8562 10.0083 -0.2163 C 0 0 0 0 0 0 0.6178 10.6900 -0.3214 C 0 0 0 0 0 0 0.4783 11.9327 -0.9043 O 0 0 0 0 0 0 1.6318 12.5748 -1.4260 C 0 0 0 0 0 0 3.2390 8.0569 0.4676 C 0 0 0 0 0 0 3.4841 6.8372 0.1281 N 0 0 0 0 0 0 2.5180 6.0942 -0.4687 N 0 0 0 0 0 0 2.6644 4.8044 -0.8115 C 0 0 0 0 0 0 3.6645 4.1381 -0.5538 O 0 0 0 0 0 0 1.4800 4.1597 -1.4625 C 0 0 0 0 0 0 1.2122 2.7929 -1.2454 C 0 0 0 0 0 0 0.1062 2.2042 -1.8845 C 0 0 0 0 0 0 -0.6831 3.0052 -2.7298 C 0 0 0 0 0 0 -0.4285 4.3106 -2.9591 N 0 0 0 0 0 0 0.6398 4.8631 -2.3497 C 0 0 0 0 0 0 -0.3383 0.2561 -1.5916 Br 0 0 0 0 0 0 -3.7596 10.9040 0.3638 H 0 0 0 0 0 0 -3.1598 9.2797 0.0528 H 0 0 0 0 0 0 -2.8790 10.0583 1.6302 H 0 0 0 0 0 0 -1.3453 8.3298 1.2165 H 0 0 0 0 0 0 0.8048 7.1843 1.3945 H 0 0 0 0 0 0 2.7648 10.4468 -0.5997 H 0 0 0 0 0 0 2.3723 12.7603 -0.6469 H 0 0 0 0 0 0 2.0855 11.9908 -2.2278 H 0 0 0 0 0 0 1.3460 13.5401 -1.8440 H 0 0 0 0 0 0 4.0729 8.6501 0.8452 H 0 0 0 0 0 0 1.6556 6.5821 -0.6550 H 0 0 0 0 0 0 1.8393 2.2010 -0.5938 H 0 0 0 0 0 0 -1.5417 2.5874 -3.2346 H 0 0 0 0 0 0 0.8150 5.9056 -2.5738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC00725836 > 1.09385 > 5.4521e-05 > 1 > ZINC00725836-521 $$$$ ZINC00756384 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0951 5.9649 2.3484 C 0 0 0 0 0 0 -4.3447 4.7098 1.9534 C 0 0 0 0 0 0 -3.6700 4.6475 0.7193 C 0 0 0 0 0 0 -2.9706 3.4823 0.3562 C 0 0 0 0 0 0 -2.9425 2.3637 1.2175 C 0 0 0 0 0 0 -3.6051 2.4331 2.4672 C 0 0 0 0 0 0 -4.3054 3.6044 2.8256 C 0 0 0 0 0 0 -3.5787 1.2616 3.4348 C 0 0 0 0 0 0 -2.2864 1.2399 0.8749 N 0 0 0 0 0 0 -1.9583 0.5903 -0.6878 S 0 0 0 0 0 0 -1.6648 -0.8294 -0.4466 O 0 0 0 0 0 0 -0.9522 1.4812 -1.2843 O 0 0 0 0 0 0 -3.5261 0.7547 -1.5735 C 0 0 0 0 0 0 -3.5909 1.7125 -2.6083 C 0 0 0 0 0 0 -4.7869 1.9061 -3.3262 C 0 0 0 0 0 0 -5.9233 1.1397 -3.0123 C 0 0 0 0 0 0 -5.8647 0.1796 -1.9844 C 0 0 0 0 0 0 -4.6715 -0.0240 -1.2546 C 0 0 0 0 0 0 -4.6591 -1.0751 -0.1572 C 0 0 0 0 0 0 -7.6401 1.4156 -4.0370 Br 0 0 0 0 0 0 -5.9581 5.7235 2.9696 H 0 0 0 0 0 0 -4.4418 6.6320 2.9112 H 0 0 0 0 0 0 -5.4546 6.4985 1.4680 H 0 0 0 0 0 0 -3.6782 5.4941 0.0483 H 0 0 0 0 0 0 -2.4435 3.4678 -0.5859 H 0 0 0 0 0 0 -4.8144 3.6591 3.7772 H 0 0 0 0 0 0 -2.5525 1.0218 3.7142 H 0 0 0 0 0 0 -4.1276 1.4883 4.3491 H 0 0 0 0 0 0 -4.0340 0.3809 2.9824 H 0 0 0 0 0 0 -2.1308 0.5763 1.6133 H 0 0 0 0 0 0 -2.7178 2.3013 -2.8489 H 0 0 0 0 0 0 -4.8351 2.6407 -4.1166 H 0 0 0 0 0 0 -6.7490 -0.4000 -1.7626 H 0 0 0 0 0 0 -4.0409 -1.9242 -0.4506 H 0 0 0 0 0 0 -4.2676 -0.6671 0.7733 H 0 0 0 0 0 0 -5.6623 -1.4502 0.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00756384 > -6.51022 > 7.79763e-05 > 1 > ZINC00756384-522 $$$$ ZINC00756911 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.5748 5.0326 -1.2880 C 0 0 0 0 0 0 3.3271 4.9626 -0.4035 C 0 0 0 0 0 0 2.7169 3.6939 -0.5611 O 0 0 0 0 0 0 1.5988 3.4039 0.1322 C 0 0 0 0 0 0 1.0588 4.1935 0.9077 O 0 0 0 0 0 0 1.0755 2.0502 -0.1284 C 0 0 0 0 0 0 -0.1591 1.5002 0.1901 C 0 0 0 0 0 0 -0.2101 0.0890 -0.1922 C 0 0 0 0 0 0 -1.1851 -0.9363 -0.0619 C 0 0 0 0 0 0 -0.9407 -2.1661 -0.5518 N 0 0 0 0 0 0 0.2227 -2.4133 -1.1434 C 0 0 0 0 0 0 1.2437 -1.5852 -1.3312 N 0 0 0 0 0 0 0.9873 -0.3426 -0.8397 C 0 0 0 0 0 0 2.1609 0.9447 -0.9388 S 0 0 0 0 0 0 -2.3674 -0.7129 0.5432 N 0 0 0 0 0 0 -3.5446 -1.3617 0.6423 C 0 0 0 0 0 0 -3.6032 -2.7554 0.9141 C 0 0 0 0 0 0 -4.8439 -3.4209 1.0365 C 0 0 0 0 0 0 -6.0122 -2.6588 0.8878 C 0 0 0 0 0 0 -5.9641 -1.3048 0.6325 C 0 0 0 0 0 0 -4.7442 -0.6207 0.5065 C 0 0 0 0 0 0 -7.2268 -0.8147 0.5385 O 0 0 0 0 0 0 -8.0802 -1.9124 0.7399 C 0 0 0 0 0 0 -7.3053 -3.0626 0.9620 O 0 0 0 0 0 0 -1.2922 2.2488 0.8494 C 0 0 0 0 0 0 4.3185 4.8946 -2.3386 H 0 0 0 0 0 0 5.0677 5.9996 -1.1877 H 0 0 0 0 0 0 5.2936 4.2603 -1.0130 H 0 0 0 0 0 0 2.6236 5.7492 -0.6807 H 0 0 0 0 0 0 3.5975 5.1166 0.6423 H 0 0 0 0 0 0 0.3575 -3.4190 -1.5136 H 0 0 0 0 0 0 -2.4301 0.2594 0.7970 H 0 0 0 0 0 0 -2.6923 -3.3242 1.0310 H 0 0 0 0 0 0 -4.8924 -4.4800 1.2389 H 0 0 0 0 0 0 -4.7410 0.4395 0.3041 H 0 0 0 0 0 0 -8.7044 -2.0573 -0.1427 H 0 0 0 0 0 0 -8.7171 -1.7275 1.6058 H 0 0 0 0 0 0 -1.2912 2.0991 1.9297 H 0 0 0 0 0 0 -1.2472 3.3220 0.6687 H 0 0 0 0 0 0 -2.2632 1.9407 0.4647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 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 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00756911 > -20.99 > 9.99151e-05 > 1 > ZINC00756911-523 $$$$ ZINC00780322 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2390 1.2318 -0.1072 C 0 0 0 0 0 0 -0.4521 1.6495 1.0598 O 0 0 0 0 0 0 0.0141 1.2274 2.2879 C 0 0 0 0 0 0 1.1512 0.3977 2.4519 C 0 0 0 0 0 0 1.5698 0.0011 3.7345 C 0 0 0 0 0 0 0.8634 0.4290 4.8749 C 0 0 0 0 0 0 -0.2637 1.2607 4.7180 C 0 0 0 0 0 0 -0.7029 1.6547 3.4294 C 0 0 0 0 0 0 -1.8082 2.4519 3.2158 O 0 0 0 0 0 0 -2.6904 2.6808 4.3041 C 0 0 0 0 0 0 1.3307 0.0064 6.2633 C 0 0 0 0 0 0 0.7004 -1.3031 6.8014 C 0 0 1 0 0 0 1.2874 -1.7066 8.1361 C 0 0 0 0 0 0 2.6184 -2.0504 8.4327 C 0 0 0 0 0 0 2.9324 -2.4047 9.7635 C 0 0 0 0 0 0 1.9291 -2.4168 10.7638 C 0 0 0 0 0 0 0.5921 -2.0812 10.4510 C 0 0 0 0 0 0 0.3074 -1.7313 9.1203 C 0 0 0 0 0 0 -0.9171 -1.3867 8.5512 N 0 0 0 0 0 0 -0.7783 -1.1525 7.2422 C 0 0 0 0 0 0 -1.7023 -0.9081 6.4707 O 0 0 0 0 0 0 4.8295 -2.8964 10.2456 Br 0 0 0 0 0 0 0.8183 -2.3336 5.8441 O 0 0 0 0 0 0 0.2300 0.1458 -0.2087 H 0 0 0 0 0 0 1.2696 1.5889 -0.1096 H 0 0 0 0 0 0 -0.2554 1.6483 -0.9847 H 0 0 0 0 0 0 1.7213 0.0486 1.6054 H 0 0 0 0 0 0 2.4371 -0.6360 3.8377 H 0 0 0 0 0 0 -0.7917 1.5805 5.6028 H 0 0 0 0 0 0 -3.0296 1.7441 4.7495 H 0 0 0 0 0 0 -2.2223 3.2985 5.0713 H 0 0 0 0 0 0 -3.5713 3.2131 3.9457 H 0 0 0 0 0 0 2.4156 -0.0997 6.2354 H 0 0 0 0 0 0 1.1368 0.8224 6.9611 H 0 0 0 0 0 0 3.3761 -2.0522 7.6632 H 0 0 0 0 0 0 2.1927 -2.6936 11.7739 H 0 0 0 0 0 0 -0.1768 -2.1011 11.2098 H 0 0 0 0 0 0 -1.7953 -1.3895 9.0444 H 0 0 0 0 0 0 0.2348 -2.0880 5.1370 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 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC00780322 > 12_R_23_20_13_11 > 28.7669 > 4.36376e-05 > 1 > 12_R_23_20_13_11 > 12_R_23_20_13_11 > ZINC00780322-524 $$$$ ZINC00780323 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0235 1.2508 -0.1397 C 0 0 0 0 0 0 -0.6811 1.6639 1.0208 O 0 0 0 0 0 0 -1.9686 1.2043 1.2081 C 0 0 0 0 0 0 -2.6322 0.3403 0.3018 C 0 0 0 0 0 0 -3.9454 -0.0936 0.5565 C 0 0 0 0 0 0 -4.6198 0.3307 1.7175 C 0 0 0 0 0 0 -3.9672 1.1964 2.6184 C 0 0 0 0 0 0 -2.6388 1.6283 2.3788 C 0 0 0 0 0 0 -1.9460 2.4600 3.2339 O 0 0 0 0 0 0 -2.4841 2.6913 4.5269 C 0 0 0 0 0 0 -6.0483 -0.1327 1.9808 C 0 0 0 0 0 0 -6.1772 -1.4347 2.8112 C 0 0 2 0 0 0 -7.6165 -1.8812 2.9434 C 0 0 0 0 0 0 -8.5045 -2.2677 1.9237 C 0 0 0 0 0 0 -9.8111 -2.6573 2.2928 C 0 0 0 0 0 0 -10.2065 -2.6617 3.6532 C 0 0 0 0 0 0 -9.3013 -2.2829 4.6706 C 0 0 0 0 0 0 -8.0087 -1.8985 4.2759 C 0 0 0 0 0 0 -6.9328 -1.5086 5.0714 N 0 0 0 0 0 0 -5.8589 -1.2520 4.3175 C 0 0 0 0 0 0 -4.7467 -0.9665 4.7537 O 0 0 0 0 0 0 -11.1286 -3.2111 0.8678 Br 0 0 0 0 0 0 -5.3623 -2.4485 2.2631 O 0 0 0 0 0 0 0.1505 0.1677 -0.1647 H 0 0 0 0 0 0 1.0172 1.6984 -0.1337 H 0 0 0 0 0 0 -0.4799 1.5791 -1.0499 H 0 0 0 0 0 0 -2.1527 -0.0074 -0.5997 H 0 0 0 0 0 0 -4.4322 -0.7565 -0.1452 H 0 0 0 0 0 0 -4.4997 1.5128 3.5017 H 0 0 0 0 0 0 -3.4005 3.2802 4.4758 H 0 0 0 0 0 0 -2.6829 1.7555 5.0520 H 0 0 0 0 0 0 -1.7638 3.2550 5.1195 H 0 0 0 0 0 0 -6.5924 0.6743 2.4740 H 0 0 0 0 0 0 -6.5409 -0.2682 1.0175 H 0 0 0 0 0 0 -8.1932 -2.2750 0.8896 H 0 0 0 0 0 0 -11.2102 -2.9660 3.9113 H 0 0 0 0 0 0 -9.5971 -2.2968 5.7097 H 0 0 0 0 0 0 -6.9439 -1.4970 6.0784 H 0 0 0 0 0 0 -4.4700 -2.1726 2.4316 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 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC00780323 > 12_S_23_20_13_11 > 28.7669 > 7.60772e-05 > 1 > 12_S_23_20_13_11 > 12_S_23_20_13_11 > ZINC00780323-525 $$$$ ZINC00786389 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.5948 1.6213 -3.4996 C 0 0 0 0 0 0 0.4681 2.6617 -3.5258 C 0 0 0 0 0 0 -0.8458 2.0905 -4.0458 C 0 0 0 0 0 0 -1.1974 2.3210 -5.3929 C 0 0 0 0 0 0 -2.4059 1.8221 -5.9121 C 0 0 0 0 0 0 -3.2711 1.0831 -5.0862 C 0 0 0 0 0 0 -2.9286 0.8426 -3.7426 C 0 0 0 0 0 0 -1.7190 1.3484 -3.2087 C 0 0 0 0 0 0 -1.3140 1.1009 -1.8706 N 0 0 0 0 0 0 -2.0486 0.8113 -0.7835 C 0 0 0 0 0 0 -3.2709 0.6832 -0.7691 O 0 0 0 0 0 0 -1.2615 0.6529 0.5196 C 0 0 0 0 0 0 -0.4650 1.8349 0.8166 N 0 0 0 0 0 0 -0.7944 2.9061 1.6261 C 0 0 0 0 0 0 0.2647 3.7621 1.5714 C 0 0 0 0 0 0 1.2134 3.1510 0.6997 C 0 0 0 0 0 0 0.7597 1.9803 0.2461 N 0 0 0 0 0 0 2.5186 3.7314 0.3169 N 0 3 0 0 0 0 3.1344 3.1898 -0.5973 O 0 0 0 0 0 0 2.9283 4.7169 0.9186 O 0 5 0 0 0 0 0.3770 5.5361 2.5375 Br 0 0 0 0 0 0 1.3543 0.7808 -2.8489 H 0 0 0 0 0 0 1.7848 1.2255 -4.4977 H 0 0 0 0 0 0 2.5229 2.0637 -3.1361 H 0 0 0 0 0 0 0.7682 3.5001 -4.1557 H 0 0 0 0 0 0 0.3205 3.0861 -2.5323 H 0 0 0 0 0 0 -0.5388 2.8846 -6.0379 H 0 0 0 0 0 0 -2.6680 2.0041 -6.9445 H 0 0 0 0 0 0 -4.1976 0.6940 -5.4826 H 0 0 0 0 0 0 -3.6061 0.2568 -3.1395 H 0 0 0 0 0 0 -0.3324 1.2521 -1.6805 H 0 0 0 0 0 0 -1.9510 0.4710 1.3451 H 0 0 0 0 0 0 -0.6082 -0.2178 0.4498 H 0 0 0 0 0 0 -1.7347 2.9707 2.1551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00786389 > 38.4941 > 0.00017033 > 1 > ZINC00786389-526 $$$$ ZINC00793931 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -9.2289 -2.1319 -0.4004 C 0 0 0 0 0 0 -8.5173 -3.4654 -0.1568 C 0 0 0 0 0 0 -7.1201 -3.2407 -0.0935 O 0 0 0 0 0 0 -6.2901 -4.2786 0.1172 C 0 0 0 0 0 0 -6.6683 -5.4420 0.2607 O 0 0 0 0 0 0 -4.8756 -3.8986 0.1613 C 0 0 0 0 0 0 -3.7614 -4.6873 0.3600 C 0 0 0 0 0 0 -2.5594 -3.9684 0.3378 N 0 0 0 0 0 0 -2.7537 -2.6665 0.1293 C 0 0 0 0 0 0 -4.4438 -2.2150 -0.0606 S 0 0 0 0 0 0 -1.6248 -1.8257 0.0858 N 0 0 0 0 0 0 -1.5890 -0.5028 -0.1280 C 0 0 0 0 0 0 -2.5716 0.2030 -0.3413 O 0 0 0 0 0 0 -0.2075 0.0817 -0.1071 C 0 0 0 0 0 0 0.7978 -0.4840 -0.9270 C 0 0 0 0 0 0 2.0974 0.0583 -0.9462 C 0 0 0 0 0 0 2.4033 1.1746 -0.1468 C 0 0 0 0 0 0 1.4092 1.7446 0.6706 C 0 0 0 0 0 0 0.1068 1.2073 0.6960 C 0 0 0 0 0 0 -1.2433 2.0544 1.9437 Br 0 0 0 0 0 0 -3.7100 -6.1688 0.5872 C 0 0 0 0 0 0 -9.0220 -1.4252 0.4036 H 0 0 0 0 0 0 -8.9025 -1.6793 -1.3371 H 0 0 0 0 0 0 -10.3085 -2.2717 -0.4541 H 0 0 0 0 0 0 -8.7437 -4.1664 -0.9616 H 0 0 0 0 0 0 -8.8633 -3.9125 0.7763 H 0 0 0 0 0 0 -0.7437 -2.2799 0.2543 H 0 0 0 0 0 0 0.5711 -1.3286 -1.5626 H 0 0 0 0 0 0 2.8576 -0.3765 -1.5802 H 0 0 0 0 0 0 3.3985 1.5955 -0.1602 H 0 0 0 0 0 0 1.6429 2.5989 1.2890 H 0 0 0 0 0 0 -4.1422 -6.7104 -0.2543 H 0 0 0 0 0 0 -2.6872 -6.5238 0.7156 H 0 0 0 0 0 0 -4.2687 -6.4486 1.4804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00793931 > -11.7324 > 7.30144e-05 > 1 > ZINC00793931-527 $$$$ ZINC00794384 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.8595 -2.6943 1.7688 C 0 0 0 0 0 0 -2.9727 -1.2092 1.3947 C 0 0 0 0 0 0 -2.3789 -0.8627 0.0143 C 0 0 1 0 0 0 -1.3606 -1.2490 -0.0292 H 0 0 0 0 0 0 -3.1561 -1.5153 -1.1453 C 0 0 0 0 0 0 -2.3091 0.5890 -0.1472 N 0 0 0 0 0 0 -1.2422 1.4548 0.0215 C 0 0 0 0 0 0 -1.6673 2.7503 -0.1869 C 0 0 0 0 0 0 -3.0477 2.5338 -0.4897 C 0 0 0 0 0 0 -3.4261 1.2741 -0.4543 N 0 0 0 0 0 0 -4.0063 3.4533 -0.7844 O 0 0 0 0 0 0 -0.9869 4.1082 -0.1640 C 0 0 2 0 0 0 -0.7867 4.4260 -1.1880 H 0 0 0 0 0 0 0.6045 4.0936 0.6938 S 0 0 0 0 0 0 1.4449 2.8590 -0.3189 C 0 0 0 0 0 0 1.2099 1.4463 0.1987 C 0 0 0 0 0 0 2.1744 0.7265 0.4346 O 0 0 0 0 0 0 -0.0253 0.9645 0.3732 N 0 0 0 0 0 0 -1.8654 5.1662 0.4946 C 0 0 0 0 0 0 -2.3087 4.9994 1.8259 C 0 0 0 0 0 0 -3.1329 5.9700 2.4283 C 0 0 0 0 0 0 -3.5175 7.1148 1.7054 C 0 0 0 0 0 0 -3.0782 7.2875 0.3791 C 0 0 0 0 0 0 -2.2537 6.3176 -0.2251 C 0 0 0 0 0 0 -4.5266 8.3031 2.4418 Cl 0 0 0 0 0 0 -3.4404 -3.3241 1.0950 H 0 0 0 0 0 0 -1.8241 -3.0347 1.7410 H 0 0 0 0 0 0 -3.2368 -2.8666 2.7773 H 0 0 0 0 0 0 -2.4637 -0.6229 2.1610 H 0 0 0 0 0 0 -4.0188 -0.9002 1.4313 H 0 0 0 0 0 0 -4.2124 -1.2440 -1.1205 H 0 0 0 0 0 0 -2.7588 -1.1961 -2.1091 H 0 0 0 0 0 0 -3.0923 -2.6023 -1.1115 H 0 0 0 0 0 0 -3.8290 4.2992 -0.4005 H 0 0 0 0 0 0 2.5151 3.0654 -0.2826 H 0 0 0 0 0 0 1.1443 2.9358 -1.3637 H 0 0 0 0 0 0 -0.0248 0.0158 0.7118 H 0 0 0 0 0 0 -2.0128 4.1251 2.3890 H 0 0 0 0 0 0 -3.4685 5.8398 3.4471 H 0 0 0 0 0 0 -3.3728 8.1692 -0.1715 H 0 0 0 0 0 0 -1.9204 6.4674 -1.2424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 34 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 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00794384 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > -6.82284 > 6.41456e-05 > 1 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > 3_R_6_2_5_4 > 12_R_14_8_19_13 > ZINC00794384-528 $$$$ ZINC00798270 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1929 11.8460 -2.2261 C 0 0 0 0 0 0 -1.1394 11.9416 -1.4670 C 0 0 0 0 0 0 -1.0820 11.3723 -0.0340 C 0 0 1 0 0 0 -0.3293 11.9340 0.5239 H 0 0 0 0 0 0 -2.4221 11.5206 0.7062 C 0 0 0 0 0 0 -3.3842 10.6418 0.1424 O 0 0 0 0 0 0 -0.7433 9.9563 -0.0534 N 0 0 0 0 0 0 0.4129 9.4070 0.3365 C 0 0 0 0 0 0 1.3710 10.0791 0.7125 O 0 0 0 0 0 0 0.5271 7.9353 0.2560 C 0 0 0 0 0 0 1.7011 7.1783 0.2891 C 0 0 0 0 0 0 1.3815 5.8442 0.2047 C 0 0 0 0 0 0 0.0662 5.6364 0.1272 C 0 0 0 0 0 0 -0.9868 6.9976 0.1416 S 0 0 0 0 0 0 -0.2022 4.2173 0.0451 C 0 0 0 0 0 0 -1.4072 3.4816 -0.0530 C 0 0 0 0 0 0 -1.4112 2.0747 -0.1208 C 0 0 0 0 0 0 -0.2003 1.3597 -0.0918 C 0 0 0 0 0 0 1.0200 2.0514 0.0053 C 0 0 0 0 0 0 1.0302 3.4574 0.0733 C 0 0 0 0 0 0 2.4620 4.5105 0.1999 S 0 0 0 0 0 0 0.1203 12.3229 -3.2034 H 0 0 0 0 0 0 0.9962 12.3348 -1.6737 H 0 0 0 0 0 0 0.4870 10.8087 -2.3880 H 0 0 0 0 0 0 -1.9154 11.4302 -2.0386 H 0 0 0 0 0 0 -1.4412 12.9884 -1.4216 H 0 0 0 0 0 0 -2.2958 11.2786 1.7630 H 0 0 0 0 0 0 -2.7799 12.5502 0.6561 H 0 0 0 0 0 0 -4.2064 10.7628 0.5947 H 0 0 0 0 0 0 -1.5070 9.3514 -0.3197 H 0 0 0 0 0 0 2.6974 7.5886 0.3684 H 0 0 0 0 0 0 -2.3464 4.0144 -0.0766 H 0 0 0 0 0 0 -2.3485 1.5426 -0.1954 H 0 0 0 0 0 0 -0.2071 0.2805 -0.1440 H 0 0 0 0 0 0 1.9517 1.5052 0.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC00798270 > 3_S_7_5_2_4 > 11.2582 > 9.41891e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC00798270-529 $$$$ ZINC00804645 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.8071 3.3549 -1.8997 C 0 0 0 0 0 0 1.5967 3.9081 -1.1301 C 0 0 0 0 0 0 1.3734 3.2570 0.2536 C 0 0 0 0 0 0 0.2077 3.8753 1.0540 C 0 0 0 0 0 0 0.4280 5.3376 1.4719 C 0 0 0 0 0 0 1.2392 1.7656 0.1693 C 0 0 0 0 0 0 0.2220 1.1634 -0.4594 N 0 0 0 0 0 0 0.3114 -0.2200 -0.4058 N 0 0 0 0 0 0 1.3918 -0.6248 0.2711 C 0 0 0 0 0 0 2.4151 0.6651 0.8802 S 0 0 0 0 0 0 1.7459 -1.9813 0.4550 N 0 0 0 0 0 0 0.9900 -3.0788 0.2960 C 0 0 0 0 0 0 -0.2022 -3.0894 0.0026 O 0 0 0 0 0 0 1.7381 -4.3592 0.5331 C 0 0 0 0 0 0 2.9194 -4.6112 -0.2043 C 0 0 0 0 0 0 3.6374 -5.8092 -0.0249 C 0 0 0 0 0 0 3.1790 -6.7699 0.8943 C 0 0 0 0 0 0 2.0046 -6.5300 1.6318 C 0 0 0 0 0 0 1.2798 -5.3334 1.4588 C 0 0 0 0 0 0 -0.1259 -5.0923 2.4384 Cl 0 0 0 0 0 0 2.9391 3.8862 -2.8426 H 0 0 0 0 0 0 3.7273 3.4659 -1.3257 H 0 0 0 0 0 0 2.6823 2.2981 -2.1388 H 0 0 0 0 0 0 0.7006 3.7747 -1.7384 H 0 0 0 0 0 0 1.7273 4.9836 -1.0160 H 0 0 0 0 0 0 2.2779 3.4405 0.8347 H 0 0 0 0 0 0 -0.7200 3.7839 0.4867 H 0 0 0 0 0 0 0.0583 3.2888 1.9619 H 0 0 0 0 0 0 1.3527 5.4555 2.0374 H 0 0 0 0 0 0 0.4710 6.0031 0.6100 H 0 0 0 0 0 0 -0.3907 5.6828 2.1041 H 0 0 0 0 0 0 2.6800 -2.1482 0.7857 H 0 0 0 0 0 0 3.2693 -3.8928 -0.9323 H 0 0 0 0 0 0 4.5338 -5.9965 -0.5996 H 0 0 0 0 0 0 3.7243 -7.6926 1.0326 H 0 0 0 0 0 0 1.6544 -7.2669 2.3400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC00804645 > 3.67317 > 0.000174323 > 1 > ZINC00804645-530 $$$$ ZINC00804958 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.1828 -4.7542 3.9546 C 0 0 0 0 0 0 9.3299 -5.1774 3.2583 C 0 0 0 0 0 0 9.6786 -4.5602 2.0422 C 0 0 0 0 0 0 8.8856 -3.5218 1.5155 C 0 0 0 0 0 0 7.7265 -3.0930 2.2070 C 0 0 0 0 0 0 7.3869 -3.7155 3.4331 C 0 0 0 0 0 0 6.8791 -1.9731 1.6733 C 0 0 0 0 0 0 7.3894 -0.9530 1.2141 O 0 0 0 0 0 0 5.5570 -2.1981 1.7669 N 0 0 0 0 0 0 4.5087 -1.4271 1.3656 C 0 0 0 0 0 0 3.1962 -1.5613 1.7800 C 0 0 0 0 0 0 2.2807 -0.6719 1.1005 C 0 0 0 0 0 0 2.9368 0.1805 0.2376 C 0 0 0 0 0 0 4.6466 -0.1245 0.2100 S 0 0 0 0 0 0 2.3939 1.2870 -0.6151 C 0 0 0 0 0 0 1.2385 2.0532 0.0404 C 0 0 0 0 0 0 -0.1132 1.3286 -0.0690 C 0 0 0 0 0 0 -0.0426 -0.2001 0.0960 C 0 0 0 0 0 0 0.7781 -0.6726 1.3067 C 0 0 0 0 0 0 2.8103 -2.5721 2.8203 C 0 0 0 0 0 0 3.3312 -3.6797 2.9122 O 0 0 0 0 0 0 1.9377 -2.1582 3.7306 N 0 0 0 0 0 0 9.2441 -2.9696 0.3316 F 0 0 0 0 0 0 7.9156 -5.2229 4.8913 H 0 0 0 0 0 0 9.9436 -5.9728 3.6556 H 0 0 0 0 0 0 10.5572 -4.8816 1.5028 H 0 0 0 0 0 0 6.5178 -3.3922 3.9885 H 0 0 0 0 0 0 5.2986 -3.0717 2.2065 H 0 0 0 0 0 0 3.1988 1.9949 -0.8181 H 0 0 0 0 0 0 2.0952 0.8989 -1.5895 H 0 0 0 0 0 0 1.1384 3.0291 -0.4365 H 0 0 0 0 0 0 1.4835 2.2585 1.0835 H 0 0 0 0 0 0 -0.5574 1.5453 -1.0415 H 0 0 0 0 0 0 -0.7975 1.7494 0.6688 H 0 0 0 0 0 0 -1.0652 -0.5642 0.2027 H 0 0 0 0 0 0 0.3370 -0.6720 -0.8118 H 0 0 0 0 0 0 0.5131 -0.0756 2.1795 H 0 0 0 0 0 0 0.4446 -1.6877 1.5239 H 0 0 0 0 0 0 1.5899 -1.2147 3.6882 H 0 0 0 0 0 0 1.6868 -2.7898 4.4735 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 10 1 0 0 0 9 28 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 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 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00804958 > 8.86956 > 6.39649e-05 > 1 > ZINC00804958-531 $$$$ ZINC00813072 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1697 -2.3743 2.0975 C 0 0 0 0 0 0 -0.3590 -2.9722 0.7134 C 0 0 0 0 0 0 0.0123 -4.3158 0.4914 C 0 0 0 0 0 0 -0.1402 -4.8977 -0.7809 C 0 0 0 0 0 0 -0.6634 -4.1383 -1.8428 C 0 0 0 0 0 0 -1.0369 -2.7982 -1.6298 C 0 0 0 0 0 0 -0.8948 -2.2091 -0.3552 C 0 0 0 0 0 0 -1.2988 -0.7574 -0.1698 C 0 0 0 0 0 0 -0.1391 0.1263 -0.2068 N 0 0 2 0 0 0 -0.3873 1.8164 -0.2647 S 0 0 0 0 0 0 0.9315 2.4329 -0.4522 O 0 0 0 0 0 0 -1.4863 2.0632 -1.2087 O 0 0 0 0 0 0 -0.9636 2.1806 1.3865 C 0 0 0 0 0 0 -2.1053 2.9800 1.5775 C 0 0 0 0 0 0 -2.5727 3.2265 2.8842 C 0 0 0 0 0 0 -1.9039 2.6644 4.0031 C 0 0 0 0 0 0 -0.7622 1.8589 3.7853 C 0 0 0 0 0 0 -0.2899 1.6194 2.4836 C 0 0 0 0 0 0 0.2060 1.0205 5.3479 Br 0 0 0 0 0 0 -2.3037 2.8504 5.3087 O 0 0 0 0 0 0 -3.4280 3.6800 5.5615 C 0 0 0 0 0 0 -1.1287 -2.0879 2.5289 H 0 0 0 0 0 0 0.3006 -3.0854 2.7773 H 0 0 0 0 0 0 0.4697 -1.4930 2.0501 H 0 0 0 0 0 0 0.4203 -4.9098 1.2967 H 0 0 0 0 0 0 0.1478 -5.9264 -0.9423 H 0 0 0 0 0 0 -0.7769 -4.5832 -2.8209 H 0 0 0 0 0 0 -1.4339 -2.2233 -2.4543 H 0 0 0 0 0 0 -1.8389 -0.6237 0.7674 H 0 0 0 0 0 0 -1.9924 -0.4723 -0.9629 H 0 0 0 0 0 0 0.5564 -0.1685 -0.8900 H 0 0 0 0 0 0 -2.6155 3.3973 0.7207 H 0 0 0 0 0 0 -3.4493 3.8451 3.0006 H 0 0 0 0 0 0 0.5825 1.0043 2.3214 H 0 0 0 0 0 0 -3.2631 4.6968 5.2025 H 0 0 0 0 0 0 -4.3328 3.2762 5.1052 H 0 0 0 0 0 0 -3.5987 3.7348 6.6366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 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 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00813072 > -21.8917 > 7.24147e-05 > 1 > 9_R_10_8_31 > 9_R_10_8_31 > ZINC00813072-532 $$$$ ZINC00813756 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.5367 4.3801 3.0255 C 0 0 0 0 0 0 -4.5372 5.4780 1.9539 C 0 0 0 0 0 0 -3.1895 5.8354 1.5300 N 0 0 0 0 0 0 -2.4119 5.3000 0.5638 C 0 0 0 0 0 0 -1.2334 5.9172 0.4190 N 0 0 0 0 0 0 -1.2155 6.9054 1.3749 N 0 0 0 0 0 0 -2.3853 6.8078 2.0068 C 0 0 0 0 0 0 -2.8538 7.8966 3.3742 S 0 0 0 0 0 0 -2.8324 4.1389 -0.3036 C 0 0 1 0 0 0 -3.6908 3.6438 0.1509 H 0 0 0 0 0 0 -3.2194 4.5876 -1.7193 C 0 0 0 0 0 0 -1.7561 3.1529 -0.3527 N 0 0 0 0 0 0 -1.2346 2.5350 0.7141 C 0 0 0 0 0 0 -1.7781 2.5247 1.8166 O 0 0 0 0 0 0 0.0237 1.7623 0.4523 C 0 0 0 0 0 0 1.0165 2.2655 -0.4202 C 0 0 0 0 0 0 2.1993 1.5351 -0.6487 C 0 0 0 0 0 0 2.4050 0.2999 -0.0016 C 0 0 0 0 0 0 1.4274 -0.1958 0.8848 C 0 0 0 0 0 0 0.2457 0.5357 1.1141 C 0 0 0 0 0 0 3.6799 -0.4818 -0.2415 C 0 0 0 0 0 0 -4.1000 3.4540 2.6519 H 0 0 0 0 0 0 -3.9648 4.6845 3.9029 H 0 0 0 0 0 0 -5.5516 4.1556 3.3541 H 0 0 0 0 0 0 -5.0348 6.3696 2.3365 H 0 0 0 0 0 0 -5.1158 5.1666 1.0846 H 0 0 0 0 0 0 -1.6733 8.5202 3.4170 H 0 0 0 0 0 0 -2.3851 5.0805 -2.2203 H 0 0 0 0 0 0 -3.5333 3.7429 -2.3327 H 0 0 0 0 0 0 -4.0461 5.2977 -1.6857 H 0 0 0 0 0 0 -1.2300 3.0798 -1.2067 H 0 0 0 0 0 0 0.8884 3.2237 -0.9035 H 0 0 0 0 0 0 2.9521 1.9331 -1.3140 H 0 0 0 0 0 0 1.5810 -1.1342 1.3980 H 0 0 0 0 0 0 -0.4964 0.1552 1.8023 H 0 0 0 0 0 0 4.0670 -0.2984 -1.2441 H 0 0 0 0 0 0 4.4417 -0.1874 0.4807 H 0 0 0 0 0 0 3.5048 -1.5531 -0.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00813756 > 9_R_12_4_11_10 > -20.6551 > 6.70753e-05 > 1 > 9_R_12_4_11_10 > 9_R_12_4_11_10 > ZINC00813756-533 $$$$ ZINC00813757 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.7827 7.0086 -1.2091 C 0 0 0 0 0 0 0.9755 5.6712 -1.9370 C 0 0 0 0 0 0 2.1149 4.9260 -1.4176 N 0 0 0 0 0 0 2.2066 4.1334 -0.3273 C 0 0 0 0 0 0 3.4118 3.5764 -0.1665 N 0 0 0 0 0 0 4.1746 4.0425 -1.2112 N 0 0 0 0 0 0 3.3627 4.8271 -1.9207 C 0 0 0 0 0 0 3.9015 5.6920 -3.4164 S 0 0 0 0 0 0 1.0628 3.8612 0.6187 C 0 0 2 0 0 0 0.1807 4.4094 0.2897 H 0 0 0 0 0 0 1.3748 4.3050 2.0551 C 0 0 0 0 0 0 0.7300 2.4405 0.5732 N 0 0 0 0 0 0 0.3843 1.7698 -0.5323 C 0 0 0 0 0 0 0.0555 2.3253 -1.5791 O 0 0 0 0 0 0 0.3280 0.2785 -0.3843 C 0 0 0 0 0 0 1.2853 -0.4110 0.3958 C 0 0 0 0 0 0 1.2279 -1.8134 0.5166 C 0 0 0 0 0 0 0.2210 -2.5410 -0.1494 C 0 0 0 0 0 0 -0.7257 -1.8598 -0.9409 C 0 0 0 0 0 0 -0.6670 -0.4577 -1.0625 C 0 0 0 0 0 0 0.1599 -4.0489 -0.0202 C 0 0 0 0 0 0 -0.0704 7.5510 -1.6177 H 0 0 0 0 0 0 0.6043 6.8657 -0.1433 H 0 0 0 0 0 0 1.6615 7.6452 -1.3192 H 0 0 0 0 0 0 1.1157 5.8435 -3.0041 H 0 0 0 0 0 0 0.0808 5.0531 -1.8594 H 0 0 0 0 0 0 5.1228 5.1511 -3.4128 H 0 0 0 0 0 0 0.5314 4.1210 2.7206 H 0 0 0 0 0 0 2.2433 3.7794 2.4544 H 0 0 0 0 0 0 1.5960 5.3723 2.0878 H 0 0 0 0 0 0 0.9593 1.8830 1.3784 H 0 0 0 0 0 0 2.0812 0.1265 0.8914 H 0 0 0 0 0 0 1.9661 -2.3282 1.1149 H 0 0 0 0 0 0 -1.4972 -2.4078 -1.4625 H 0 0 0 0 0 0 -1.3898 0.0582 -1.6794 H 0 0 0 0 0 0 -0.2561 -4.5001 -0.9215 H 0 0 0 0 0 0 1.1547 -4.4673 0.1354 H 0 0 0 0 0 0 -0.4678 -4.3289 0.8260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00813757 > 9_S_12_4_11_10 > -21.1669 > 0.000104562 > 1 > 9_S_12_4_11_10 > 9_S_12_4_11_10 > ZINC00813757-534 $$$$ ZINC00813763 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.0342 0.9519 1.1621 C 0 0 0 0 0 0 -0.9409 1.8042 0.5524 C 0 0 0 0 0 0 0.0452 1.2145 -0.2641 C 0 0 0 0 0 0 1.0712 2.0058 -0.8143 C 0 0 0 0 0 0 1.1101 3.3903 -0.5576 C 0 0 0 0 0 0 0.1153 3.9940 0.2463 C 0 0 0 0 0 0 -0.8984 3.1901 0.8107 C 0 0 0 0 0 0 0.1501 5.4644 0.5393 C 0 0 0 0 0 0 -0.2236 5.9162 1.6204 O 0 0 0 0 0 0 0.5317 6.2397 -0.4817 N 0 0 0 0 0 0 0.8424 7.6625 -0.3819 C 0 0 1 0 0 0 -0.0530 8.1489 0.0063 H 0 0 0 0 0 0 1.9664 7.8372 0.6138 C 0 0 0 0 0 0 3.1682 7.2737 0.4497 N 0 0 0 0 0 0 3.8989 7.6394 1.5560 N 0 0 0 0 0 0 3.0745 8.3796 2.2980 C 0 0 0 0 0 0 1.8511 8.5467 1.7561 N 0 0 0 0 0 0 0.7034 9.2763 2.2708 C 0 0 0 0 0 0 3.5669 9.0965 3.8848 S 0 0 0 0 0 0 1.1497 8.2726 -1.7738 C 0 0 0 0 0 0 0.0305 7.9970 -2.7974 C 0 0 0 0 0 0 1.4323 9.7839 -1.6940 C 0 0 0 0 0 0 -1.7218 0.5848 2.1399 H 0 0 0 0 0 0 -2.9515 1.5277 1.2884 H 0 0 0 0 0 0 -2.2602 0.0941 0.5281 H 0 0 0 0 0 0 0.0260 0.1522 -0.4614 H 0 0 0 0 0 0 1.8354 1.5479 -1.4255 H 0 0 0 0 0 0 1.9198 3.9785 -0.9656 H 0 0 0 0 0 0 -1.6452 3.6462 1.4461 H 0 0 0 0 0 0 0.7971 5.7700 -1.3301 H 0 0 0 0 0 0 -0.1014 8.5755 2.4963 H 0 0 0 0 0 0 0.9569 9.8172 3.1816 H 0 0 0 0 0 0 0.3587 9.9953 1.5277 H 0 0 0 0 0 0 4.7717 8.5197 3.8879 H 0 0 0 0 0 0 2.0580 7.7985 -2.1509 H 0 0 0 0 0 0 -0.9222 8.4095 -2.4633 H 0 0 0 0 0 0 0.2635 8.4459 -3.7636 H 0 0 0 0 0 0 -0.1133 6.9305 -2.9710 H 0 0 0 0 0 0 2.2888 9.9991 -1.0537 H 0 0 0 0 0 0 1.6614 10.1939 -2.6782 H 0 0 0 0 0 0 0.5753 10.3301 -1.2986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 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 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813763 > 11_R_10_13_20_12 > -22.2525 > 7.47487e-05 > 1 > 11_R_10_13_20_12 > 11_R_10_13_20_12 > ZINC00813763-535 $$$$ ZINC00813764 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.9991 0.9996 -1.1522 C 0 0 0 0 0 0 -0.8884 1.8262 -0.5384 C 0 0 0 0 0 0 0.1030 1.2074 0.2496 C 0 0 0 0 0 0 1.1418 1.9762 0.8080 C 0 0 0 0 0 0 1.1867 3.3671 0.5901 C 0 0 0 0 0 0 0.1842 4.0001 -0.1810 C 0 0 0 0 0 0 -0.8425 3.2192 -0.7542 C 0 0 0 0 0 0 0.2236 5.4785 -0.4299 C 0 0 0 0 0 0 -0.1679 5.9664 -1.4891 O 0 0 0 0 0 0 0.6285 6.2193 0.6071 N 0 0 0 0 0 0 0.9589 7.6388 0.5424 C 0 0 2 0 0 0 0.0537 8.1387 0.1974 H 0 0 0 0 0 0 2.0295 7.8673 -0.5035 C 0 0 0 0 0 0 3.2214 7.2610 -0.4726 N 0 0 0 0 0 0 3.8910 7.7029 -1.5890 N 0 0 0 0 0 0 3.0440 8.5250 -2.2081 C 0 0 0 0 0 0 1.8644 8.6763 -1.5723 N 0 0 0 0 0 0 0.7095 9.4754 -1.9502 C 0 0 0 0 0 0 3.4540 9.3616 -3.7595 S 0 0 0 0 0 0 1.2985 8.2131 1.9429 C 0 0 0 0 0 0 0.0249 8.4072 2.7850 C 0 0 0 0 0 0 2.3292 7.3835 2.7366 C 0 0 0 0 0 0 -2.8533 0.9559 -0.4764 H 0 0 0 0 0 0 -2.3292 1.4335 -2.0966 H 0 0 0 0 0 0 -1.6637 -0.0188 -1.3505 H 0 0 0 0 0 0 0.0776 0.1406 0.4195 H 0 0 0 0 0 0 1.9106 1.4962 1.3962 H 0 0 0 0 0 0 2.0056 3.9385 1.0037 H 0 0 0 0 0 0 -1.5972 3.6988 -1.3623 H 0 0 0 0 0 0 0.9047 5.7248 1.4375 H 0 0 0 0 0 0 0.4184 10.1212 -1.1219 H 0 0 0 0 0 0 0.9298 10.1022 -2.8133 H 0 0 0 0 0 0 -0.1206 8.8146 -2.2036 H 0 0 0 0 0 0 4.6354 8.7530 -3.8942 H 0 0 0 0 0 0 1.7233 9.2064 1.7871 H 0 0 0 0 0 0 -0.6901 9.0581 2.2805 H 0 0 0 0 0 0 -0.4744 7.4577 2.9814 H 0 0 0 0 0 0 0.2546 8.8650 3.7478 H 0 0 0 0 0 0 3.2630 7.2661 2.1866 H 0 0 0 0 0 0 2.5789 7.8736 3.6781 H 0 0 0 0 0 0 1.9594 6.3874 2.9794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 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 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813764 > 11_S_10_13_20_12 > -21.1575 > 5.00843e-05 > 1 > 11_S_10_13_20_12 > 11_S_10_13_20_12 > ZINC00813764-536 $$$$ ZINC00813789 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 7.0843 -2.2079 -3.2673 C 0 0 0 0 0 0 8.0652 -1.6728 -2.2165 C 0 0 0 0 0 0 7.7010 -0.3426 -1.7440 N 0 0 0 0 0 0 6.8917 0.0308 -0.7276 C 0 0 0 0 0 0 6.8252 1.3564 -0.5543 N 0 0 0 0 0 0 7.6194 1.8973 -1.5373 N 0 0 0 0 0 0 8.1023 0.8559 -2.2150 C 0 0 0 0 0 0 9.2119 1.0401 -3.6326 S 0 0 0 0 0 0 6.1433 -0.9420 0.1571 C 0 0 1 0 0 0 6.1531 -1.9261 -0.3121 H 0 0 0 0 0 0 6.7474 -1.0649 1.5809 C 0 0 0 0 0 0 5.9129 -1.9800 2.4991 C 0 0 0 0 0 0 8.2125 -1.5377 1.5606 C 0 0 0 0 0 0 4.7412 -0.5354 0.2239 N 0 0 0 0 0 0 3.9260 -0.3757 -0.8245 C 0 0 0 0 0 0 4.1831 -0.8013 -1.9483 O 0 0 0 0 0 0 2.6117 0.2773 -0.5155 C 0 0 0 0 0 0 1.4414 -0.1509 -1.1792 C 0 0 0 0 0 0 0.2019 0.4605 -0.9058 C 0 0 0 0 0 0 0.1267 1.5138 0.0254 C 0 0 0 0 0 0 1.2921 1.9612 0.6767 C 0 0 0 0 0 0 2.5318 1.3491 0.4046 C 0 0 0 0 0 0 6.0837 -2.3338 -2.8548 H 0 0 0 0 0 0 7.0086 -1.5312 -4.1193 H 0 0 0 0 0 0 7.4079 -3.1784 -3.6436 H 0 0 0 0 0 0 9.0713 -1.6339 -2.6347 H 0 0 0 0 0 0 8.1251 -2.3533 -1.3681 H 0 0 0 0 0 0 9.1396 2.3738 -3.6459 H 0 0 0 0 0 0 6.7434 -0.0681 2.0262 H 0 0 0 0 0 0 5.8349 -2.9875 2.0887 H 0 0 0 0 0 0 6.3654 -2.0614 3.4881 H 0 0 0 0 0 0 4.9006 -1.6034 2.6461 H 0 0 0 0 0 0 8.8484 -0.8566 0.9938 H 0 0 0 0 0 0 8.6227 -1.5871 2.5698 H 0 0 0 0 0 0 8.3060 -2.5299 1.1182 H 0 0 0 0 0 0 4.4151 -0.1681 1.1010 H 0 0 0 0 0 0 1.4974 -0.9531 -1.9021 H 0 0 0 0 0 0 -0.6894 0.1245 -1.4160 H 0 0 0 0 0 0 -0.8230 1.9864 0.2308 H 0 0 0 0 0 0 1.2368 2.7818 1.3776 H 0 0 0 0 0 0 3.4215 1.7225 0.8917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813789 > 9_R_14_4_11_10 > -13.4979 > 9.94948e-05 > 1 > 9_R_14_4_11_10 > 9_R_14_4_11_10 > ZINC00813789-537 $$$$ ZINC00813790 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.3353 -3.2404 1.5987 C 0 0 0 0 0 0 7.2822 -2.2494 2.1102 C 0 0 0 0 0 0 7.5348 -0.8868 1.6553 N 0 0 0 0 0 0 7.1266 -0.2438 0.5361 C 0 0 0 0 0 0 7.5082 1.0378 0.4904 N 0 0 0 0 0 0 8.2453 1.2486 1.6303 N 0 0 0 0 0 0 8.2236 0.0877 2.2839 C 0 0 0 0 0 0 9.0562 -0.1539 3.8726 S 0 0 0 0 0 0 6.2683 -0.8720 -0.5442 C 0 0 2 0 0 0 6.1188 -1.9201 -0.2883 H 0 0 0 0 0 0 6.8791 -0.8622 -1.9763 C 0 0 0 0 0 0 6.7771 0.4961 -2.7033 C 0 0 0 0 0 0 8.3248 -1.3872 -2.0175 C 0 0 0 0 0 0 4.9453 -0.2545 -0.5330 N 0 0 0 0 0 0 4.1418 -0.1395 0.5299 C 0 0 0 0 0 0 4.2955 -0.7852 1.5646 O 0 0 0 0 0 0 2.9634 0.7689 0.3407 C 0 0 0 0 0 0 1.7237 0.4438 0.9332 C 0 0 0 0 0 0 0.6115 1.2935 0.7724 C 0 0 0 0 0 0 0.7352 2.4816 0.0271 C 0 0 0 0 0 0 1.9728 2.8239 -0.5503 C 0 0 0 0 0 0 3.0851 1.9738 -0.3909 C 0 0 0 0 0 0 8.1458 -4.2401 1.9904 H 0 0 0 0 0 0 8.3290 -3.3071 0.5122 H 0 0 0 0 0 0 9.3380 -2.9480 1.9129 H 0 0 0 0 0 0 7.2639 -2.2568 3.2002 H 0 0 0 0 0 0 6.2815 -2.5562 1.8080 H 0 0 0 0 0 0 9.4492 1.1185 3.9761 H 0 0 0 0 0 0 6.2807 -1.5572 -2.5676 H 0 0 0 0 0 0 7.3309 1.2760 -2.1799 H 0 0 0 0 0 0 7.1918 0.4297 -3.7096 H 0 0 0 0 0 0 5.7472 0.8347 -2.8110 H 0 0 0 0 0 0 9.0055 -0.7402 -1.4620 H 0 0 0 0 0 0 8.3950 -2.3893 -1.5966 H 0 0 0 0 0 0 8.6934 -1.4431 -3.0422 H 0 0 0 0 0 0 4.7035 0.3031 -1.3337 H 0 0 0 0 0 0 1.6274 -0.4631 1.5142 H 0 0 0 0 0 0 -0.3345 1.0357 1.2265 H 0 0 0 0 0 0 -0.1166 3.1358 -0.0917 H 0 0 0 0 0 0 2.0714 3.7447 -1.1073 H 0 0 0 0 0 0 4.0346 2.2648 -0.8177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813790 > 9_S_14_4_11_10 > -11.8029 > 7.12195e-05 > 1 > 9_S_14_4_11_10 > 9_S_14_4_11_10 > ZINC00813790-538 $$$$ ZINC00813848 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.9011 2.1151 2.0975 C 0 0 0 0 0 0 1.6460 2.1410 0.7699 C 0 0 0 0 0 0 2.9580 2.6624 0.7435 C 0 0 0 0 0 0 3.6791 2.7281 -0.4628 C 0 0 0 0 0 0 3.0939 2.2707 -1.6564 C 0 0 0 0 0 0 1.7872 1.7479 -1.6409 C 0 0 0 0 0 0 1.0505 1.6777 -0.4355 C 0 0 0 0 0 0 -0.3368 1.1015 -0.4615 C 0 0 0 0 0 0 -0.6953 0.2256 0.3237 O 0 0 0 0 0 0 -1.1462 1.6341 -1.3843 N 0 0 0 0 0 0 -2.5993 1.4808 -1.4023 C 0 0 2 0 0 0 -2.7943 0.4159 -1.5275 H 0 0 0 0 0 0 -3.2090 2.2318 -2.5936 C 0 0 0 0 0 0 -3.1760 1.9419 -0.0841 C 0 0 0 0 0 0 -2.8788 3.1302 0.4549 N 0 0 0 0 0 0 -3.5694 3.1795 1.6430 N 0 0 0 0 0 0 -4.2308 2.0242 1.7159 C 0 0 0 0 0 0 -4.0431 1.2147 0.6539 N 0 0 0 0 0 0 -4.6197 -0.0977 0.4024 C 0 0 0 0 0 0 -3.7660 -1.2146 0.9673 C 0 0 0 0 0 0 -4.1785 -2.0826 1.9031 C 0 0 0 0 0 0 -5.2962 1.5918 3.1136 S 0 0 0 0 0 0 0.7603 1.0878 2.4350 H 0 0 0 0 0 0 1.4471 2.6506 2.8742 H 0 0 0 0 0 0 -0.0800 2.5834 2.0026 H 0 0 0 0 0 0 3.4196 3.0194 1.6529 H 0 0 0 0 0 0 4.6825 3.1284 -0.4703 H 0 0 0 0 0 0 3.6499 2.3153 -2.5817 H 0 0 0 0 0 0 1.3564 1.3837 -2.5625 H 0 0 0 0 0 0 -0.7554 2.3978 -1.9106 H 0 0 0 0 0 0 -2.7963 1.8809 -3.5395 H 0 0 0 0 0 0 -4.2890 2.0858 -2.6288 H 0 0 0 0 0 0 -3.0265 3.3048 -2.5201 H 0 0 0 0 0 0 -5.6204 -0.1336 0.8346 H 0 0 0 0 0 0 -4.7519 -0.2411 -0.6693 H 0 0 0 0 0 0 -2.7595 -1.2991 0.5803 H 0 0 0 0 0 0 -5.1735 -2.0332 2.3213 H 0 0 0 0 0 0 -3.5194 -2.8573 2.2679 H 0 0 0 0 0 0 -5.0011 2.6922 3.8108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 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 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00813848 > 11_R_10_14_13_12 > -17.5447 > 0.000213057 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC00813848-539 $$$$ ZINC00813887 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.7100 -0.4886 -0.0077 C 0 0 0 0 0 0 2.4261 0.2952 0.1683 C 0 0 0 0 0 0 1.4195 -0.1808 1.0326 C 0 0 0 0 0 0 0.2289 0.5526 1.2023 C 0 0 0 0 0 0 0.0275 1.7616 0.5026 C 0 0 0 0 0 0 1.0488 2.2454 -0.3479 C 0 0 0 0 0 0 2.2402 1.5129 -0.5169 C 0 0 0 0 0 0 -1.2411 2.5365 0.7008 C 0 0 0 0 0 0 -1.8332 2.5420 1.7789 O 0 0 0 0 0 0 -1.7168 3.1388 -0.3943 N 0 0 0 0 0 0 -2.7974 4.1189 -0.4069 C 0 0 1 0 0 0 -3.6648 3.6095 0.0131 H 0 0 0 0 0 0 -2.4556 5.2686 0.5170 C 0 0 0 0 0 0 -1.3492 6.0083 0.3833 N 0 0 0 0 0 0 -1.3865 6.9201 1.4116 N 0 0 0 0 0 0 -2.5015 6.6456 2.0884 C 0 0 0 0 0 0 -3.2190 5.6273 1.5718 N 0 0 0 0 0 0 -4.4682 5.0490 2.0408 C 0 0 0 0 0 0 -2.9999 7.5677 3.5635 S 0 0 0 0 0 0 -3.1673 4.5461 -1.8516 C 0 0 0 0 0 0 -1.9608 4.9584 -2.7206 C 0 0 0 0 0 0 -3.9725 3.4454 -2.5651 C 0 0 0 0 0 0 4.1312 -0.3295 -1.0007 H 0 0 0 0 0 0 4.4459 -0.1741 0.7326 H 0 0 0 0 0 0 3.5337 -1.5576 0.1153 H 0 0 0 0 0 0 1.5571 -1.1056 1.5743 H 0 0 0 0 0 0 -0.5358 0.1870 1.8735 H 0 0 0 0 0 0 0.9354 3.1899 -0.8609 H 0 0 0 0 0 0 3.0146 1.8958 -1.1662 H 0 0 0 0 0 0 -1.1693 3.0537 -1.2330 H 0 0 0 0 0 0 -4.2861 4.0344 2.3976 H 0 0 0 0 0 0 -4.8905 5.6332 2.8574 H 0 0 0 0 0 0 -5.1929 5.0220 1.2272 H 0 0 0 0 0 0 -1.8926 8.3141 3.5959 H 0 0 0 0 0 0 -3.8272 5.4118 -1.7704 H 0 0 0 0 0 0 -1.2739 4.1302 -2.8938 H 0 0 0 0 0 0 -2.2902 5.3146 -3.6971 H 0 0 0 0 0 0 -1.3938 5.7705 -2.2652 H 0 0 0 0 0 0 -3.3878 2.5320 -2.6804 H 0 0 0 0 0 0 -4.8764 3.1910 -2.0105 H 0 0 0 0 0 0 -4.2837 3.7664 -3.5598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 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 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813887 > 11_R_10_13_20_12 > -21.1174 > 7.24099e-05 > 1 > 11_R_10_13_20_12 > 11_R_10_13_20_12 > ZINC00813887-540 $$$$ ZINC00813888 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.9060 4.0472 -0.0467 C 0 0 0 0 0 0 3.6383 3.2414 0.1477 C 0 0 0 0 0 0 2.6429 3.6923 1.0381 C 0 0 0 0 0 0 1.4652 2.9413 1.2204 C 0 0 0 0 0 0 1.2641 1.7411 0.5054 C 0 0 0 0 0 0 2.2727 1.2846 -0.3747 C 0 0 0 0 0 0 3.4513 2.0347 -0.5563 C 0 0 0 0 0 0 0.0096 0.9474 0.7176 C 0 0 0 0 0 0 -0.5554 0.9133 1.8095 O 0 0 0 0 0 0 -0.4851 0.3601 -0.3776 N 0 0 0 0 0 0 -1.5639 -0.6233 -0.3854 C 0 0 2 0 0 0 -2.4265 -0.1412 0.0756 H 0 0 0 0 0 0 -1.1447 -1.7987 0.4680 C 0 0 0 0 0 0 -0.0603 -2.5337 0.1991 N 0 0 0 0 0 0 -0.0012 -3.4788 1.1965 N 0 0 0 0 0 0 -1.0444 -3.2265 1.9878 C 0 0 0 0 0 0 -1.8041 -2.1903 1.5787 N 0 0 0 0 0 0 -3.0016 -1.6267 2.1811 C 0 0 0 0 0 0 -1.4027 -4.1991 3.4711 S 0 0 0 0 0 0 -1.9569 -1.0193 -1.8320 C 0 0 0 0 0 0 -3.1266 -2.0199 -1.8610 C 0 0 0 0 0 0 -2.2863 0.2052 -2.7086 C 0 0 0 0 0 0 5.1622 4.5946 0.8609 H 0 0 0 0 0 0 5.7462 3.3981 -0.2949 H 0 0 0 0 0 0 4.7748 4.7654 -0.8562 H 0 0 0 0 0 0 2.7789 4.6117 1.5893 H 0 0 0 0 0 0 0.7098 3.2871 1.9123 H 0 0 0 0 0 0 2.1597 0.3481 -0.9022 H 0 0 0 0 0 0 4.2147 1.6741 -1.2309 H 0 0 0 0 0 0 0.0444 0.4677 -1.2254 H 0 0 0 0 0 0 -3.8055 -1.5950 1.4459 H 0 0 0 0 0 0 -3.3339 -2.2238 3.0293 H 0 0 0 0 0 0 -2.7910 -0.6152 2.5305 H 0 0 0 0 0 0 -0.3030 -4.9503 3.3686 H 0 0 0 0 0 0 -1.0985 -1.5201 -2.2839 H 0 0 0 0 0 0 -4.0219 -1.6011 -1.4003 H 0 0 0 0 0 0 -3.3801 -2.2994 -2.8841 H 0 0 0 0 0 0 -2.8799 -2.9416 -1.3324 H 0 0 0 0 0 0 -1.4346 0.8778 -2.8108 H 0 0 0 0 0 0 -2.5715 -0.0991 -3.7162 H 0 0 0 0 0 0 -3.1139 0.7800 -2.2912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 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 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC00813888 > 11_S_10_13_20_12 > -22.2016 > 0.000104452 > 1 > 11_S_10_13_20_12 > 11_S_10_13_20_12 > ZINC00813888-541 $$$$ ZINC00813893 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.0923 -0.7064 1.7117 C 0 0 0 0 0 0 -4.8191 0.0051 0.5622 C 0 0 0 0 0 0 -4.4019 1.3948 0.4326 N 0 0 0 0 0 0 -3.3683 1.9237 -0.2565 C 0 0 0 0 0 0 -3.2892 3.2568 -0.1673 N 0 0 0 0 0 0 -4.3303 3.6327 0.6489 N 0 0 0 0 0 0 -4.9529 2.4998 0.9757 C 0 0 0 0 0 0 -6.4039 2.4522 2.0555 S 0 0 0 0 0 0 -2.4060 1.0980 -1.0623 C 0 0 1 0 0 0 -2.4027 0.0771 -0.6782 H 0 0 0 0 0 0 -2.7715 1.0798 -2.5539 C 0 0 0 0 0 0 -1.0911 1.6866 -0.8576 N 0 0 0 0 0 0 0.0627 1.0165 -0.8227 C 0 0 0 0 0 0 0.1304 -0.1986 -0.9995 O 0 0 0 0 0 0 1.2735 1.8534 -0.5015 C 0 0 0 0 0 0 1.4167 3.1156 -1.1269 C 0 0 0 0 0 0 2.5359 3.9286 -0.8695 C 0 0 0 0 0 0 3.5339 3.4858 0.0149 C 0 0 0 0 0 0 3.4118 2.2308 0.6378 C 0 0 0 0 0 0 2.2917 1.4072 0.3888 C 0 0 0 0 0 0 2.2174 0.0652 1.1031 C 0 0 0 0 0 0 -4.4173 -1.7441 1.7927 H 0 0 0 0 0 0 -3.0117 -0.7097 1.5652 H 0 0 0 0 0 0 -4.2974 -0.2219 2.6672 H 0 0 0 0 0 0 -5.8973 -0.0298 0.7214 H 0 0 0 0 0 0 -4.6408 -0.5107 -0.3817 H 0 0 0 0 0 0 -6.4298 3.7730 2.2546 H 0 0 0 0 0 0 -2.0634 0.4779 -3.1243 H 0 0 0 0 0 0 -3.7641 0.6558 -2.7061 H 0 0 0 0 0 0 -2.7735 2.0863 -2.9739 H 0 0 0 0 0 0 -1.0821 2.6695 -0.6213 H 0 0 0 0 0 0 0.6691 3.4675 -1.8235 H 0 0 0 0 0 0 2.6313 4.8893 -1.3549 H 0 0 0 0 0 0 4.3958 4.1062 0.2131 H 0 0 0 0 0 0 4.1895 1.9029 1.3124 H 0 0 0 0 0 0 2.3508 -0.7504 0.3916 H 0 0 0 0 0 0 2.9920 -0.0271 1.8645 H 0 0 0 0 0 0 1.2537 -0.0609 1.5971 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00813893 > 9_R_12_4_11_10 > -11.6139 > 8.80003e-05 > 1 > 9_R_12_4_11_10 > 9_R_12_4_11_10 > ZINC00813893-542 $$$$ ZINC00813894 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9567 1.9367 -7.6973 C 0 0 0 0 0 0 -2.7618 1.4048 -6.5042 C 0 0 0 0 0 0 -2.5430 -0.0199 -6.2831 N 0 0 0 0 0 0 -1.5225 -0.6553 -5.6654 C 0 0 0 0 0 0 -1.6645 -1.9849 -5.6224 N 0 0 0 0 0 0 -2.8502 -2.2493 -6.2655 N 0 0 0 0 0 0 -3.3261 -1.0607 -6.6369 C 0 0 0 0 0 0 -4.8830 -0.8707 -7.5398 S 0 0 0 0 0 0 -0.3373 0.0475 -5.0671 C 0 0 2 0 0 0 -0.5348 1.1180 -5.0155 H 0 0 0 0 0 0 0.9436 -0.1768 -5.8849 C 0 0 0 0 0 0 -0.1901 -0.4903 -3.7232 N 0 0 0 0 0 0 0.1473 0.2102 -2.6381 C 0 0 0 0 0 0 0.4056 1.4119 -2.6758 O 0 0 0 0 0 0 0.1404 -0.5726 -1.3510 C 0 0 0 0 0 0 0.7098 -1.8689 -1.3371 C 0 0 0 0 0 0 0.7388 -2.6346 -0.1569 C 0 0 0 0 0 0 0.2028 -2.1096 1.0310 C 0 0 0 0 0 0 -0.3584 -0.8201 1.0370 C 0 0 0 0 0 0 -0.3950 -0.0433 -0.1420 C 0 0 0 0 0 0 -1.0246 1.3404 -0.0680 C 0 0 0 0 0 0 -0.8836 1.8306 -7.5403 H 0 0 0 0 0 0 -2.2159 1.4072 -8.6151 H 0 0 0 0 0 0 -2.1609 2.9955 -7.8597 H 0 0 0 0 0 0 -3.8247 1.5834 -6.6677 H 0 0 0 0 0 0 -2.5128 1.9508 -5.5941 H 0 0 0 0 0 0 -5.1439 -2.1805 -7.5753 H 0 0 0 0 0 0 1.1937 -1.2365 -5.9488 H 0 0 0 0 0 0 0.8279 0.1951 -6.9028 H 0 0 0 0 0 0 1.7910 0.3425 -5.4365 H 0 0 0 0 0 0 -0.4705 -1.4533 -3.6006 H 0 0 0 0 0 0 1.1433 -2.2843 -2.2357 H 0 0 0 0 0 0 1.1774 -3.6221 -0.1618 H 0 0 0 0 0 0 0.2255 -2.6936 1.9398 H 0 0 0 0 0 0 -0.7628 -0.4290 1.9595 H 0 0 0 0 0 0 -0.2604 2.1107 -0.1779 H 0 0 0 0 0 0 -1.7662 1.4743 -0.8558 H 0 0 0 0 0 0 -1.5257 1.5023 0.8865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00813894 > 9_S_12_4_11_10 > -11.1883 > 3.85116e-05 > 1 > 9_S_12_4_11_10 > 9_S_12_4_11_10 > ZINC00813894-543 $$$$ ZINC00817511 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 11.0435 6.0174 -0.6069 C 0 0 0 0 0 0 9.8309 5.1275 -0.3307 C 0 0 0 0 0 0 8.6653 5.8374 -0.7225 O 0 0 0 0 0 0 7.4247 5.2856 -0.4737 C 0 0 0 0 0 0 7.2585 3.9542 -0.0119 C 0 0 0 0 0 0 5.9752 3.4141 0.1946 C 0 0 0 0 0 0 4.8257 4.1893 -0.0685 C 0 0 0 0 0 0 4.9871 5.5185 -0.5098 C 0 0 0 0 0 0 6.2691 6.0767 -0.7139 C 0 0 0 0 0 0 6.3665 7.4748 -1.1785 N 0 3 0 0 0 0 5.5351 7.8559 -1.9976 O 0 0 0 0 0 0 7.2371 8.1980 -0.7051 O 0 5 0 0 0 0 3.4456 3.6424 0.1597 C 0 0 0 0 0 0 2.5492 4.3864 0.5500 O 0 0 0 0 0 0 3.2957 2.3576 -0.2034 N 0 0 0 0 0 0 2.1694 1.5148 -0.0546 C 0 0 0 0 0 0 2.1787 0.3462 -0.8463 C 0 0 0 0 0 0 1.1069 -0.5621 -0.7524 C 0 0 0 0 0 0 0.0584 -0.2860 0.1383 C 0 0 0 0 0 0 0.1318 0.8920 0.9000 C 0 0 0 0 0 0 1.1622 1.7574 0.8112 N 0 0 0 0 0 0 -1.5046 -1.5520 0.3189 Br 0 0 0 0 0 0 10.9765 6.9505 -0.0466 H 0 0 0 0 0 0 11.9696 5.5192 -0.3204 H 0 0 0 0 0 0 11.1100 6.2690 -1.6656 H 0 0 0 0 0 0 9.7916 4.8815 0.7317 H 0 0 0 0 0 0 9.9211 4.1996 -0.8973 H 0 0 0 0 0 0 8.1071 3.3197 0.1930 H 0 0 0 0 0 0 5.8868 2.4047 0.5707 H 0 0 0 0 0 0 4.1121 6.1288 -0.6906 H 0 0 0 0 0 0 4.0977 1.9496 -0.6492 H 0 0 0 0 0 0 2.9844 0.1381 -1.5346 H 0 0 0 0 0 0 1.0884 -1.4584 -1.3545 H 0 0 0 0 0 0 -0.6498 1.1429 1.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00817511 > 2.77079 > 6.69393e-05 > 1 > ZINC00817511-544 $$$$ ZINC00820996 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.3609 3.7684 0.1995 C 0 0 0 0 0 0 5.6383 2.4419 0.1288 C 0 0 0 0 0 0 6.3568 1.2308 0.3095 C 0 0 0 0 0 0 5.7017 0.0233 0.2440 C 0 0 0 0 0 0 4.3633 0.0299 0.0011 N 0 0 0 0 0 0 3.6726 1.2495 -0.1808 C 0 0 0 0 0 0 4.3281 2.4232 -0.1008 N 0 0 0 0 0 0 2.3663 0.8766 -0.3933 C 0 0 0 0 0 0 2.3591 -0.5383 -0.3450 C 0 0 0 0 0 0 3.5352 -1.0654 -0.0942 N 0 0 0 0 0 0 1.2606 1.8203 -0.6721 C 0 0 0 0 0 0 1.3990 2.7914 -1.4095 O 0 0 0 0 0 0 0.1236 1.5000 -0.0335 N 0 0 0 0 0 0 -1.1537 2.1211 -0.0485 C 0 0 0 0 0 0 -1.4734 3.2794 -0.7985 C 0 0 0 0 0 0 -2.7709 3.8203 -0.7460 C 0 0 0 0 0 0 -3.7546 3.2115 0.0516 C 0 0 0 0 0 0 -3.4440 2.0602 0.7983 C 0 0 0 0 0 0 -2.1408 1.5048 0.7547 C 0 0 0 0 0 0 -1.7614 0.3765 1.4571 O 0 0 0 0 0 0 -2.7256 -0.2528 2.2893 C 0 0 0 0 0 0 -5.3453 3.8749 0.1154 Cl 0 0 0 0 0 0 6.4071 -1.3071 0.4295 C 0 0 0 0 0 0 7.1619 3.8046 -0.5386 H 0 0 0 0 0 0 5.6777 4.5950 -0.0004 H 0 0 0 0 0 0 6.7910 3.9141 1.1901 H 0 0 0 0 0 0 7.4255 1.2580 0.4982 H 0 0 0 0 0 0 1.5084 -1.1887 -0.4954 H 0 0 0 0 0 0 0.1655 0.6987 0.5760 H 0 0 0 0 0 0 -0.7454 3.7754 -1.4214 H 0 0 0 0 0 0 -3.0103 4.7042 -1.3188 H 0 0 0 0 0 0 -4.2278 1.6235 1.3966 H 0 0 0 0 0 0 -3.0784 0.4208 3.0715 H 0 0 0 0 0 0 -3.5772 -0.6138 1.7109 H 0 0 0 0 0 0 -2.2715 -1.1146 2.7782 H 0 0 0 0 0 0 6.2864 -1.9227 -0.4624 H 0 0 0 0 0 0 7.4726 -1.1738 0.6136 H 0 0 0 0 0 0 5.9763 -1.8457 1.2740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00820996 > -12.0957 > 0.000102851 > 1 > ZINC00820996-545 $$$$ ZINC00830170 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3959 1.6471 0.3015 C 0 0 0 0 0 0 -1.1070 2.2399 0.3577 O 0 0 0 0 0 0 -0.0061 1.4377 0.1372 C 0 0 0 0 0 0 -0.0783 0.0317 -0.0070 C 0 0 0 0 0 0 1.0854 -0.7334 -0.2273 C 0 0 0 0 0 0 2.3342 -0.0826 -0.3413 C 0 0 0 0 0 0 2.4290 1.3225 -0.1998 C 0 0 0 0 0 0 1.2569 2.0688 0.0539 C 0 0 0 0 0 0 1.3556 3.4305 0.1822 O 0 0 0 0 0 0 1.3150 3.8743 1.5276 C 0 0 0 0 0 0 3.6159 2.0207 -0.2823 O 0 0 0 0 0 0 4.7692 1.3429 -0.7563 C 0 0 0 0 0 0 0.9730 -2.2221 -0.3800 C 0 0 0 0 0 0 -0.0252 -2.7133 -0.9024 O 0 0 0 0 0 0 1.9736 -2.9092 0.1965 N 0 0 0 0 0 0 2.2272 -4.3009 0.1836 C 0 0 0 0 0 0 3.1635 -4.7534 1.1381 C 0 0 0 0 0 0 3.4928 -6.1213 1.1909 C 0 0 0 0 0 0 2.8863 -7.0016 0.2819 C 0 0 0 0 0 0 1.9745 -6.4693 -0.6446 C 0 0 0 0 0 0 1.6645 -5.1580 -0.6950 N 0 0 0 0 0 0 3.3195 -8.9739 0.3075 Br 0 0 0 0 0 0 -3.1527 2.4212 0.4271 H 0 0 0 0 0 0 -2.5736 1.1663 -0.6617 H 0 0 0 0 0 0 -2.5346 0.9187 1.1014 H 0 0 0 0 0 0 -1.0228 -0.4892 0.0500 H 0 0 0 0 0 0 3.2135 -0.6716 -0.5498 H 0 0 0 0 0 0 2.1126 3.4175 2.1153 H 0 0 0 0 0 0 1.4532 4.9548 1.5582 H 0 0 0 0 0 0 0.3589 3.6466 2.0001 H 0 0 0 0 0 0 5.0950 0.5739 -0.0550 H 0 0 0 0 0 0 4.5953 0.8928 -1.7348 H 0 0 0 0 0 0 5.5856 2.0571 -0.8632 H 0 0 0 0 0 0 2.6251 -2.3454 0.7125 H 0 0 0 0 0 0 3.6259 -4.0748 1.8395 H 0 0 0 0 0 0 4.2007 -6.4912 1.9177 H 0 0 0 0 0 0 1.4870 -7.1084 -1.3658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC00830170 > -6.90122 > 0.000234696 > 1 > ZINC00830170-546 $$$$ ZINC00834243 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5459 3.5027 -0.4977 C 0 0 0 0 0 0 -1.1996 2.9617 -0.0441 C 0 0 0 0 0 0 -0.1138 3.8532 0.0920 C 0 0 0 0 0 0 1.1460 3.3857 0.5068 C 0 0 0 0 0 0 1.3277 2.0222 0.7925 C 0 0 0 0 0 0 0.2515 1.1247 0.6612 C 0 0 0 0 0 0 -1.0191 1.5829 0.2328 C 0 0 0 0 0 0 -2.1435 0.7214 0.1065 N 0 0 0 0 0 0 -2.1844 -0.6139 -0.0356 C 0 0 0 0 0 0 -1.2039 -1.3399 -0.1796 O 0 0 0 0 0 0 -3.5687 -1.1888 -0.1204 C 0 0 0 0 0 0 -4.6217 -0.6860 0.6730 C 0 0 0 0 0 0 -5.9078 -1.2515 0.5878 C 0 0 0 0 0 0 -6.1703 -2.3413 -0.2825 C 0 0 0 0 0 0 -5.1048 -2.8665 -1.0628 C 0 0 0 0 0 0 -3.8209 -2.2828 -0.9728 C 0 0 0 0 0 0 -5.2992 -4.0102 -1.9762 N 0 3 0 0 0 0 -4.6971 -3.9864 -3.0460 O 0 0 0 0 0 0 -6.0117 -4.9418 -1.6168 O 0 5 0 0 0 0 -7.4262 -2.8980 -0.4180 O 0 0 0 0 0 0 -8.4652 -2.4746 0.4528 C 0 0 0 0 0 0 2.6876 4.6746 0.6983 Br 0 0 0 0 0 0 -2.8795 2.9910 -1.4013 H 0 0 0 0 0 0 -3.2962 3.3667 0.2815 H 0 0 0 0 0 0 -2.4903 4.5681 -0.7237 H 0 0 0 0 0 0 -0.2349 4.9052 -0.1207 H 0 0 0 0 0 0 2.2945 1.6654 1.1156 H 0 0 0 0 0 0 0.4261 0.0865 0.9022 H 0 0 0 0 0 0 -3.0404 1.1743 0.0633 H 0 0 0 0 0 0 -4.4523 0.1283 1.3633 H 0 0 0 0 0 0 -6.6827 -0.8258 1.2066 H 0 0 0 0 0 0 -3.0144 -2.6901 -1.5679 H 0 0 0 0 0 0 -8.7206 -1.4269 0.2895 H 0 0 0 0 0 0 -9.3600 -3.0648 0.2550 H 0 0 0 0 0 0 -8.1972 -2.6255 1.4995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00834243 > 25.2267 > 0.000115117 > 1 > ZINC00834243-547 $$$$ ZINC00839834 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.6886 -1.0862 -1.4031 C 0 0 0 0 0 0 7.6345 -1.1427 -2.3523 O 0 0 0 0 0 0 6.3529 -1.3814 -1.9031 C 0 0 0 0 0 0 6.0190 -1.5266 -0.5317 C 0 0 0 0 0 0 4.6869 -1.7610 -0.1434 C 0 0 0 0 0 0 3.6861 -1.8528 -1.1247 C 0 0 0 0 0 0 4.0005 -1.7198 -2.4882 C 0 0 0 0 0 0 5.3383 -1.4801 -2.8865 C 0 0 0 0 0 0 5.7227 -1.3266 -4.2024 O 0 0 0 0 0 0 4.7456 -1.4964 -5.2188 C 0 0 0 0 0 0 1.9881 -2.1057 -0.6248 S 0 0 0 0 0 0 1.9834 -3.1135 0.4435 O 0 0 0 0 0 0 1.1425 -2.2496 -1.8185 O 0 0 0 0 0 0 1.5776 -0.6162 0.1162 N 0 0 2 0 0 0 1.1583 0.5634 -0.6373 C 0 0 2 0 0 0 0.3128 0.3063 -1.2784 H 0 0 0 0 0 0 2.3095 1.1881 -1.4732 C 0 0 0 0 0 0 2.2351 2.7226 -1.2959 C 0 0 0 0 0 0 1.3455 2.8938 -0.0969 C 0 0 0 0 0 0 0.7488 1.6936 0.2697 C 0 0 0 0 0 0 -0.1272 1.6220 1.3678 C 0 0 0 0 0 0 -0.3856 2.8045 2.0965 C 0 0 0 0 0 0 0.2240 4.0261 1.7241 C 0 0 0 0 0 0 1.0994 4.0803 0.6170 C 0 0 0 0 0 0 -0.1034 5.4581 2.6275 Cl 0 0 0 0 0 0 9.6306 -0.9145 -1.9237 H 0 0 0 0 0 0 8.5478 -0.2652 -0.6989 H 0 0 0 0 0 0 8.7825 -2.0241 -0.8542 H 0 0 0 0 0 0 6.7675 -1.4611 0.2427 H 0 0 0 0 0 0 4.4252 -1.8734 0.8988 H 0 0 0 0 0 0 3.1961 -1.7976 -3.2028 H 0 0 0 0 0 0 5.2186 -1.3808 -6.1939 H 0 0 0 0 0 0 4.3017 -2.4923 -5.1846 H 0 0 0 0 0 0 3.9579 -0.7455 -5.1444 H 0 0 0 0 0 0 1.8902 -0.4853 1.0752 H 0 0 0 0 0 0 3.2683 0.8762 -1.0593 H 0 0 0 0 0 0 2.2963 0.8770 -2.5183 H 0 0 0 0 0 0 3.2171 3.1699 -1.1374 H 0 0 0 0 0 0 1.7689 3.1979 -2.1595 H 0 0 0 0 0 0 -0.5928 0.6863 1.6431 H 0 0 0 0 0 0 -1.0551 2.7788 2.9437 H 0 0 0 0 0 0 1.5648 5.0119 0.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 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 35 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC00839834 > 15_R_14_20_17_16 > -6.34672 > 0.000128991 > 1 > 14_S_11_15_35 > 15_R_14_20_17_16 > 14_S_11_15_35 > 15_R_14_20_17_16 > ZINC00839834-548 $$$$ ZINC00856243 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.6859 2.0580 -0.0680 C 0 0 0 0 0 0 2.4002 1.3628 0.0090 N 0 0 0 0 0 0 1.1944 2.1119 -0.0616 C 0 0 0 0 0 0 0.0139 1.4446 0.0120 C 0 0 0 0 0 0 -0.0591 -0.0072 0.1624 C 0 0 0 0 0 0 -1.1200 -0.6221 0.2298 O 0 0 0 0 0 0 1.1474 -0.6008 0.2186 N 0 0 0 0 0 0 1.1540 -1.6014 0.3230 H 0 0 0 0 0 0 2.3645 0.0001 0.1509 C 0 0 0 0 0 0 3.3824 -0.6854 0.2173 O 0 0 0 0 0 0 -1.0081 2.3859 -0.0761 N 0 0 0 0 0 0 -0.3385 3.5507 -0.1924 C 0 0 0 0 0 0 0.9926 3.4830 -0.1963 N 0 0 0 0 0 0 -1.2863 5.3286 -0.3391 Br 0 0 0 0 0 0 -2.4475 2.1802 -0.0430 C 0 0 0 0 0 0 -2.9665 2.0511 1.3968 C 0 0 0 0 0 0 -4.4796 1.8048 1.4576 C 0 0 0 0 0 0 -4.9701 1.6719 2.8856 C 0 0 0 0 0 0 -4.9531 0.4144 3.5244 C 0 0 0 0 0 0 -5.4019 0.2907 4.8537 C 0 0 0 0 0 0 -5.8677 1.4236 5.5487 C 0 0 0 0 0 0 -5.8834 2.6808 4.9142 C 0 0 0 0 0 0 -5.4347 2.8055 3.5849 C 0 0 0 0 0 0 4.2693 1.6884 -0.9123 H 0 0 0 0 0 0 3.5728 3.1351 -0.1924 H 0 0 0 0 0 0 4.2642 1.8897 0.8414 H 0 0 0 0 0 0 -2.9379 3.0121 -0.5498 H 0 0 0 0 0 0 -2.6893 1.2881 -0.6216 H 0 0 0 0 0 0 -2.4523 1.2311 1.9002 H 0 0 0 0 0 0 -2.7248 2.9560 1.9565 H 0 0 0 0 0 0 -5.0156 2.6194 0.9685 H 0 0 0 0 0 0 -4.7350 0.8968 0.9091 H 0 0 0 0 0 0 -4.5939 -0.4586 2.9982 H 0 0 0 0 0 0 -5.3882 -0.6737 5.3404 H 0 0 0 0 0 0 -6.2118 1.3284 6.5684 H 0 0 0 0 0 0 -6.2392 3.5503 5.4477 H 0 0 0 0 0 0 -5.4474 3.7743 3.1065 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 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 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 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00856243 > -26.4128 > 5.28474e-05 > 1 > ZINC00856243-549 $$$$ ZINC00856243 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7016 2.0721 -0.0321 C 0 0 0 0 0 0 2.4142 1.3706 0.0228 N 0 0 0 0 0 0 1.1894 2.0863 -0.0455 C 0 0 0 0 0 0 0.0023 1.4388 0.0042 C 0 0 0 0 0 0 -0.0254 -0.0487 0.1380 C 0 0 0 0 0 0 -1.0721 -0.6826 0.1904 O 0 0 0 0 0 0 1.1940 -0.6136 0.1945 N 0 0 0 0 0 0 1.2172 -1.6181 0.2858 H 0 0 0 0 0 0 2.3978 0.0069 0.1450 C 0 0 0 0 0 0 3.4273 -0.6508 0.2090 O 0 0 0 0 0 0 -1.0050 2.3673 -0.0730 N 0 0 0 0 0 0 -0.4072 3.5702 -0.1672 C 0 0 0 0 0 0 -1.3469 5.3512 -0.2843 Br 0 0 0 0 0 0 -2.4618 2.1688 -0.0451 C 0 0 0 0 0 0 -2.9839 2.0426 1.3927 C 0 0 0 0 0 0 -4.4996 1.8131 1.4557 C 0 0 0 0 0 0 -4.9790 1.6805 2.8869 C 0 0 0 0 0 0 -5.0056 0.4150 3.5099 C 0 0 0 0 0 0 -5.4432 0.2928 4.8431 C 0 0 0 0 0 0 -5.8543 1.4345 5.5575 C 0 0 0 0 0 0 -5.8282 2.6990 4.9385 C 0 0 0 0 0 0 -5.3909 2.8227 3.6054 C 0 0 0 0 0 0 4.2998 1.7104 -0.8713 H 0 0 0 0 0 0 3.6002 3.1506 -0.1453 H 0 0 0 0 0 0 4.2754 1.8901 0.8793 H 0 0 0 0 0 0 -2.9458 3.0010 -0.5594 H 0 0 0 0 0 0 -2.6989 1.2722 -0.6206 H 0 0 0 0 0 0 -2.4838 1.2145 1.8972 H 0 0 0 0 0 0 -2.7386 2.9435 1.9574 H 0 0 0 0 0 0 -5.0310 2.6362 0.9755 H 0 0 0 0 0 0 -4.7708 0.9108 0.9051 H 0 0 0 0 0 0 -4.6954 -0.4677 2.9694 H 0 0 0 0 0 0 -5.4688 -0.6777 5.3178 H 0 0 0 0 0 0 -6.1946 1.3396 6.5790 H 0 0 0 0 0 0 -6.1489 3.5735 5.4865 H 0 0 0 0 0 0 -5.3784 3.7973 3.1392 H 0 0 0 0 0 0 0.9282 3.4283 -0.1536 N 0 3 0 0 0 0 1.5879 4.1942 -0.2066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 2 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 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00856243 > -13.8858 > 7.66035e-05 > 1 > ZINC00856243-550 $$$$ ZINC00856537 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.2746 1.5147 -4.0427 C 0 0 0 0 0 0 -2.2856 1.6304 -2.8582 C 0 0 0 0 0 0 -2.7208 0.5641 -1.8288 C 0 0 0 0 0 0 -2.4785 3.0473 -2.2738 C 0 0 0 0 0 0 -0.8083 1.4106 -3.2804 C 0 0 0 0 0 0 -0.4832 1.1362 -4.6348 C 0 0 0 0 0 0 0.8443 0.9331 -5.0454 C 0 0 0 0 0 0 1.8848 0.9992 -4.1096 C 0 0 0 0 0 0 1.5938 1.2690 -2.7625 C 0 0 0 0 0 0 0.2573 1.4764 -2.3333 C 0 0 0 0 0 0 -0.0520 1.7423 -1.0177 O 0 0 0 0 0 0 0.9895 1.8148 -0.0459 C 0 0 0 0 0 0 0.3749 2.1199 1.3217 C 0 0 0 0 0 0 1.0985 2.2270 2.3136 O 0 0 0 0 0 0 -0.9590 2.2552 1.3507 N 0 0 0 0 0 0 -1.7890 2.5337 2.4529 C 0 0 0 0 0 0 -1.3413 2.7137 3.7007 N 0 0 0 0 0 0 -0.3836 2.6777 4.0216 H 0 0 0 0 0 0 -2.4772 2.9443 4.3691 C 0 0 0 0 0 0 -3.5708 2.9133 3.6006 N 0 0 0 0 0 0 -3.1106 2.6390 2.3205 N 0 0 0 0 0 0 1.2538 0.5458 -6.9837 Br 0 0 0 0 0 0 -3.2433 0.5267 -4.5040 H 0 0 0 0 0 0 -4.3036 1.6734 -3.7173 H 0 0 0 0 0 0 -3.0742 2.2591 -4.8144 H 0 0 0 0 0 0 -2.1584 0.6063 -0.8991 H 0 0 0 0 0 0 -3.7711 0.6794 -1.5582 H 0 0 0 0 0 0 -2.5985 -0.4415 -2.2327 H 0 0 0 0 0 0 -2.1836 3.8106 -2.9947 H 0 0 0 0 0 0 -3.5221 3.2311 -2.0154 H 0 0 0 0 0 0 -1.9031 3.2229 -1.3680 H 0 0 0 0 0 0 -1.2359 1.0719 -5.4032 H 0 0 0 0 0 0 2.9047 0.8426 -4.4283 H 0 0 0 0 0 0 2.4263 1.3105 -2.0778 H 0 0 0 0 0 0 1.5279 0.8681 0.0171 H 0 0 0 0 0 0 1.6976 2.6067 -0.2944 H 0 0 0 0 0 0 -1.4253 2.1415 0.4620 H 0 0 0 0 0 0 -2.5125 3.1381 5.4316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 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 19 38 1 0 0 0 20 21 1 0 0 0 M END > ZINC00856537 > -23.2651 > 0.000131571 > 1 > ZINC00856537-551 $$$$ ZINC00857794 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.9577 3.6742 0.4669 C 0 0 0 0 0 0 -3.6255 2.9778 0.2808 C 0 0 0 0 0 0 -2.6210 3.5694 -0.5092 C 0 0 0 0 0 0 -1.3862 2.9181 -0.6831 C 0 0 0 0 0 0 -1.1416 1.6722 -0.0670 C 0 0 0 0 0 0 -2.1543 1.0700 0.7170 C 0 0 0 0 0 0 -3.3905 1.7281 0.8878 C 0 0 0 0 0 0 -1.9272 -0.2724 1.3917 C 0 0 0 0 0 0 0.0417 1.0537 -0.2215 N 0 0 0 0 0 0 1.6167 1.7440 -0.1888 S 0 0 0 0 0 0 2.5027 0.6314 0.1793 O 0 0 0 0 0 0 1.7734 2.4736 -1.4553 O 0 0 0 0 0 0 1.5263 2.8967 1.1738 C 0 0 0 0 0 0 1.4354 4.2791 0.9287 C 0 0 0 0 0 0 1.3335 5.1740 2.0126 C 0 0 0 0 0 0 1.3190 4.6866 3.3455 C 0 0 0 0 0 0 1.4112 3.2929 3.5666 C 0 0 0 0 0 0 1.5170 2.3990 2.4869 C 0 0 0 0 0 0 1.3843 2.5582 5.4488 Br 0 0 0 0 0 0 1.2172 5.4953 4.4569 O 0 0 0 0 0 0 1.1255 6.8993 4.2665 C 0 0 0 0 0 0 -5.6720 3.3243 -0.2788 H 0 0 0 0 0 0 -5.3670 3.4715 1.4570 H 0 0 0 0 0 0 -4.8531 4.7545 0.3619 H 0 0 0 0 0 0 -2.7935 4.5206 -0.9915 H 0 0 0 0 0 0 -0.6339 3.3799 -1.3061 H 0 0 0 0 0 0 -4.1656 1.2733 1.4879 H 0 0 0 0 0 0 -1.0623 -0.2257 2.0541 H 0 0 0 0 0 0 -2.7893 -0.5683 1.9900 H 0 0 0 0 0 0 -1.7557 -1.0488 0.6457 H 0 0 0 0 0 0 0.0538 0.0765 0.0155 H 0 0 0 0 0 0 1.4396 4.6436 -0.0888 H 0 0 0 0 0 0 1.2641 6.2285 1.7941 H 0 0 0 0 0 0 1.5851 1.3355 2.6601 H 0 0 0 0 0 0 0.2349 7.1677 3.6967 H 0 0 0 0 0 0 1.0540 7.3889 5.2378 H 0 0 0 0 0 0 2.0102 7.2930 3.7643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00857794 > -24.4864 > 6.75558e-05 > 1 > ZINC00857794-552 $$$$ ZINC00857795 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.7120 5.1188 0.0015 C 0 0 0 0 0 0 2.5084 3.6391 -0.2515 C 0 0 0 0 0 0 3.5394 2.8698 -0.8248 C 0 0 0 0 0 0 3.3517 1.4925 -1.0447 C 0 0 0 0 0 0 2.1324 0.8727 -0.6996 C 0 0 0 0 0 0 1.0910 1.6444 -0.1313 C 0 0 0 0 0 0 1.2906 3.0232 0.0982 C 0 0 0 0 0 0 -0.0774 1.0606 0.1865 N 0 0 0 0 0 0 -1.6698 1.6713 -0.0373 S 0 0 0 0 0 0 -2.5221 0.4759 -0.0928 O 0 0 0 0 0 0 -1.8597 2.7118 0.9836 O 0 0 0 0 0 0 -1.5959 2.4144 -1.6610 C 0 0 0 0 0 0 -1.5449 3.8137 -1.7990 C 0 0 0 0 0 0 -1.4549 4.3846 -3.0842 C 0 0 0 0 0 0 -1.4127 3.5554 -4.2354 C 0 0 0 0 0 0 -1.4654 2.1518 -4.0713 C 0 0 0 0 0 0 -1.5589 1.5805 -2.7902 C 0 0 0 0 0 0 -1.3989 0.9366 -5.6843 Br 0 0 0 0 0 0 -1.3206 4.0360 -5.5238 O 0 0 0 0 0 0 -1.2665 5.4411 -5.7203 C 0 0 0 0 0 0 1.9543 -0.6141 -0.9574 C 0 0 0 0 0 0 3.1198 5.2760 1.0004 H 0 0 0 0 0 0 3.4040 5.5477 -0.7238 H 0 0 0 0 0 0 1.7684 5.6603 -0.0728 H 0 0 0 0 0 0 4.4802 3.3299 -1.0922 H 0 0 0 0 0 0 4.1531 0.9148 -1.4820 H 0 0 0 0 0 0 0.5117 3.6152 0.5570 H 0 0 0 0 0 0 -0.0613 0.0564 0.2356 H 0 0 0 0 0 0 -1.5699 4.4394 -0.9181 H 0 0 0 0 0 0 -1.4161 5.4604 -3.1592 H 0 0 0 0 0 0 -1.5965 0.5084 -2.6693 H 0 0 0 0 0 0 -2.1663 5.9315 -5.3465 H 0 0 0 0 0 0 -0.3892 5.8778 -5.2411 H 0 0 0 0 0 0 -1.1969 5.6514 -6.7875 H 0 0 0 0 0 0 1.1001 -0.7887 -1.6124 H 0 0 0 0 0 0 2.8346 -1.0433 -1.4364 H 0 0 0 0 0 0 1.7912 -1.1458 -0.0196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00857795 > -22.2996 > 0.000155809 > 1 > ZINC00857795-553 $$$$ ZINC00857802 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.6209 -5.0621 3.5847 C 0 0 0 0 0 0 3.8207 -4.4079 2.4573 C 0 0 0 0 0 0 3.1961 -3.2409 2.9720 O 0 0 0 0 0 0 2.4153 -2.4875 2.1236 C 0 0 0 0 0 0 1.8048 -1.3424 2.6700 C 0 0 0 0 0 0 0.9923 -0.5094 1.8785 C 0 0 0 0 0 0 0.7818 -0.8085 0.5161 C 0 0 0 0 0 0 1.3775 -1.9611 -0.0344 C 0 0 0 0 0 0 2.1911 -2.7934 0.7587 C 0 0 0 0 0 0 0.0216 -0.0270 -0.2704 N 0 0 0 0 0 0 -0.2584 1.6705 -0.1782 S 0 0 0 0 0 0 -0.7666 2.0353 -1.5072 O 0 0 0 0 0 0 -1.0503 1.8905 1.0404 O 0 0 0 0 0 0 1.3816 2.3507 0.0283 C 0 0 0 0 0 0 1.7848 2.8666 1.2738 C 0 0 0 0 0 0 3.0895 3.3764 1.4280 C 0 0 0 0 0 0 3.9954 3.3700 0.3354 C 0 0 0 0 0 0 3.5667 2.8482 -0.9071 C 0 0 0 0 0 0 2.2647 2.3414 -1.0636 C 0 0 0 0 0 0 4.8284 2.8156 -2.4851 Br 0 0 0 0 0 0 5.2869 3.8456 0.4070 O 0 0 0 0 0 0 5.7468 4.3735 1.6422 C 0 0 0 0 0 0 5.3833 -4.3828 3.9665 H 0 0 0 0 0 0 3.9706 -5.3366 4.4155 H 0 0 0 0 0 0 5.1204 -5.9661 3.2363 H 0 0 0 0 0 0 3.0715 -5.1086 2.0851 H 0 0 0 0 0 0 4.4895 -4.1510 1.6343 H 0 0 0 0 0 0 1.9582 -1.1051 3.7124 H 0 0 0 0 0 0 0.5249 0.3491 2.3375 H 0 0 0 0 0 0 1.2254 -2.2160 -1.0730 H 0 0 0 0 0 0 2.6323 -3.6617 0.2947 H 0 0 0 0 0 0 -0.2610 -0.4149 -1.1554 H 0 0 0 0 0 0 1.0923 2.8664 2.1036 H 0 0 0 0 0 0 3.3710 3.7646 2.3948 H 0 0 0 0 0 0 1.9419 1.9435 -2.0139 H 0 0 0 0 0 0 5.1583 5.2385 1.9508 H 0 0 0 0 0 0 5.7262 3.6202 2.4310 H 0 0 0 0 0 0 6.7799 4.7025 1.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 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 33 1 0 0 0 16 17 1 0 0 0 16 34 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 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00857802 > -21.3749 > 0.000142382 > 1 > ZINC00857802-554 $$$$ ZINC00860131 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.2370 10.3622 0.9853 C 0 0 0 0 0 0 4.0313 9.4946 -0.0098 C 0 0 0 0 0 0 5.4908 9.4294 0.4904 C 0 0 0 0 0 0 4.0468 10.1480 -1.4051 C 0 0 0 0 0 0 3.4118 8.1185 -0.0963 C 0 0 0 0 0 0 2.1471 7.9381 -0.5086 N 0 0 0 0 0 0 1.7667 6.6043 -0.5180 N 0 0 0 0 0 0 2.7538 5.8043 -0.1119 C 0 0 0 0 0 0 4.2515 6.6215 0.3223 S 0 0 0 0 0 0 2.4944 4.4197 -0.0756 N 0 0 0 0 0 0 3.3118 3.4238 0.2924 C 0 0 0 0 0 0 4.4698 3.5806 0.6715 O 0 0 0 0 0 0 2.7420 2.0044 0.2276 C 0 0 0 0 0 0 1.0150 1.8943 -0.3535 S 0 0 0 0 0 0 0.4827 0.2164 -0.1881 C 0 0 0 0 0 0 1.3960 -0.8270 0.0775 C 0 0 0 0 0 0 0.9340 -2.1524 0.2020 C 0 0 0 0 0 0 -0.4377 -2.4394 0.0606 C 0 0 0 0 0 0 -1.3490 -1.3997 -0.2075 C 0 0 0 0 0 0 -0.8880 -0.0745 -0.3324 C 0 0 0 0 0 0 3.2216 9.9122 1.9786 H 0 0 0 0 0 0 3.6646 11.3607 1.0792 H 0 0 0 0 0 0 2.2003 10.4808 0.6671 H 0 0 0 0 0 0 6.1190 8.8381 -0.1771 H 0 0 0 0 0 0 5.9348 10.4234 0.5518 H 0 0 0 0 0 0 5.5558 8.9871 1.4854 H 0 0 0 0 0 0 3.0364 10.2596 -1.8010 H 0 0 0 0 0 0 4.4976 11.1403 -1.3799 H 0 0 0 0 0 0 4.6095 9.5450 -2.1186 H 0 0 0 0 0 0 1.5685 4.1406 -0.3657 H 0 0 0 0 0 0 2.8094 1.5674 1.2243 H 0 0 0 0 0 0 3.3791 1.4132 -0.4303 H 0 0 0 0 0 0 2.4516 -0.6345 0.1845 H 0 0 0 0 0 0 1.6335 -2.9505 0.4049 H 0 0 0 0 0 0 -0.7906 -3.4565 0.1559 H 0 0 0 0 0 0 -2.4015 -1.6173 -0.3181 H 0 0 0 0 0 0 -1.5890 0.7213 -0.5385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00860131 > -25.6928 > 0.00012592 > 1 > ZINC00860131-555 $$$$ ZINC00880795 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.2553 5.2104 -0.3973 C 0 0 0 0 0 0 -4.8492 4.8535 1.0154 C 0 0 0 0 0 0 -5.1041 5.7312 2.0840 C 0 0 0 0 0 0 -4.7001 5.3522 3.3786 C 0 0 0 0 0 0 -4.0430 4.1192 3.5546 C 0 0 0 0 0 0 -3.8623 3.3038 2.4194 C 0 0 0 0 0 0 -4.2368 3.6642 1.1747 N 0 0 0 0 0 0 -3.6090 3.6808 4.9203 C 0 0 0 0 0 0 -4.2408 4.0266 5.9172 O 0 0 0 0 0 0 -2.4651 2.9798 4.9682 N 0 0 0 0 0 0 -1.9201 2.4811 6.1064 N 0 0 0 0 0 0 -0.7568 1.9222 6.0810 C 0 0 0 0 0 0 0.1882 1.8976 4.9418 C 0 0 0 0 0 0 0.4367 3.0634 4.1825 C 0 0 0 0 0 0 1.3460 3.0374 3.1111 C 0 0 0 0 0 0 2.0300 1.8519 2.7887 C 0 0 0 0 0 0 1.8144 0.6782 3.5495 C 0 0 0 0 0 0 0.9001 0.7145 4.6224 C 0 0 0 0 0 0 0.7297 -0.4408 5.3274 O 0 0 0 0 0 0 2.4439 -0.5283 3.3182 O 0 0 0 0 0 0 3.3712 -0.6034 2.2440 C 0 0 0 0 0 0 1.6715 4.7111 2.0317 Br 0 0 0 0 0 0 -4.4607 5.7762 -0.8830 H 0 0 0 0 0 0 -5.4466 4.3121 -0.9851 H 0 0 0 0 0 0 -6.1624 5.8145 -0.3983 H 0 0 0 0 0 0 -5.6021 6.6762 1.9228 H 0 0 0 0 0 0 -4.8858 6.0040 4.2207 H 0 0 0 0 0 0 -3.3881 2.3362 2.4992 H 0 0 0 0 0 0 -1.9610 2.7770 4.1205 H 0 0 0 0 0 0 -0.4317 1.4082 6.9866 H 0 0 0 0 0 0 -0.0559 3.9938 4.4271 H 0 0 0 0 0 0 2.7188 1.8750 1.9585 H 0 0 0 0 0 0 1.2839 -1.1157 4.9562 H 0 0 0 0 0 0 4.2072 0.0823 2.3892 H 0 0 0 0 0 0 2.8921 -0.3915 1.2870 H 0 0 0 0 0 0 3.7798 -1.6126 2.1903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00880795 > -16.5556 > 9.34958e-05 > 1 > ZINC00880795-556 $$$$ ZINC00880796 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.5902 -6.6287 -0.0475 C 0 0 0 0 0 0 -6.1747 -6.0960 -0.0736 C 0 0 0 0 0 0 -5.1068 -6.8580 0.4325 C 0 0 0 0 0 0 -3.8091 -6.3135 0.3871 C 0 0 0 0 0 0 -3.6287 -5.0227 -0.1470 C 0 0 0 0 0 0 -4.7641 -4.3566 -0.6500 C 0 0 0 0 0 0 -6.0115 -4.8671 -0.6010 N 0 0 0 0 0 0 -2.2585 -4.4215 -0.2254 C 0 0 0 0 0 0 -1.2692 -5.1365 -0.3772 O 0 0 0 0 0 0 -2.1852 -3.0924 -0.0460 N 0 0 0 0 0 0 -1.0240 -2.3980 -0.0829 N 0 0 0 0 0 0 -1.0773 -1.1294 0.1152 C 0 0 0 0 0 0 0.1175 -0.2574 0.1033 C 0 0 0 0 0 0 -0.1000 1.1195 0.3216 C 0 0 0 0 0 0 0.9737 2.0241 0.3279 C 0 0 0 0 0 0 2.2846 1.5683 0.1162 C 0 0 0 0 0 0 2.5360 0.1932 -0.1053 C 0 0 0 0 0 0 1.4503 -0.7155 -0.1107 C 0 0 0 0 0 0 1.7326 -2.0367 -0.3269 O 0 0 0 0 0 0 3.7980 -0.3238 -0.3197 O 0 0 0 0 0 0 4.9068 0.5623 -0.3215 C 0 0 0 0 0 0 0.6280 3.9878 0.6431 Br 0 0 0 0 0 0 -8.0605 -6.3947 0.9072 H 0 0 0 0 0 0 -8.1882 -6.1837 -0.8435 H 0 0 0 0 0 0 -7.5987 -7.7101 -0.1829 H 0 0 0 0 0 0 -5.2710 -7.8432 0.8444 H 0 0 0 0 0 0 -2.9675 -6.8781 0.7633 H 0 0 0 0 0 0 -4.6813 -3.3761 -1.0960 H 0 0 0 0 0 0 -3.0200 -2.5584 0.1384 H 0 0 0 0 0 0 -2.0418 -0.6541 0.3027 H 0 0 0 0 0 0 -1.0966 1.5019 0.4875 H 0 0 0 0 0 0 3.0797 2.2969 0.1291 H 0 0 0 0 0 0 0.9551 -2.5848 -0.3174 H 0 0 0 0 0 0 5.0190 1.0634 0.6408 H 0 0 0 0 0 0 5.8187 -0.0061 -0.5044 H 0 0 0 0 0 0 4.8202 1.3085 -1.1124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00880796 > -16.4363 > 7.17796e-05 > 1 > ZINC00880796-557 $$$$ ZINC00903785 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.5451 0.6966 1.8995 C 0 0 0 0 0 0 -1.3490 1.2894 2.3475 C 0 0 0 0 0 0 -0.1308 1.0004 1.7053 C 0 0 0 0 0 0 -0.1147 0.1220 0.5909 C 0 0 0 0 0 0 -1.3122 -0.4768 0.1550 C 0 0 0 0 0 0 -2.5355 -0.1842 0.7933 C 0 0 0 0 0 0 -3.7701 -0.8262 0.3040 C 0 0 0 0 0 0 -4.8886 -0.2321 0.0603 N 0 0 0 0 0 0 -4.9668 1.1213 0.1402 N 0 0 0 0 0 0 -6.0869 1.8336 -0.0490 C 0 0 0 0 0 0 -7.1941 1.3374 -0.2480 O 0 0 0 0 0 0 -5.9266 3.3198 0.0919 C 0 0 0 0 0 0 -4.7390 3.9744 -0.3174 C 0 0 0 0 0 0 -4.6158 5.3723 -0.1872 C 0 0 0 0 0 0 -5.6802 6.1255 0.3410 C 0 0 0 0 0 0 -6.8705 5.4839 0.7333 C 0 0 0 0 0 0 -6.9948 4.0886 0.6053 C 0 0 0 0 0 0 -8.3927 6.5804 1.4823 Br 0 0 0 0 0 0 -5.5647 7.4778 0.4700 O 0 0 0 0 0 0 1.0542 -0.1677 -0.0748 O 0 0 0 0 0 0 2.1262 0.7284 0.1987 C 0 0 0 0 0 0 2.2220 0.9689 1.7135 C 0 0 0 0 0 0 1.0233 1.5836 2.1739 O 0 0 0 0 0 0 -3.4676 0.9072 2.4228 H 0 0 0 0 0 0 -1.3595 1.9562 3.1976 H 0 0 0 0 0 0 -1.2850 -1.1512 -0.6889 H 0 0 0 0 0 0 -3.7233 -1.9009 0.1229 H 0 0 0 0 0 0 -4.1061 1.6017 0.3503 H 0 0 0 0 0 0 -3.9181 3.4181 -0.7468 H 0 0 0 0 0 0 -3.7088 5.8702 -0.4990 H 0 0 0 0 0 0 -7.9153 3.6063 0.9033 H 0 0 0 0 0 0 -6.3600 7.8577 0.8198 H 0 0 0 0 0 0 3.0533 0.2952 -0.1769 H 0 0 0 0 0 0 1.9693 1.6676 -0.3338 H 0 0 0 0 0 0 2.3858 0.0307 2.2457 H 0 0 0 0 0 0 3.0644 1.6217 1.9425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00903785 > 21.2418 > 5.50893e-05 > 1 > ZINC00903785-558 $$$$ ZINC00904713 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.6962 -3.6670 6.6753 C 0 0 0 0 0 0 8.0573 -4.2985 6.5704 C 0 0 0 0 0 0 8.7385 -4.8357 7.6438 C 0 0 0 0 0 0 10.2960 -5.5023 7.2426 S 0 0 0 0 0 0 10.0878 -5.0716 5.5589 C 0 0 0 0 0 0 8.8333 -4.4282 5.3404 C 0 0 0 0 0 0 8.6310 -4.0647 3.9838 C 0 0 0 0 0 0 9.5563 -4.3232 3.0412 N 0 0 0 0 0 0 10.6787 -4.9319 3.4078 C 0 0 0 0 0 0 11.0363 -5.3410 4.6195 N 0 0 0 0 0 0 7.1677 -3.2546 3.4119 S 0 0 0 0 0 0 7.4190 -2.9565 1.6283 C 0 0 0 0 0 0 6.2637 -2.2446 0.9250 C 0 0 0 0 0 0 6.4038 -1.9010 -0.2458 O 0 0 0 0 0 0 5.1546 -2.0343 1.6556 N 0 0 0 0 0 0 3.9276 -1.4063 1.3056 C 0 0 0 0 0 0 3.5286 -1.1448 -0.0375 C 0 0 0 0 0 0 2.2875 -0.5296 -0.3192 C 0 0 0 0 0 0 1.4614 -0.1915 0.7625 C 0 0 0 0 0 0 1.8354 -0.4485 2.0637 C 0 0 0 0 0 0 3.0616 -1.0583 2.3717 C 0 0 0 0 0 0 0.8597 -0.0292 2.9091 O 0 0 0 0 0 0 -0.1496 0.5084 2.0928 C 0 0 0 0 0 0 0.2392 0.3974 0.7477 O 0 0 0 0 0 0 8.2748 -4.8927 9.0636 C 0 0 0 0 0 0 6.7197 -2.6252 6.3546 H 0 0 0 0 0 0 5.9705 -4.1896 6.0515 H 0 0 0 0 0 0 6.3055 -3.6768 7.6924 H 0 0 0 0 0 0 11.3923 -5.1186 2.6186 H 0 0 0 0 0 0 7.5899 -3.9105 1.1290 H 0 0 0 0 0 0 8.3234 -2.3623 1.4938 H 0 0 0 0 0 0 5.2460 -2.3385 2.6143 H 0 0 0 0 0 0 4.1557 -1.4135 -0.8740 H 0 0 0 0 0 0 1.9821 -0.3278 -1.3349 H 0 0 0 0 0 0 3.3243 -1.2456 3.4020 H 0 0 0 0 0 0 -0.3026 1.5589 2.3432 H 0 0 0 0 0 0 -1.0796 -0.0392 2.2508 H 0 0 0 0 0 0 9.0142 -5.3740 9.7045 H 0 0 0 0 0 0 8.0993 -3.8906 9.4552 H 0 0 0 0 0 0 7.3466 -5.4583 9.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00904713 > -31.3672 > 7.65078e-05 > 1 > ZINC00904713-559 $$$$ ZINC00918931 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7703 9.2404 1.6134 C 0 0 0 0 0 0 1.9830 7.7538 1.4321 C 0 0 0 0 0 0 3.2373 7.2440 1.0525 C 0 0 0 0 0 0 3.3789 5.8523 0.8923 C 0 0 0 0 0 0 2.2593 5.0238 1.1013 C 0 0 0 0 0 0 1.0562 5.6366 1.5056 C 0 0 0 0 0 0 0.9101 6.9693 1.6514 N 0 0 0 0 0 0 2.3784 3.5378 0.9497 C 0 0 0 0 0 0 3.4401 2.9677 1.1949 O 0 0 0 0 0 0 1.2948 2.9143 0.4600 N 0 0 0 0 0 0 1.2129 1.5747 0.2554 N 0 0 0 0 0 0 0.1713 1.0639 -0.3070 C 0 0 0 0 0 0 -0.9524 1.8087 -0.9057 C 0 0 0 0 0 0 -2.2733 1.3987 -0.6231 C 0 0 0 0 0 0 -3.3834 2.0786 -1.1854 C 0 0 0 0 0 0 -3.1447 3.1723 -2.0473 C 0 0 0 0 0 0 -1.8292 3.5743 -2.3456 C 0 0 0 0 0 0 -0.7361 2.8947 -1.7824 C 0 0 0 0 0 0 -1.5164 5.1354 -3.5886 Br 0 0 0 0 0 0 -4.1877 3.8531 -2.6063 O 0 0 0 0 0 0 -4.6976 1.7367 -0.9422 O 0 0 0 0 0 0 -4.9682 0.6488 -0.0716 C 0 0 0 0 0 0 1.4893 9.6964 0.6644 H 0 0 0 0 0 0 0.9769 9.4341 2.3360 H 0 0 0 0 0 0 2.6800 9.7205 1.9735 H 0 0 0 0 0 0 4.0796 7.9005 0.8892 H 0 0 0 0 0 0 4.3320 5.4306 0.6052 H 0 0 0 0 0 0 0.1722 5.0485 1.7056 H 0 0 0 0 0 0 0.4712 3.4444 0.2250 H 0 0 0 0 0 0 0.1067 -0.0246 -0.3398 H 0 0 0 0 0 0 -2.4176 0.5583 0.0394 H 0 0 0 0 0 0 0.2665 3.2042 -2.0419 H 0 0 0 0 0 0 -3.8936 4.5587 -3.1648 H 0 0 0 0 0 0 -6.0470 0.5184 0.0139 H 0 0 0 0 0 0 -4.5540 -0.2837 -0.4571 H 0 0 0 0 0 0 -4.5790 0.8329 0.9306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00918931 > -12.6269 > 4.41768e-05 > 1 > ZINC00918931-560 $$$$ ZINC00918934 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.8469 -5.6977 -5.1826 C 0 0 0 0 0 0 -9.3924 -4.8143 -4.0420 C 0 0 0 0 0 0 -9.9510 -4.9471 -2.7585 C 0 0 0 0 0 0 -9.4953 -4.0958 -1.7336 C 0 0 0 0 0 0 -8.4899 -3.1537 -2.0254 C 0 0 0 0 0 0 -8.0203 -3.0853 -3.3523 C 0 0 0 0 0 0 -8.4445 -3.9036 -4.3372 N 0 0 0 0 0 0 -7.9950 -2.2214 -0.9615 C 0 0 0 0 0 0 -8.7472 -1.8461 -0.0634 O 0 0 0 0 0 0 -6.6918 -1.9009 -1.0212 N 0 0 0 0 0 0 -6.0805 -1.0718 -0.1423 N 0 0 0 0 0 0 -4.8243 -0.8571 -0.3035 C 0 0 0 0 0 0 -4.0642 0.0259 0.5950 C 0 0 0 0 0 0 -2.6848 0.2238 0.3633 C 0 0 0 0 0 0 -1.9175 1.0669 1.2066 C 0 0 0 0 0 0 -2.5583 1.7097 2.2887 C 0 0 0 0 0 0 -3.9323 1.5166 2.5248 C 0 0 0 0 0 0 -4.6843 0.6794 1.6838 C 0 0 0 0 0 0 -4.8166 2.4520 4.0824 Br 0 0 0 0 0 0 -1.8534 2.5292 3.1230 O 0 0 0 0 0 0 -0.5686 1.3030 1.0364 O 0 0 0 0 0 0 0.1027 0.6719 -0.0430 C 0 0 0 0 0 0 -10.7092 -5.2525 -5.6786 H 0 0 0 0 0 0 -9.0527 -5.8210 -5.9196 H 0 0 0 0 0 0 -10.1279 -6.6859 -4.8189 H 0 0 0 0 0 0 -10.7186 -5.6804 -2.5576 H 0 0 0 0 0 0 -9.9093 -4.1709 -0.7379 H 0 0 0 0 0 0 -7.2706 -2.3627 -3.6403 H 0 0 0 0 0 0 -6.1077 -2.2905 -1.7436 H 0 0 0 0 0 0 -4.2864 -1.3343 -1.1247 H 0 0 0 0 0 0 -2.2255 -0.2820 -0.4719 H 0 0 0 0 0 0 -5.7382 0.5454 1.8840 H 0 0 0 0 0 0 -2.4044 2.8924 3.8017 H 0 0 0 0 0 0 0.0633 -0.4147 0.0431 H 0 0 0 0 0 0 1.1526 0.9646 -0.0316 H 0 0 0 0 0 0 -0.3132 0.9763 -1.0043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00918934 > -18.2963 > 0.000189039 > 1 > ZINC00918934-561 $$$$ ZINC00928127 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2246 -0.2869 1.6272 C 0 0 0 0 0 0 0.1414 0.3252 1.2876 C 0 0 0 0 0 0 0.3458 0.4405 -0.1498 N 0 0 0 0 0 0 0.9144 -0.4366 -1.0026 C 0 0 0 0 0 0 0.9499 -0.0155 -2.2667 N 0 0 0 0 0 0 0.3612 1.2280 -2.2517 N 0 0 0 0 0 0 0.0208 1.4535 -0.9804 C 0 0 0 0 0 0 -0.7853 2.9150 -0.4057 S 0 0 0 0 0 0 -0.8202 3.8611 -1.9698 C 0 0 0 0 0 0 -1.4597 5.2461 -1.8666 C 0 0 0 0 0 0 -1.3558 6.0217 -2.8129 O 0 0 0 0 0 0 -2.1009 5.5271 -0.7183 N 0 0 0 0 0 0 -2.7856 6.7061 -0.3176 C 0 0 0 0 0 0 -3.0751 6.8463 1.0572 C 0 0 0 0 0 0 -3.7633 7.9802 1.5309 C 0 0 0 0 0 0 -4.1747 8.9813 0.6327 C 0 0 0 0 0 0 -3.9008 8.8468 -0.7401 C 0 0 0 0 0 0 -3.2126 7.7140 -1.2171 C 0 0 0 0 0 0 -5.1623 10.6047 1.3141 Br 0 0 0 0 0 0 1.4528 -1.7579 -0.5636 C 0 0 0 0 0 0 -1.3300 -1.2871 1.2059 H 0 0 0 0 0 0 -1.3568 -0.3668 2.7066 H 0 0 0 0 0 0 -2.0396 0.3258 1.2398 H 0 0 0 0 0 0 0.9428 -0.2790 1.7130 H 0 0 0 0 0 0 0.2362 1.3133 1.7390 H 0 0 0 0 0 0 0.1996 3.9821 -2.3375 H 0 0 0 0 0 0 -1.3653 3.2925 -2.7241 H 0 0 0 0 0 0 -2.0287 4.7909 -0.0308 H 0 0 0 0 0 0 -2.7672 6.0889 1.7631 H 0 0 0 0 0 0 -3.9781 8.0862 2.5839 H 0 0 0 0 0 0 -4.2217 9.6138 -1.4292 H 0 0 0 0 0 0 -3.0311 7.6405 -2.2788 H 0 0 0 0 0 0 0.6903 -2.3170 -0.0221 H 0 0 0 0 0 0 1.7608 -2.3448 -1.4295 H 0 0 0 0 0 0 2.3189 -1.6144 0.0819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00928127 > -11.2239 > 9.39611e-05 > 1 > ZINC00928127-562 $$$$ ZINC00930756 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.9099 6.9724 0.7046 C 0 0 0 0 0 0 2.9602 5.7958 0.4436 C 0 0 0 0 0 0 3.7121 4.4861 0.1260 C 0 0 0 0 0 0 2.8127 3.2631 -0.1193 C 0 0 0 0 0 0 1.5256 3.4249 -0.2040 N 0 0 0 0 0 0 0.7171 2.2970 -0.3741 C 0 0 0 0 0 0 -0.6793 2.4595 -0.4699 C 0 0 0 0 0 0 -1.5154 1.3385 -0.6328 C 0 0 0 0 0 0 -0.9586 0.0467 -0.6996 C 0 0 0 0 0 0 0.4353 -0.1235 -0.6060 C 0 0 0 0 0 0 1.2723 1.0005 -0.4430 C 0 0 0 0 0 0 2.7622 0.8546 -0.3474 C 0 0 0 0 0 0 3.2772 -0.2646 -0.4161 O 0 0 0 0 0 0 3.4766 2.0060 -0.2180 N 0 0 0 0 0 0 4.9519 1.9043 -0.1162 C 0 0 0 0 0 0 5.4714 1.3371 1.2028 C 0 0 0 0 0 0 6.6466 0.5553 1.2068 C 0 0 0 0 0 0 7.1490 0.0303 2.4136 C 0 0 0 0 0 0 6.4820 0.2885 3.6265 C 0 0 0 0 0 0 5.3134 1.0724 3.6318 C 0 0 0 0 0 0 4.8107 1.5967 2.4258 C 0 0 0 0 0 0 4.4979 1.3972 5.1160 Cl 0 0 0 0 0 0 -1.7534 -1.0192 -0.8530 N 0 0 0 0 0 0 3.3492 7.8814 0.9256 H 0 0 0 0 0 0 4.5637 6.7741 1.5546 H 0 0 0 0 0 0 4.5385 7.1756 -0.1630 H 0 0 0 0 0 0 2.2955 6.0533 -0.3829 H 0 0 0 0 0 0 2.3221 5.6532 1.3175 H 0 0 0 0 0 0 4.3833 4.2784 0.9600 H 0 0 0 0 0 0 4.3237 4.6524 -0.7613 H 0 0 0 0 0 0 -1.1152 3.4466 -0.4175 H 0 0 0 0 0 0 -2.5831 1.4829 -0.7058 H 0 0 0 0 0 0 0.8725 -1.1106 -0.6595 H 0 0 0 0 0 0 5.2858 1.2373 -0.9142 H 0 0 0 0 0 0 5.4939 2.8213 -0.3339 H 0 0 0 0 0 0 7.1657 0.3463 0.2820 H 0 0 0 0 0 0 8.0451 -0.5732 2.4090 H 0 0 0 0 0 0 6.8643 -0.1139 4.5530 H 0 0 0 0 0 0 3.9135 2.1961 2.4579 H 0 0 0 0 0 0 -1.3822 -1.9558 -0.7837 H 0 0 0 0 0 0 -2.7576 -0.9341 -0.7964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00930756 > -0.201245 > 7.23672e-05 > 1 > ZINC00930756-563 $$$$ ZINC00939783 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.4749 -1.4583 -4.3719 C 0 0 0 0 0 0 4.0618 -0.1606 -3.8287 C 0 0 0 0 0 0 4.4792 -0.0576 -2.4783 C 0 0 0 0 0 0 5.0193 1.1578 -2.0066 C 0 0 0 0 0 0 5.1377 2.2837 -2.8472 C 0 0 0 0 0 0 4.7230 2.1737 -4.1941 C 0 0 0 0 0 0 4.1971 0.9606 -4.6806 C 0 0 0 0 0 0 3.6498 0.8724 -6.6281 Br 0 0 0 0 0 0 4.8224 3.2260 -5.0584 O 0 0 0 0 0 0 5.7163 3.5821 -2.2864 C 0 0 0 0 0 0 4.8561 4.1326 -1.1373 C 0 0 0 0 0 0 7.1810 3.4039 -1.8566 C 0 0 0 0 0 0 4.3748 -1.1171 -1.6542 N 0 0 0 0 0 0 4.0340 -1.1539 0.0350 S 0 0 0 0 0 0 5.2507 -0.6718 0.7045 O 0 0 0 0 0 0 3.5065 -2.5050 0.2709 O 0 0 0 0 0 0 2.7107 0.0398 0.2235 C 0 0 0 0 0 0 1.4186 -0.2846 -0.2330 C 0 0 0 0 0 0 0.3795 0.6605 -0.1134 C 0 0 0 0 0 0 0.6385 1.9225 0.4602 C 0 0 0 0 0 0 1.9333 2.2416 0.9184 C 0 0 0 0 0 0 2.9732 1.2973 0.8019 C 0 0 0 0 0 0 2.7456 -1.2685 -5.1584 H 0 0 0 0 0 0 4.2670 -2.0824 -4.7860 H 0 0 0 0 0 0 2.9511 -2.0266 -3.6039 H 0 0 0 0 0 0 5.3629 1.2346 -0.9859 H 0 0 0 0 0 0 4.5200 2.9870 -5.9247 H 0 0 0 0 0 0 5.7097 4.3396 -3.0704 H 0 0 0 0 0 0 4.8409 3.4589 -0.2812 H 0 0 0 0 0 0 5.2360 5.0941 -0.7913 H 0 0 0 0 0 0 3.8259 4.2845 -1.4612 H 0 0 0 0 0 0 7.2839 2.6776 -1.0501 H 0 0 0 0 0 0 7.7911 3.0604 -2.6926 H 0 0 0 0 0 0 7.6048 4.3459 -1.5080 H 0 0 0 0 0 0 4.2208 -2.0108 -2.0895 H 0 0 0 0 0 0 1.2366 -1.2553 -0.6708 H 0 0 0 0 0 0 -0.6147 0.4182 -0.4610 H 0 0 0 0 0 0 -0.1586 2.6471 0.5509 H 0 0 0 0 0 0 2.1291 3.2089 1.3588 H 0 0 0 0 0 0 3.9696 1.5298 1.1489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00939783 > -12.4354 > 6.00151e-05 > 1 > ZINC00939783-564 $$$$ ZINC00947566 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.2287 3.6629 -2.2914 C 0 0 0 0 0 0 5.4693 2.4373 -2.7640 C 0 0 0 0 0 0 5.3276 1.3228 -1.9214 C 0 0 0 0 0 0 4.6217 0.1776 -2.3462 C 0 0 0 0 0 0 4.0437 0.1264 -3.6494 C 0 0 0 0 0 0 4.2010 1.2619 -4.4967 C 0 0 0 0 0 0 4.9038 2.3992 -4.0501 C 0 0 0 0 0 0 5.0308 3.4714 -4.8848 O 0 0 0 0 0 0 3.4492 1.3657 -6.3769 Br 0 0 0 0 0 0 3.2528 -1.1175 -4.1023 C 0 0 0 0 0 0 1.7582 -0.8336 -4.3358 C 0 0 0 0 0 0 3.9195 -1.8702 -5.2671 C 0 0 0 0 0 0 4.5205 -0.8520 -1.4855 N 0 0 0 0 0 0 3.8815 -0.8202 0.1124 S 0 0 0 0 0 0 4.8780 -0.1213 0.9368 O 0 0 0 0 0 0 3.4939 -2.2122 0.3798 O 0 0 0 0 0 0 2.4102 0.1874 -0.0618 C 0 0 0 0 0 0 1.1930 -0.4186 -0.4298 C 0 0 0 0 0 0 0.0424 0.3773 -0.6018 C 0 0 0 0 0 0 0.1160 1.7720 -0.4076 C 0 0 0 0 0 0 1.3368 2.3739 -0.0393 C 0 0 0 0 0 0 2.4883 1.5800 0.1349 C 0 0 0 0 0 0 5.5804 4.5392 -2.3158 H 0 0 0 0 0 0 6.6007 3.5408 -1.2740 H 0 0 0 0 0 0 7.0798 3.8522 -2.9461 H 0 0 0 0 0 0 5.7754 1.3457 -0.9376 H 0 0 0 0 0 0 4.6123 3.3036 -5.7190 H 0 0 0 0 0 0 3.2464 -1.8453 -3.2943 H 0 0 0 0 0 0 1.5743 -0.1658 -5.1738 H 0 0 0 0 0 0 1.2158 -1.7568 -4.5419 H 0 0 0 0 0 0 1.3053 -0.3819 -3.4527 H 0 0 0 0 0 0 4.9461 -2.1416 -5.0184 H 0 0 0 0 0 0 3.3849 -2.7944 -5.4887 H 0 0 0 0 0 0 3.9489 -1.2930 -6.1882 H 0 0 0 0 0 0 4.3974 -1.7607 -1.8994 H 0 0 0 0 0 0 1.1510 -1.4881 -0.5775 H 0 0 0 0 0 0 -0.8954 -0.0810 -0.8821 H 0 0 0 0 0 0 -0.7667 2.3822 -0.5399 H 0 0 0 0 0 0 1.3909 3.4432 0.1086 H 0 0 0 0 0 0 3.4317 2.0284 0.4119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00947566 > -2.18604 > 6.07577e-05 > 1 > ZINC00947566-565 $$$$ ZINC00951362 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.0059 5.4184 -4.1829 C 0 0 0 0 0 0 -1.3094 5.1258 -2.7131 C 0 0 0 0 0 0 -0.1465 4.5421 -2.1367 O 0 0 0 0 0 0 -0.0265 4.3779 -0.7481 C 0 0 1 0 0 0 1.3484 3.7060 -0.5792 C 0 0 0 0 0 0 1.4969 2.4111 -0.2407 C 0 0 0 0 0 0 0.3404 1.5512 0.0281 C 0 0 0 0 0 0 0.4716 0.3396 0.1812 O 0 0 0 0 0 0 -0.9761 2.1890 0.1285 C 0 0 0 0 0 0 -1.1688 3.4806 -0.2034 C 0 0 0 0 0 0 -2.5023 4.1360 0.1516 C 0 0 0 0 0 0 2.5672 4.5789 -0.8488 C 0 0 0 0 0 0 -0.0305 5.7010 -0.1547 N 0 0 0 0 0 0 0.1125 5.9607 1.1557 C 0 0 0 0 0 0 0.2211 5.0962 2.0232 O 0 0 0 0 0 0 0.2218 7.4175 1.5044 C 0 0 0 0 0 0 -0.5103 8.3978 0.7924 C 0 0 0 0 0 0 -0.4057 9.7585 1.1452 C 0 0 0 0 0 0 0.4210 10.1495 2.2150 C 0 0 0 0 0 0 1.1398 9.1796 2.9377 C 0 0 0 0 0 0 1.0361 7.8187 2.5868 C 0 0 0 0 0 0 0.5682 12.0995 2.7156 Br 0 0 0 0 0 0 -0.1717 6.1133 -4.2805 H 0 0 0 0 0 0 -0.7427 4.5041 -4.7155 H 0 0 0 0 0 0 -1.8700 5.8582 -4.6812 H 0 0 0 0 0 0 -2.1479 4.4319 -2.6545 H 0 0 0 0 0 0 -1.5926 6.0515 -2.2113 H 0 0 0 0 0 0 2.4758 1.9663 -0.1502 H 0 0 0 0 0 0 -1.7729 1.5999 0.5557 H 0 0 0 0 0 0 -2.8307 4.8676 -0.5811 H 0 0 0 0 0 0 -3.2911 3.3889 0.2436 H 0 0 0 0 0 0 -2.4267 4.6437 1.1129 H 0 0 0 0 0 0 3.4856 3.9916 -0.8424 H 0 0 0 0 0 0 2.4810 5.0523 -1.8272 H 0 0 0 0 0 0 2.6704 5.3583 -0.0947 H 0 0 0 0 0 0 0.0315 6.4728 -0.7954 H 0 0 0 0 0 0 -1.1666 8.1169 -0.0184 H 0 0 0 0 0 0 -0.9636 10.5073 0.6022 H 0 0 0 0 0 0 1.7670 9.4816 3.7637 H 0 0 0 0 0 0 1.5846 7.0770 3.1516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 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 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC00951362 > -35.1443 > 0.000170555 > 1 > 4_ANR_3_5_10_13 > 4_ANR_3_5_10_13 > ZINC00951362-566 $$$$ ZINC00955089 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 9.4585 -1.5177 2.8149 C 0 0 0 0 0 0 9.2880 -2.5478 3.9161 C 0 0 0 0 0 0 10.4213 -3.2078 4.4350 C 0 0 0 0 0 0 10.2768 -4.1746 5.4465 C 0 0 0 0 0 0 8.9983 -4.4909 5.9409 C 0 0 0 0 0 0 7.8576 -3.8376 5.4300 C 0 0 0 0 0 0 8.0049 -2.8530 4.4259 C 0 0 0 0 0 0 6.9015 -2.2130 3.9293 O 0 0 0 0 0 0 6.5762 -1.0168 4.6358 C 0 0 0 0 0 0 5.3335 -0.3740 4.0164 C 0 0 0 0 0 0 4.9225 0.6944 4.4628 O 0 0 0 0 0 0 4.7781 -1.0487 2.9952 N 0 0 0 0 0 0 3.6406 -0.7480 2.1964 C 0 0 0 0 0 0 2.7027 0.2792 2.5083 C 0 0 0 0 0 0 1.5858 0.5194 1.6757 C 0 0 0 0 0 0 1.4282 -0.2864 0.5389 C 0 0 0 0 0 0 2.3263 -1.2859 0.2332 C 0 0 0 0 0 0 3.4435 -1.5461 1.0422 C 0 0 0 0 0 0 1.9405 -1.9108 -0.9082 O 0 0 0 0 0 0 0.7610 -1.2669 -1.3181 C 0 0 0 0 0 0 0.4495 -0.2506 -0.3999 O 0 0 0 0 0 0 6.4837 -4.1996 5.9629 C 0 0 0 0 0 0 11.9042 -5.1145 6.1836 Br 0 0 0 0 0 0 9.4721 -0.5124 3.2357 H 0 0 0 0 0 0 10.3913 -1.6729 2.2722 H 0 0 0 0 0 0 8.6417 -1.5791 2.0952 H 0 0 0 0 0 0 11.4085 -2.9805 4.0606 H 0 0 0 0 0 0 8.9025 -5.2402 6.7127 H 0 0 0 0 0 0 7.4013 -0.3048 4.5929 H 0 0 0 0 0 0 6.3771 -1.2291 5.6869 H 0 0 0 0 0 0 5.2926 -1.8857 2.7584 H 0 0 0 0 0 0 2.8126 0.8970 3.3863 H 0 0 0 0 0 0 0.8737 1.2972 1.9073 H 0 0 0 0 0 0 4.1275 -2.3372 0.7738 H 0 0 0 0 0 0 -0.0562 -1.9882 -1.3563 H 0 0 0 0 0 0 0.9055 -0.8330 -2.3083 H 0 0 0 0 0 0 5.7438 -4.1997 5.1620 H 0 0 0 0 0 0 6.4854 -5.1926 6.4132 H 0 0 0 0 0 0 6.1706 -3.4819 6.7211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 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 12 1 0 0 0 12 13 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00955089 > 17.5952 > 0.000129435 > 1 > ZINC00955089-567 $$$$ ZINC00968562 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6229 -6.7373 -5.5549 C 0 0 0 0 0 0 -2.6441 -7.4415 -4.8617 C 0 0 0 0 0 0 -2.8108 -7.2875 -3.4637 C 0 0 0 0 0 0 -1.9269 -6.4121 -2.8116 C 0 0 0 0 0 0 -0.9421 -5.7331 -3.4799 C 0 0 0 0 0 0 -0.7469 -5.8642 -4.8648 C 0 0 0 0 0 0 -0.2084 -4.9205 -2.4791 C 0 0 0 0 0 0 0.7801 -4.2311 -2.7272 O 0 0 0 0 0 0 -0.8218 -5.1308 -1.2861 N 0 0 0 0 0 0 -1.8263 -6.0390 -1.3799 C 0 0 0 0 0 0 -2.5090 -6.5224 -0.4776 O 0 0 0 0 0 0 -0.4046 -4.5441 -0.0037 C 0 0 0 0 0 0 -0.1853 -2.7214 -0.0698 S 0 0 0 0 0 0 -1.8158 -2.0287 0.0495 C 0 0 0 0 0 0 -3.2336 -2.8819 0.1686 S 0 0 0 0 0 0 -1.8775 -0.6774 0.0335 N 0 0 0 0 0 0 -0.8158 0.1615 -0.0677 N 0 0 0 0 0 0 -1.0371 1.4282 -0.0729 C 0 0 0 0 0 0 -2.3782 2.0988 0.0299 C 0 0 0 0 0 0 -2.0428 3.5896 0.1629 C 0 0 0 0 0 0 -0.6528 3.7513 -0.4679 C 0 0 0 0 0 0 0.0677 2.4262 -0.1948 C 0 0 0 0 0 0 -1.5129 -6.8700 -6.6219 H 0 0 0 0 0 0 -3.3018 -8.1032 -5.4075 H 0 0 0 0 0 0 -3.5806 -7.8146 -2.9171 H 0 0 0 0 0 0 0.0372 -5.3206 -5.3734 H 0 0 0 0 0 0 0.5627 -4.9761 0.2530 H 0 0 0 0 0 0 -1.0726 -4.8108 0.8169 H 0 0 0 0 0 0 -2.7864 -0.2445 0.0975 H 0 0 0 0 0 0 -2.9506 1.9209 -0.8814 H 0 0 0 0 0 0 -2.9598 1.7403 0.8802 H 0 0 0 0 0 0 -1.9932 3.8585 1.2195 H 0 0 0 0 0 0 -2.7920 4.2314 -0.3024 H 0 0 0 0 0 0 -0.1099 4.6119 -0.0752 H 0 0 0 0 0 0 -0.7568 3.8937 -1.5450 H 0 0 0 0 0 0 0.6165 2.4787 0.7462 H 0 0 0 0 0 0 0.7735 2.1638 -0.9840 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 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 27 1 0 0 0 12 28 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 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00968562 > 42.6943 > 0.000109527 > 1 > ZINC00968562-568 $$$$ ZINC00973242 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.1642 2.4328 -0.1230 C 0 0 0 0 0 0 0.0705 1.3803 -0.0046 C 0 0 0 0 0 0 0.3632 0.2503 0.3761 O 0 0 0 0 0 0 -1.1678 1.7888 -0.3220 N 0 0 0 0 0 0 -2.3973 1.0750 -0.3168 C 0 0 0 0 0 0 -2.4846 -0.3364 -0.2810 C 0 0 0 0 0 0 -3.7374 -0.9767 -0.3004 C 0 0 0 0 0 0 -4.9291 -0.2175 -0.3699 C 0 0 0 0 0 0 -4.8362 1.1866 -0.4161 C 0 0 0 0 0 0 -3.5839 1.8441 -0.3802 C 0 0 0 0 0 0 -3.4994 3.2426 -0.4387 N 0 0 0 0 0 0 -4.0610 3.9160 0.4853 C 0 0 0 0 0 0 -4.0802 5.3986 0.5715 C 0 0 0 0 0 0 -4.6606 5.9840 1.7191 C 0 0 0 0 0 0 -4.7075 7.3814 1.8741 C 0 0 0 0 0 0 -4.1737 8.2190 0.8805 C 0 0 0 0 0 0 -3.5946 7.6549 -0.2702 C 0 0 0 0 0 0 -3.5466 6.2563 -0.4314 C 0 0 0 0 0 0 -2.9803 5.7718 -1.5754 O 0 0 0 0 0 0 -5.5420 8.1815 3.5283 Br 0 0 0 0 0 0 -6.1952 -0.7599 -0.4003 O 0 0 0 0 0 0 -6.3182 -2.1746 -0.3675 C 0 0 0 0 0 0 2.1327 2.0046 0.1375 H 0 0 0 0 0 0 1.2237 2.8104 -1.1437 H 0 0 0 0 0 0 0.9686 3.2661 0.5517 H 0 0 0 0 0 0 -1.2734 2.7649 -0.5511 H 0 0 0 0 0 0 -1.6007 -0.9546 -0.2475 H 0 0 0 0 0 0 -3.7523 -2.0552 -0.2689 H 0 0 0 0 0 0 -5.7492 1.7591 -0.4867 H 0 0 0 0 0 0 -4.5731 3.3957 1.3014 H 0 0 0 0 0 0 -5.0764 5.3645 2.5004 H 0 0 0 0 0 0 -4.2106 9.2917 1.0013 H 0 0 0 0 0 0 -3.1868 8.2984 -1.0367 H 0 0 0 0 0 0 -3.0555 4.8235 -1.6225 H 0 0 0 0 0 0 -5.8326 -2.6371 -1.2278 H 0 0 0 0 0 0 -5.9006 -2.5900 0.5506 H 0 0 0 0 0 0 -7.3735 -2.4448 -0.4007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 28 1 0 0 0 8 9 2 0 0 0 8 21 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 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 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00973242 > -6.19959 > 7.52927e-05 > 1 > ZINC00973242-569 $$$$ ZINC00973466 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.2340 0.5477 -0.1234 C 0 0 0 0 0 0 8.5503 2.0367 -0.0518 C 0 0 0 0 0 0 9.8988 2.4003 0.1662 C 0 0 0 0 0 0 10.3042 3.7515 0.2552 C 0 0 0 0 0 0 9.3151 4.7487 0.1199 C 0 0 0 0 0 0 7.9693 4.4033 -0.0970 C 0 0 0 0 0 0 7.5601 3.0547 -0.1894 C 0 0 0 0 0 0 6.1129 2.8337 -0.4227 C 0 0 0 0 0 0 5.5781 1.6822 -0.6184 N 0 0 0 0 0 0 4.2393 1.6290 -0.8179 N 0 0 0 0 0 0 3.5495 0.4848 -0.9600 C 0 0 0 0 0 0 4.0598 -0.6285 -0.8515 O 0 0 0 0 0 0 2.1034 0.6506 -1.2143 C 0 0 0 0 0 0 1.0869 -0.1252 -0.7419 C 0 0 0 0 0 0 -0.0967 0.4567 -1.2748 C 0 0 0 0 0 0 0.1784 1.5190 -2.0333 N 0 0 0 0 0 0 1.5289 1.6284 -1.9970 N 0 0 0 0 0 0 2.0272 2.3158 -2.5459 H 0 0 0 0 0 0 1.1874 -1.7277 0.4874 Br 0 0 0 0 0 0 11.6051 4.0823 0.4659 N 0 0 0 0 0 0 12.1291 5.4278 0.2423 C 0 0 0 0 0 0 12.6009 3.1222 0.9368 C 0 0 0 0 0 0 7.8348 0.2846 -1.1034 H 0 0 0 0 0 0 9.1205 -0.0646 0.0419 H 0 0 0 0 0 0 7.5029 0.2705 0.6368 H 0 0 0 0 0 0 10.6323 1.6142 0.2561 H 0 0 0 0 0 0 9.5689 5.7950 0.1911 H 0 0 0 0 0 0 7.2482 5.2018 -0.1919 H 0 0 0 0 0 0 5.4768 3.7205 -0.4276 H 0 0 0 0 0 0 3.7528 2.5106 -0.8132 H 0 0 0 0 0 0 -1.1242 0.1517 -1.1370 H 0 0 0 0 0 0 11.8552 6.0861 1.0676 H 0 0 0 0 0 0 13.2163 5.4335 0.1540 H 0 0 0 0 0 0 11.7335 5.8500 -0.6825 H 0 0 0 0 0 0 12.9209 2.4731 0.1207 H 0 0 0 0 0 0 13.4857 3.6150 1.3416 H 0 0 0 0 0 0 12.1925 2.4985 1.7334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00973466 > 43.1721 > 6.6348e-05 > 1 > ZINC00973466-570 $$$$ ZINC00982642 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.9049 -3.5867 1.2350 C 0 0 0 0 0 0 -1.0082 -2.4002 1.6215 C 0 0 1 0 0 0 -1.3099 -1.5313 1.0340 H 0 0 0 0 0 0 -1.1696 -2.0472 3.0905 C 0 0 0 0 0 0 -0.7149 -2.9350 4.0906 C 0 0 0 0 0 0 -0.8619 -2.6064 5.4522 C 0 0 0 0 0 0 -1.4635 -1.3882 5.8215 C 0 0 0 0 0 0 -1.9178 -0.4990 4.8287 C 0 0 0 0 0 0 -1.7714 -0.8274 3.4667 C 0 0 0 0 0 0 0.3932 -2.6989 1.3302 N 0 0 1 0 0 0 1.0989 -2.2792 -0.1777 S 0 0 0 0 0 0 2.5493 -2.4618 -0.0401 O 0 0 0 0 0 0 0.5511 -0.9667 -0.5518 O 0 0 0 0 0 0 0.4580 -3.5065 -1.3250 C 0 0 0 0 0 0 -0.2828 -3.0439 -2.4303 C 0 0 0 0 0 0 -0.8232 -3.9553 -3.3549 C 0 0 0 0 0 0 -0.6292 -5.3471 -3.1809 C 0 0 0 0 0 0 0.1156 -5.8038 -2.0675 C 0 0 0 0 0 0 0.6650 -4.8936 -1.1349 C 0 0 0 0 0 0 1.5643 -5.5037 0.2159 Cl 0 0 0 0 0 0 0.3436 -7.5066 -1.8534 Cl 0 0 0 0 0 0 -1.1335 -6.2982 -4.0435 O 0 0 0 0 0 0 -1.8548 -5.8673 -5.1885 C 0 0 0 0 0 0 -2.9452 -3.3793 1.4879 H 0 0 0 0 0 0 -1.8703 -3.7918 0.1667 H 0 0 0 0 0 0 -1.6148 -4.4972 1.7605 H 0 0 0 0 0 0 -0.2529 -3.8724 3.8143 H 0 0 0 0 0 0 -0.5125 -3.2891 6.2134 H 0 0 0 0 0 0 -1.5753 -1.1353 6.8661 H 0 0 0 0 0 0 -2.3772 0.4370 5.1122 H 0 0 0 0 0 0 -2.1202 -0.1349 2.7140 H 0 0 0 0 0 0 1.0103 -2.4342 2.0969 H 0 0 0 0 0 0 -0.4348 -1.9831 -2.5698 H 0 0 0 0 0 0 -1.3834 -3.5594 -4.1886 H 0 0 0 0 0 0 -2.1641 -6.7386 -5.7660 H 0 0 0 0 0 0 -2.7568 -5.3208 -4.9103 H 0 0 0 0 0 0 -1.2386 -5.2445 -5.8385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 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 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00982642 > 2_S_10_4_1_3 > -5.63536 > 8.67602e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_32 > 2_S_10_4_1_3 > 10_S_11_2_32 > ZINC00982642-571 $$$$ ZINC00994336 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 7.3180 8.4190 -0.0467 C 0 0 0 0 0 0 6.0769 7.7337 -0.1235 O 0 0 0 0 0 0 6.0919 6.3697 -0.3188 C 0 0 0 0 0 0 4.8406 5.7341 -0.4234 C 0 0 0 0 0 0 4.7455 4.3404 -0.6122 C 0 0 0 0 0 0 5.9294 3.5788 -0.7259 C 0 0 0 0 0 0 7.1938 4.1877 -0.6250 C 0 0 0 0 0 0 7.2701 5.5876 -0.4161 C 0 0 0 0 0 0 8.2862 3.3558 -0.7400 O 0 0 0 0 0 0 9.5823 3.9337 -0.6817 C 0 0 0 0 0 0 3.3967 3.6959 -0.7299 C 0 0 0 0 0 0 2.4523 4.3067 -1.2251 O 0 0 0 0 0 0 3.3127 2.4737 -0.1765 N 0 0 0 0 0 0 2.2043 1.5846 -0.1234 C 0 0 0 0 0 0 1.0933 1.6676 -0.9947 C 0 0 0 0 0 0 0.0452 0.7345 -0.8955 C 0 0 0 0 0 0 0.0852 -0.2934 0.0662 C 0 0 0 0 0 0 1.1918 -0.3869 0.9477 C 0 0 0 0 0 0 2.2453 0.5483 0.8318 C 0 0 0 0 0 0 1.2898 -1.4339 1.9773 N 0 3 0 0 0 0 2.3830 -1.9712 2.1268 O 0 0 0 0 0 0 0.3080 -1.6731 2.6705 O 0 5 0 0 0 0 -1.2183 -1.4296 0.0886 Cl 0 0 0 0 0 0 7.1322 9.4841 0.0910 H 0 0 0 0 0 0 7.9108 8.0759 0.8023 H 0 0 0 0 0 0 7.8960 8.3017 -0.9643 H 0 0 0 0 0 0 3.9393 6.3280 -0.3556 H 0 0 0 0 0 0 5.8851 2.5147 -0.9075 H 0 0 0 0 0 0 8.2329 6.0633 -0.3353 H 0 0 0 0 0 0 9.7627 4.4118 0.2819 H 0 0 0 0 0 0 10.3308 3.1511 -0.8056 H 0 0 0 0 0 0 9.7313 4.6609 -1.4811 H 0 0 0 0 0 0 4.1516 2.1816 0.2990 H 0 0 0 0 0 0 1.0262 2.4311 -1.7565 H 0 0 0 0 0 0 -0.7951 0.8022 -1.5713 H 0 0 0 0 0 0 3.0867 0.4617 1.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00994336 > 12.3648 > 5.66688e-05 > 1 > ZINC00994336-572 $$$$ ZINC00998925 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.1400 4.8941 -0.2493 C 0 0 0 0 0 0 -1.1089 3.8134 -0.1185 C 0 0 0 0 0 0 0.2557 3.9492 0.0248 C 0 0 0 0 0 0 1.0488 2.3930 0.1387 S 0 0 0 0 0 0 -0.5179 1.6174 -0.0094 C 0 0 0 0 0 0 -1.5279 2.4797 -0.1390 N 0 0 0 0 0 0 -0.6506 0.2072 -0.0019 N 0 0 0 0 0 0 -1.7638 -0.5445 -0.0336 C 0 0 0 0 0 0 -2.9094 -0.1009 -0.0605 O 0 0 0 0 0 0 -1.4285 -1.9600 -0.0262 C 0 0 0 0 0 0 -2.4022 -2.8934 0.0083 C 0 0 0 0 0 0 -2.2108 -4.3602 -0.0021 C 0 0 0 0 0 0 -0.9631 -4.9293 -0.3563 C 0 0 0 0 0 0 -0.7738 -6.3247 -0.3461 C 0 0 0 0 0 0 -1.8292 -7.1752 0.0266 C 0 0 0 0 0 0 -3.0715 -6.6249 0.3896 C 0 0 0 0 0 0 -3.2661 -5.2295 0.3805 C 0 0 0 0 0 0 -4.8148 -4.6244 0.8558 Cl 0 0 0 0 0 0 1.0721 5.1633 0.0887 C 0 0 0 0 0 0 0.5777 6.2856 0.0093 O 0 0 0 0 0 0 2.5830 5.0438 0.2583 C 0 0 0 0 0 0 -1.9531 5.5122 -1.1274 H 0 0 0 0 0 0 -3.1453 4.4824 -0.3455 H 0 0 0 0 0 0 -2.1360 5.5490 0.6220 H 0 0 0 0 0 0 0.2160 -0.2983 0.0439 H 0 0 0 0 0 0 -0.3940 -2.2623 -0.0457 H 0 0 0 0 0 0 -3.4287 -2.5513 0.0289 H 0 0 0 0 0 0 -0.1351 -4.3079 -0.6583 H 0 0 0 0 0 0 0.1823 -6.7429 -0.6269 H 0 0 0 0 0 0 -1.6879 -8.2464 0.0356 H 0 0 0 0 0 0 -3.8839 -7.2744 0.6809 H 0 0 0 0 0 0 3.0171 4.4945 -0.5765 H 0 0 0 0 0 0 3.0358 6.0347 0.2900 H 0 0 0 0 0 0 2.8217 4.5275 1.1875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00998925 > -11.8509 > 0.000142248 > 1 > ZINC00998925-573 $$$$ ZINC01000917 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4379 0.1459 -0.2766 C 0 0 0 0 0 0 -0.4242 1.6734 -0.1350 C 0 0 0 0 0 0 -0.8328 2.0937 1.1912 N 0 0 0 0 0 0 -0.0725 2.7050 2.1698 C 0 0 0 0 0 0 -0.9085 2.8823 3.2300 C 0 0 0 0 0 0 -2.1822 2.4017 2.8160 C 0 0 0 0 0 0 -2.1178 1.8992 1.5817 N 0 0 0 0 0 0 -3.4148 2.5006 3.6652 C 0 0 0 0 0 0 -3.5442 3.3605 4.5340 O 0 0 0 0 0 0 -4.3268 1.5755 3.3343 N 0 0 0 0 0 0 -5.6167 1.3236 3.8731 C 0 0 0 0 0 0 -6.0104 1.7726 5.1578 C 0 0 0 0 0 0 -7.2951 1.4800 5.6528 C 0 0 0 0 0 0 -8.1954 0.7314 4.8759 C 0 0 0 0 0 0 -7.8104 0.2717 3.6038 C 0 0 0 0 0 0 -6.5249 0.5601 3.0975 C 0 0 0 0 0 0 -6.1405 0.0490 1.7182 C 0 0 0 0 0 0 -10.0374 0.3096 5.5862 Br 0 0 0 0 0 0 -0.5283 3.4446 4.5276 N 0 3 0 0 0 0 0.2106 4.4226 4.5127 O 0 0 0 0 0 0 -0.8812 2.8510 5.5396 O 0 5 0 0 0 0 -1.4394 -0.2551 -0.1171 H 0 0 0 0 0 0 -0.1155 -0.1555 -1.2733 H 0 0 0 0 0 0 0.2289 -0.3232 0.4472 H 0 0 0 0 0 0 0.5744 2.0625 -0.3371 H 0 0 0 0 0 0 -1.0956 2.1286 -0.8645 H 0 0 0 0 0 0 0.9746 2.9393 2.0472 H 0 0 0 0 0 0 -4.0514 1.0413 2.5225 H 0 0 0 0 0 0 -5.3412 2.3388 5.7887 H 0 0 0 0 0 0 -7.5903 1.8274 6.6318 H 0 0 0 0 0 0 -8.5143 -0.3049 3.0221 H 0 0 0 0 0 0 -5.3039 -0.6469 1.7873 H 0 0 0 0 0 0 -6.9703 -0.4734 1.2412 H 0 0 0 0 0 0 -5.8531 0.8770 1.0690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01000917 > -7.62136 > 7.78424e-05 > 1 > ZINC01000917-574 $$$$ ZINC01002344 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9951 3.1979 3.0394 C 0 0 0 0 0 0 -2.0549 2.2289 2.5032 C 0 0 0 0 0 0 -2.0757 2.2144 1.0490 N 0 0 0 0 0 0 -1.2632 1.5537 0.1362 C 0 0 0 0 0 0 -1.7221 1.8832 -1.1099 C 0 0 0 0 0 0 -2.8029 2.7746 -0.8844 C 0 0 0 0 0 0 -3.0040 2.9756 0.4115 N 0 0 0 0 0 0 -1.0557 1.2782 -2.9247 Br 0 0 0 0 0 0 -0.1426 0.6275 0.4563 C 0 0 0 0 0 0 -0.0153 0.1435 1.5798 O 0 0 0 0 0 0 0.7581 0.4149 -0.5123 N 0 0 0 0 0 0 1.7901 -0.6179 -0.5282 C 0 0 0 0 0 0 1.2935 -2.0159 -0.1797 C 0 0 0 0 0 0 1.6979 -2.6218 1.0286 C 0 0 0 0 0 0 1.2417 -3.9092 1.3648 C 0 0 0 0 0 0 0.3794 -4.5957 0.4914 C 0 0 0 0 0 0 -0.0297 -3.9953 -0.7146 C 0 0 0 0 0 0 0.4215 -2.6970 -1.0621 C 0 0 0 0 0 0 0.0621 -2.0482 -2.2253 O 0 0 0 0 0 0 -0.9334 -2.6394 -3.0469 C 0 0 0 0 0 0 -1.0077 3.2212 4.1290 H 0 0 0 0 0 0 0.0058 2.9015 2.7251 H 0 0 0 0 0 0 -1.1761 4.2117 2.6807 H 0 0 0 0 0 0 -3.0412 2.5224 2.8664 H 0 0 0 0 0 0 -1.8859 1.2186 2.8754 H 0 0 0 0 0 0 -3.4364 3.2723 -1.6041 H 0 0 0 0 0 0 0.5542 0.8450 -1.4036 H 0 0 0 0 0 0 2.2385 -0.6470 -1.5217 H 0 0 0 0 0 0 2.5848 -0.3254 0.1592 H 0 0 0 0 0 0 2.3477 -2.0926 1.7102 H 0 0 0 0 0 0 1.5489 -4.3660 2.2945 H 0 0 0 0 0 0 0.0273 -5.5840 0.7486 H 0 0 0 0 0 0 -0.6915 -4.5544 -1.3575 H 0 0 0 0 0 0 -1.1556 -1.9702 -3.8780 H 0 0 0 0 0 0 -0.5919 -3.5859 -3.4676 H 0 0 0 0 0 0 -1.8615 -2.8000 -2.4965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01002344 > 9.32536 > 9.60829e-05 > 1 > ZINC01002344-575 $$$$ ZINC01004491 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6404 -0.1557 0.4063 C 0 0 0 0 0 0 2.4075 1.1901 0.0203 O 0 0 0 0 0 0 1.1165 1.6745 0.0637 C 0 0 0 0 0 0 0.0004 0.8969 0.4619 C 0 0 0 0 0 0 -1.2913 1.4537 0.4806 C 0 0 0 0 0 0 -1.4879 2.7942 0.1004 C 0 0 0 0 0 0 -0.3814 3.5752 -0.2914 C 0 0 0 0 0 0 0.9241 3.0240 -0.3137 C 0 0 0 0 0 0 2.0451 3.7347 -0.6904 O 0 0 0 0 0 0 1.8992 5.1046 -1.0314 C 0 0 0 0 0 0 -2.8805 3.3958 0.1077 C 0 0 0 0 0 0 -3.2098 3.9766 -1.1845 N 0 0 0 0 0 0 -4.2661 4.7706 -1.3923 C 0 0 0 0 0 0 -5.0727 5.0465 -0.5089 O 0 0 0 0 0 0 -4.4769 5.2585 -2.7923 C 0 0 0 0 0 0 -5.7843 5.4648 -3.2784 C 0 0 0 0 0 0 -5.9587 5.9513 -4.5865 C 0 0 0 0 0 0 -4.8140 6.2274 -5.3563 C 0 0 0 0 0 0 -3.5567 6.0524 -4.8984 N 0 0 0 0 0 0 -3.4003 5.5901 -3.6411 C 0 0 0 0 0 0 -7.8097 6.2456 -5.3388 Br 0 0 0 0 0 0 3.7047 -0.3740 0.3204 H 0 0 0 0 0 0 2.3516 -0.3288 1.4438 H 0 0 0 0 0 0 2.1080 -0.8540 -0.2408 H 0 0 0 0 0 0 0.1094 -0.1346 0.7583 H 0 0 0 0 0 0 -2.1285 0.8424 0.7860 H 0 0 0 0 0 0 -0.5564 4.6032 -0.5677 H 0 0 0 0 0 0 2.8764 5.5175 -1.2815 H 0 0 0 0 0 0 1.2554 5.2325 -1.9025 H 0 0 0 0 0 0 1.5014 5.6835 -0.1968 H 0 0 0 0 0 0 -3.6258 2.6402 0.3622 H 0 0 0 0 0 0 -2.9269 4.1603 0.8862 H 0 0 0 0 0 0 -2.6136 3.7225 -1.9559 H 0 0 0 0 0 0 -6.6455 5.2500 -2.6620 H 0 0 0 0 0 0 -4.9101 6.6009 -6.3651 H 0 0 0 0 0 0 -2.3777 5.4789 -3.3103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC01004491 > -21.0841 > 9.60813e-05 > 1 > ZINC01004491-576 $$$$ ZINC01006309 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.6262 -1.1419 4.1636 C 0 0 0 0 0 0 -3.8350 -0.9355 3.0029 O 0 0 0 0 0 0 -4.3314 -1.3353 1.7772 C 0 0 0 0 0 0 -5.4503 -2.1963 1.6647 C 0 0 0 0 0 0 -5.9071 -2.6153 0.4061 C 0 0 0 0 0 0 -5.2543 -2.1852 -0.7590 C 0 0 0 0 0 0 -4.1330 -1.3224 -0.6830 C 0 0 0 0 0 0 -3.6692 -0.8967 0.5958 C 0 0 0 0 0 0 -2.4942 0.0460 0.7053 C 0 0 0 0 0 0 -2.5586 1.0638 1.3958 O 0 0 0 0 0 0 -1.4060 -0.3349 0.0180 N 0 0 0 0 0 0 -0.1319 0.2743 -0.1106 C 0 0 0 0 0 0 0.3127 1.3879 0.6428 C 0 0 0 0 0 0 1.6044 1.9092 0.4351 C 0 0 0 0 0 0 2.4583 1.3237 -0.5183 C 0 0 0 0 0 0 2.0248 0.2120 -1.2652 C 0 0 0 0 0 0 0.7333 -0.3117 -1.0589 C 0 0 0 0 0 0 0.3093 -1.3955 -1.7765 O 0 0 0 0 0 0 2.1472 3.2663 1.3506 Cl 0 0 0 0 0 0 -3.4705 -0.8750 -1.8112 O 0 0 0 0 0 0 -3.9760 -1.2216 -3.0925 C 0 0 0 0 0 0 -5.6250 -0.7184 4.0490 H 0 0 0 0 0 0 -4.7055 -2.2018 4.4075 H 0 0 0 0 0 0 -4.1536 -0.6448 5.0106 H 0 0 0 0 0 0 -5.9737 -2.5608 2.5350 H 0 0 0 0 0 0 -6.7607 -3.2733 0.3347 H 0 0 0 0 0 0 -5.6408 -2.5349 -1.7037 H 0 0 0 0 0 0 -1.5278 -1.1480 -0.5695 H 0 0 0 0 0 0 -0.3126 1.8578 1.3860 H 0 0 0 0 0 0 3.4477 1.7289 -0.6718 H 0 0 0 0 0 0 2.6924 -0.2291 -1.9901 H 0 0 0 0 0 0 0.9504 -1.7127 -2.3937 H 0 0 0 0 0 0 -3.9409 -2.2992 -3.2572 H 0 0 0 0 0 0 -4.9977 -0.8647 -3.2294 H 0 0 0 0 0 0 -3.3590 -0.7525 -3.8588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01006309 > 14.1178 > 7.01748e-05 > 1 > ZINC01006309-577 $$$$ ZINC01010351 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.3091 4.8290 0.4603 C 0 0 0 0 0 0 -6.0289 5.2460 0.9122 O 0 0 0 0 0 0 -4.9871 5.2419 0.0114 C 0 0 0 0 0 0 -5.0955 4.8126 -1.3333 C 0 0 0 0 0 0 -3.9745 4.8391 -2.1857 C 0 0 0 0 0 0 -2.7195 5.2935 -1.7144 C 0 0 0 0 0 0 -2.6152 5.7240 -0.3725 C 0 0 0 0 0 0 -3.7395 5.6955 0.4784 C 0 0 0 0 0 0 -1.3701 6.1630 0.1292 N 0 0 0 0 0 0 -0.2531 5.4299 0.2879 C 0 0 0 0 0 0 0.7528 6.2013 0.7251 N 0 0 0 0 0 0 0.2469 7.4916 0.8386 N 0 0 0 0 0 0 -1.0277 7.4167 0.4528 C 0 0 0 0 0 0 -2.1470 8.8379 0.3689 S 0 0 0 0 0 0 -0.1116 4.0002 0.0271 C 0 0 0 0 0 0 -1.0325 3.0717 0.5600 C 0 0 0 0 0 0 -0.8939 1.6978 0.2819 C 0 0 0 0 0 0 0.1646 1.2460 -0.5299 C 0 0 0 0 0 0 1.0864 2.1697 -1.0620 C 0 0 0 0 0 0 0.9496 3.5418 -0.7808 C 0 0 0 0 0 0 2.1116 1.7435 -1.8532 O 0 0 0 0 0 0 -1.5844 5.3492 -2.4949 O 0 0 0 0 0 0 -1.5855 4.6555 -3.7331 C 0 0 0 0 0 0 -8.0225 4.9057 1.2807 H 0 0 0 0 0 0 -7.6713 5.4616 -0.3513 H 0 0 0 0 0 0 -7.2964 3.7891 0.1312 H 0 0 0 0 0 0 -6.0308 4.4583 -1.7386 H 0 0 0 0 0 0 -4.1048 4.5094 -3.2047 H 0 0 0 0 0 0 -3.6484 6.0241 1.5035 H 0 0 0 0 0 0 -1.2170 9.7240 0.7356 H 0 0 0 0 0 0 -1.8447 3.4136 1.1852 H 0 0 0 0 0 0 -1.5997 0.9905 0.6925 H 0 0 0 0 0 0 0.2591 0.1902 -0.7369 H 0 0 0 0 0 0 1.6556 4.2513 -1.1890 H 0 0 0 0 0 0 2.1719 0.8044 -1.9313 H 0 0 0 0 0 0 -0.5821 4.6815 -4.1583 H 0 0 0 0 0 0 -1.8608 3.6077 -3.6044 H 0 0 0 0 0 0 -2.2601 5.1234 -4.4509 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 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01010351 > 14.305 > 0.000105588 > 1 > ZINC01010351-578 $$$$ ZINC01012054 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8801 1.6079 1.4563 C 0 0 0 0 0 0 0.0494 1.3699 0.2631 C 0 0 0 0 0 0 0.1072 -0.0193 -0.0081 O 0 0 0 0 0 0 0.8696 -0.4638 -1.0226 C 0 0 0 0 0 0 1.5378 0.2738 -1.7501 O 0 0 0 0 0 0 0.8408 -1.9248 -1.1961 C 0 0 0 0 0 0 1.5412 -2.5871 -2.1645 C 0 0 0 0 0 0 1.2046 -3.9518 -1.9404 C 0 0 0 0 0 0 0.3663 -4.1095 -0.9177 N 0 0 0 0 0 0 0.1353 -2.8606 -0.4506 N 0 0 0 0 0 0 -0.7568 -2.7045 0.6844 C 0 0 0 0 0 0 1.7693 -5.0448 -2.8013 C 0 0 0 0 0 0 2.5412 -4.8032 -3.7292 O 0 0 0 0 0 0 1.3347 -6.2561 -2.4330 N 0 0 0 0 0 0 1.6096 -7.5452 -2.9607 C 0 0 0 0 0 0 2.4654 -7.7900 -4.0630 C 0 0 0 0 0 0 2.6781 -9.1067 -4.5170 C 0 0 0 0 0 0 2.0417 -10.1879 -3.8784 C 0 0 0 0 0 0 1.1905 -9.9504 -2.7829 C 0 0 0 0 0 0 0.9761 -8.6359 -2.3271 C 0 0 0 0 0 0 -0.2508 -8.3184 -0.7516 Br 0 0 0 0 0 0 -1.8879 1.2492 1.2461 H 0 0 0 0 0 0 -0.5172 1.0917 2.3454 H 0 0 0 0 0 0 -0.9455 2.6705 1.6902 H 0 0 0 0 0 0 1.0493 1.7473 0.4829 H 0 0 0 0 0 0 -0.3185 1.9045 -0.6140 H 0 0 0 0 0 0 2.1933 -2.1685 -2.9177 H 0 0 0 0 0 0 -1.6051 -2.0800 0.4038 H 0 0 0 0 0 0 -1.1322 -3.6745 1.0133 H 0 0 0 0 0 0 -0.2225 -2.2390 1.5126 H 0 0 0 0 0 0 0.7042 -6.2115 -1.6404 H 0 0 0 0 0 0 2.9715 -6.9885 -4.5792 H 0 0 0 0 0 0 3.3325 -9.2846 -5.3586 H 0 0 0 0 0 0 2.2062 -11.1971 -4.2282 H 0 0 0 0 0 0 0.6989 -10.7748 -2.2880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC01012054 > 11.3245 > 5.87714e-05 > 1 > ZINC01012054-579 $$$$ ZINC01017382 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3943 1.6515 0.3469 C 0 0 0 0 0 0 -1.1042 2.2434 0.3810 O 0 0 0 0 0 0 -0.0074 1.4382 0.1518 C 0 0 0 0 0 0 -0.0829 0.0309 0.0218 C 0 0 0 0 0 0 1.0767 -0.7373 -0.2084 C 0 0 0 0 0 0 2.3243 -0.0890 -0.3469 C 0 0 0 0 0 0 2.4225 1.3172 -0.2198 C 0 0 0 0 0 0 1.2549 2.0672 0.0443 C 0 0 0 0 0 0 1.3567 3.4298 0.1589 O 0 0 0 0 0 0 1.3363 3.8854 1.5009 C 0 0 0 0 0 0 3.6088 2.0134 -0.3263 O 0 0 0 0 0 0 4.7539 1.3297 -0.8116 C 0 0 0 0 0 0 0.9609 -2.2274 -0.3455 C 0 0 0 0 0 0 -0.0461 -2.7225 -0.8466 O 0 0 0 0 0 0 1.9696 -2.9098 0.2220 N 0 0 0 0 0 0 2.2232 -4.3024 0.2158 C 0 0 0 0 0 0 3.1657 -4.7476 1.1662 C 0 0 0 0 0 0 3.4959 -6.1127 1.2246 C 0 0 0 0 0 0 2.8822 -6.9937 0.3233 C 0 0 0 0 0 0 1.9643 -6.4746 -0.6024 C 0 0 0 0 0 0 1.6569 -5.1650 -0.6532 N 0 0 0 0 0 0 1.2118 -7.5485 -1.7212 Cl 0 0 0 0 0 0 -3.1487 2.4275 0.4756 H 0 0 0 0 0 0 -2.5851 1.1626 -0.6096 H 0 0 0 0 0 0 -2.5232 0.9303 1.1548 H 0 0 0 0 0 0 -1.0269 -0.4886 0.0975 H 0 0 0 0 0 0 3.1997 -0.6811 -0.5628 H 0 0 0 0 0 0 1.4759 4.9661 1.5198 H 0 0 0 0 0 0 0.3871 3.6629 1.9893 H 0 0 0 0 0 0 2.1421 3.4331 2.0808 H 0 0 0 0 0 0 4.5645 0.8710 -1.7832 H 0 0 0 0 0 0 5.5694 2.0418 -0.9375 H 0 0 0 0 0 0 5.0894 0.5667 -0.1085 H 0 0 0 0 0 0 2.6290 -2.3433 0.7244 H 0 0 0 0 0 0 3.6314 -4.0632 1.8603 H 0 0 0 0 0 0 4.2087 -6.4771 1.9499 H 0 0 0 0 0 0 3.1067 -8.0499 0.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC01017382 > -20.752 > 6.26023e-05 > 1 > ZINC01017382-580 $$$$ ZINC01023177 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -4.4161 6.0832 4.5301 C 0 0 0 0 0 0 -3.7645 5.6792 3.2053 C 0 0 0 0 0 0 -3.6581 4.2666 3.1586 O 0 0 0 0 0 0 -3.1550 3.6772 2.0590 C 0 0 0 0 0 0 -2.7170 4.2901 1.0850 O 0 0 0 0 0 0 -3.1219 2.1370 2.1612 C 0 0 2 0 0 0 -2.6440 1.9083 3.1098 H 0 0 0 0 0 0 -2.2608 1.3931 1.0858 C 0 0 2 0 0 0 -2.4030 0.3254 1.2595 H 0 0 0 0 0 0 -0.7525 1.6638 1.2262 C 0 0 0 0 0 0 0.0003 0.9374 0.1077 C 0 0 1 0 0 0 -0.0980 -0.1380 0.2641 H 0 0 0 0 0 0 -0.6066 1.2347 -1.1874 N 0 0 0 0 0 0 -1.9262 1.4480 -1.4132 C 0 0 0 0 0 0 -2.5399 1.5885 -2.9389 S 0 0 0 0 0 0 -2.6932 1.5986 -0.3059 N 0 0 0 0 0 0 1.4928 1.2934 0.0888 C 0 0 0 0 0 0 -4.5744 1.6138 2.2335 C 0 0 0 0 0 0 -5.1989 1.4366 1.1845 O 0 0 0 0 0 0 -5.1665 1.2816 3.5697 C 0 0 0 0 0 0 -4.5917 1.6939 4.7987 C 0 0 0 0 0 0 -5.2018 1.3609 6.0243 C 0 0 0 0 0 0 -6.3956 0.6172 6.0414 C 0 0 0 0 0 0 -6.9835 0.2114 4.8300 C 0 0 0 0 0 0 -6.3746 0.5452 3.6047 C 0 0 0 0 0 0 -4.5176 7.1664 4.5971 H 0 0 0 0 0 0 -5.4112 5.6477 4.6256 H 0 0 0 0 0 0 -3.8196 5.7496 5.3794 H 0 0 0 0 0 0 -2.7749 6.1297 3.1158 H 0 0 0 0 0 0 -4.3652 6.0348 2.3665 H 0 0 0 0 0 0 -0.3920 1.3359 2.2020 H 0 0 0 0 0 0 -0.5502 2.7341 1.1608 H 0 0 0 0 0 0 -0.0249 1.1769 -2.0109 H 0 0 0 0 0 0 -3.6764 1.7859 -0.4677 H 0 0 0 0 0 0 1.6466 2.3576 -0.0954 H 0 0 0 0 0 0 1.9655 1.0506 1.0410 H 0 0 0 0 0 0 2.0222 0.7406 -0.6881 H 0 0 0 0 0 0 -3.6888 2.2827 4.8374 H 0 0 0 0 0 0 -4.7560 1.6820 6.9549 H 0 0 0 0 0 0 -6.8637 0.3636 6.9818 H 0 0 0 0 0 0 -7.9042 -0.3545 4.8384 H 0 0 0 0 0 0 -6.8448 0.2271 2.6838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 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 8 1 0 0 0 6 18 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01023177 > 6_R_4_18_8_7 > 8_S_16_6_10_9 > 11_S_13_10_17_12 > 33.3054 > 4.42679e-05 > 1 > 6_R_4_18_8_7 > 8_S_16_6_10_9 > 11_S_13_10_17_12 > 6_R_4_18_8_7 > 8_S_16_6_10_9 > 11_S_13_10_17_12 > ZINC01023177-581 $$$$ ZINC01033513 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4147 0.5081 0.0648 C 0 0 0 0 0 0 0.6064 1.8706 -0.2328 C 0 0 0 0 0 0 1.8134 2.3204 -0.8135 C 0 0 0 0 0 0 2.8261 1.3743 -1.0862 C 0 0 0 0 0 0 2.6355 0.0111 -0.7929 C 0 0 0 0 0 0 1.4239 -0.4317 -0.2222 C 0 0 0 0 0 0 1.2078 -1.7286 0.0552 N 0 0 0 0 0 0 1.7945 -3.1219 -0.7737 S 0 0 0 0 0 0 3.2404 -3.1666 -0.5072 O 0 0 0 0 0 0 0.9116 -4.2176 -0.3515 O 0 0 0 0 0 0 1.5132 -2.7502 -2.5079 C 0 0 0 0 0 0 2.6221 -2.6719 -3.3761 C 0 0 0 0 0 0 2.4260 -2.3724 -4.7395 C 0 0 0 0 0 0 1.1246 -2.1507 -5.2299 C 0 0 0 0 0 0 0.0189 -2.2256 -4.3609 C 0 0 0 0 0 0 0.2073 -2.5240 -2.9966 C 0 0 0 0 0 0 -0.8694 -2.5704 -2.1747 F 0 0 0 0 0 0 0.9374 -1.8626 -6.5381 F 0 0 0 0 0 0 2.0008 3.6301 -1.1017 N 0 0 0 0 0 0 0.9175 4.5386 -1.4831 C 0 0 0 0 0 0 0.6788 5.5972 -0.3942 C 0 0 0 0 0 0 1.9733 6.3703 -0.0996 C 0 0 0 0 0 0 3.1094 5.3906 0.2339 C 0 0 0 0 0 0 3.2688 4.3246 -0.8645 C 0 0 0 0 0 0 -0.5188 0.1966 0.5101 H 0 0 0 0 0 0 -0.1799 2.5690 0.0093 H 0 0 0 0 0 0 3.7569 1.6820 -1.5376 H 0 0 0 0 0 0 3.4361 -0.6821 -1.0038 H 0 0 0 0 0 0 0.3772 -1.9378 0.5855 H 0 0 0 0 0 0 3.6173 -2.8435 -2.9921 H 0 0 0 0 0 0 3.2701 -2.3120 -5.4116 H 0 0 0 0 0 0 -0.9762 -2.0500 -4.7408 H 0 0 0 0 0 0 1.1922 5.0301 -2.4176 H 0 0 0 0 0 0 -0.0030 3.9948 -1.6974 H 0 0 0 0 0 0 0.3224 5.1131 0.5159 H 0 0 0 0 0 0 -0.1061 6.2861 -0.7079 H 0 0 0 0 0 0 1.8199 7.0679 0.7241 H 0 0 0 0 0 0 2.2493 6.9666 -0.9700 H 0 0 0 0 0 0 2.9006 4.8991 1.1853 H 0 0 0 0 0 0 4.0459 5.9331 0.3661 H 0 0 0 0 0 0 4.0566 3.6323 -0.5677 H 0 0 0 0 0 0 3.5988 4.7892 -1.7948 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 19 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 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 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01033513 > -4.58474 > 0.000120911 > 1 > ZINC01033513-582 $$$$ ZINC01033916 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.9917 -2.2512 -2.8048 C 0 0 0 0 0 0 4.7636 -1.4771 -3.9589 C 0 0 0 0 0 0 3.4583 -1.3406 -4.4714 C 0 0 0 0 0 0 2.3711 -1.9786 -3.8362 C 0 0 0 0 0 0 2.6060 -2.7401 -2.6669 C 0 0 0 0 0 0 3.9128 -2.8825 -2.1577 C 0 0 0 0 0 0 1.5516 -3.2811 -2.0437 N 0 0 0 0 0 0 1.0445 -2.9392 -0.4452 S 0 0 0 0 0 0 2.1147 -3.4256 0.4379 O 0 0 0 0 0 0 -0.3273 -3.4601 -0.3603 O 0 0 0 0 0 0 1.0052 -1.1485 -0.4184 C 0 0 0 0 0 0 -0.1911 -0.4732 -0.7287 C 0 0 0 0 0 0 -0.2109 0.9364 -0.7477 C 0 0 0 0 0 0 0.9626 1.6615 -0.4573 C 0 0 0 0 0 0 2.1564 0.9809 -0.1424 C 0 0 0 0 0 0 2.1793 -0.4286 -0.1219 C 0 0 0 0 0 0 0.9384 3.3846 -0.4917 Cl 0 0 0 0 0 0 1.1134 -1.8525 -4.3257 N 0 0 0 0 0 0 0.4197 -3.0011 -4.9134 C 0 0 0 0 0 0 -1.0870 -2.9492 -4.6164 C 0 0 0 0 0 0 -1.6894 -1.6231 -5.1013 C 0 0 0 0 0 0 -0.9211 -0.4436 -4.4888 C 0 0 0 0 0 0 0.5893 -0.5562 -4.7575 C 0 0 0 0 0 0 5.9930 -2.3608 -2.4133 H 0 0 0 0 0 0 5.5911 -0.9919 -4.4562 H 0 0 0 0 0 0 3.2994 -0.7542 -5.3639 H 0 0 0 0 0 0 4.0891 -3.4707 -1.2680 H 0 0 0 0 0 0 0.7685 -3.1346 -2.6674 H 0 0 0 0 0 0 -1.0821 -1.0406 -0.9563 H 0 0 0 0 0 0 -1.1234 1.4623 -0.9878 H 0 0 0 0 0 0 3.0534 1.5405 0.0795 H 0 0 0 0 0 0 3.0888 -0.9641 0.1097 H 0 0 0 0 0 0 0.5834 -2.9923 -5.9923 H 0 0 0 0 0 0 0.8411 -3.9418 -4.5543 H 0 0 0 0 0 0 -1.2587 -3.0645 -3.5450 H 0 0 0 0 0 0 -1.5904 -3.7872 -5.1001 H 0 0 0 0 0 0 -2.7456 -1.5669 -4.8363 H 0 0 0 0 0 0 -1.6350 -1.5713 -6.1894 H 0 0 0 0 0 0 -1.0990 -0.4148 -3.4145 H 0 0 0 0 0 0 -1.3002 0.4984 -4.8867 H 0 0 0 0 0 0 1.1118 0.2509 -4.2406 H 0 0 0 0 0 0 0.7887 -0.4287 -5.8228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 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 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 18 23 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 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01033916 > -18.3431 > 9.42367e-05 > 1 > ZINC01033916-583 $$$$ ZINC01036586 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.8342 0.0159 0.2895 C 0 0 0 0 0 0 -5.8059 1.0034 -0.7322 O 0 0 0 0 0 0 -4.6142 1.6512 -0.9868 C 0 0 0 0 0 0 -3.4658 1.5101 -0.1752 C 0 0 0 0 0 0 -2.2751 2.1882 -0.4963 C 0 0 0 0 0 0 -2.2321 3.0382 -1.6184 C 0 0 0 0 0 0 -3.3719 3.2022 -2.4435 C 0 0 0 0 0 0 -4.5662 2.5081 -2.1103 C 0 0 0 0 0 0 -5.7065 2.6084 -2.8732 O 0 0 0 0 0 0 -6.1950 3.9240 -3.0914 C 0 0 0 0 0 0 -3.3711 3.9936 -3.5748 O 0 0 0 0 0 0 -2.1787 4.6762 -3.9335 C 0 0 0 0 0 0 -1.0639 2.0335 0.3594 C 0 0 0 0 0 0 -0.3526 3.0325 0.7694 N 0 0 0 0 0 0 0.6231 2.4559 1.5083 N 0 0 0 0 0 0 1.3322 3.0143 1.9620 H 0 0 0 0 0 0 0.5740 1.1173 1.5663 C 0 0 0 0 0 0 1.6384 0.1158 2.3567 S 0 0 0 0 0 0 -0.5082 0.8442 0.8135 N 0 0 0 0 0 0 -1.0055 -0.4899 0.4482 C 0 0 0 0 0 0 -1.9670 -1.1481 1.4344 C 0 0 0 0 0 0 -2.2190 -0.6205 2.7228 C 0 0 0 0 0 0 -3.1410 -1.2502 3.5810 C 0 0 0 0 0 0 -3.8174 -2.4111 3.1620 C 0 0 0 0 0 0 -3.5674 -2.9448 1.8841 C 0 0 0 0 0 0 -2.6452 -2.3155 1.0261 C 0 0 0 0 0 0 -5.0969 -0.7677 0.1099 H 0 0 0 0 0 0 -5.6636 0.4530 1.2741 H 0 0 0 0 0 0 -6.8166 -0.4557 0.3061 H 0 0 0 0 0 0 -3.4868 0.8907 0.7064 H 0 0 0 0 0 0 -1.3057 3.5490 -1.8324 H 0 0 0 0 0 0 -7.2814 3.8936 -3.1710 H 0 0 0 0 0 0 -5.9421 4.6037 -2.2758 H 0 0 0 0 0 0 -5.8107 4.3336 -4.0254 H 0 0 0 0 0 0 -1.8736 5.3813 -3.1591 H 0 0 0 0 0 0 -1.3637 3.9791 -4.1328 H 0 0 0 0 0 0 -2.3533 5.2462 -4.8460 H 0 0 0 0 0 0 -0.1555 -1.1613 0.3173 H 0 0 0 0 0 0 -1.4854 -0.4461 -0.5302 H 0 0 0 0 0 0 -1.7127 0.2659 3.0736 H 0 0 0 0 0 0 -3.3255 -0.8441 4.5651 H 0 0 0 0 0 0 -4.5216 -2.8956 3.8229 H 0 0 0 0 0 0 -4.0811 -3.8392 1.5623 H 0 0 0 0 0 0 -2.4628 -2.7333 0.0462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01036586 > 31.9816 > 0.000119425 > 1 > ZINC01036586-584 $$$$ ZINC01037364 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2191 0.8747 0.7901 C 0 0 0 0 0 0 0.2164 -0.4078 1.3761 C 0 0 0 0 0 0 1.4245 -0.9828 1.8201 C 0 0 0 0 0 0 2.6370 -0.2771 1.6817 C 0 0 0 0 0 0 2.6438 1.0062 1.0972 C 0 0 0 0 0 0 1.4345 1.5734 0.6471 C 0 0 0 0 0 0 1.4343 3.2206 -0.0561 S 0 0 0 0 0 0 2.7995 3.5193 -0.5163 O 0 0 0 0 0 0 0.3007 3.3232 -0.9905 O 0 0 0 0 0 0 1.0910 4.2410 1.3703 C 0 0 0 0 0 0 2.1600 4.7666 2.1044 C 0 0 0 0 0 0 1.9696 5.4780 3.2319 N 0 0 0 0 0 0 0.7175 5.6663 3.6321 C 0 0 0 0 0 0 -0.3651 5.2041 3.0073 N 0 0 0 0 0 0 -0.1877 4.4934 1.8862 C 0 0 0 0 0 0 -1.3223 4.0513 1.3332 N 0 0 0 0 0 0 0.5221 6.4062 4.8008 N 0 0 0 0 0 0 -0.8136 6.7696 5.2962 C 0 0 0 0 0 0 -0.9331 6.6247 6.8233 C 0 0 0 0 0 0 0.1641 7.4146 7.5429 C 0 0 0 0 0 0 1.5329 6.9712 7.0179 C 0 0 0 0 0 0 1.6140 7.1119 5.4879 C 0 0 0 0 0 0 1.4188 -2.5503 2.5370 Cl 0 0 0 0 0 0 -0.7027 1.3251 0.4508 H 0 0 0 0 0 0 -0.7109 -0.9512 1.4871 H 0 0 0 0 0 0 3.5599 -0.7224 2.0242 H 0 0 0 0 0 0 3.5692 1.5531 0.9860 H 0 0 0 0 0 0 3.1848 4.6046 1.8053 H 0 0 0 0 0 0 -1.2968 3.8752 0.3336 H 0 0 0 0 0 0 -2.1632 4.4980 1.6657 H 0 0 0 0 0 0 -1.0169 7.7995 5.0015 H 0 0 0 0 0 0 -1.5963 6.1658 4.8371 H 0 0 0 0 0 0 -0.8650 5.5700 7.0936 H 0 0 0 0 0 0 -1.9159 6.9639 7.1525 H 0 0 0 0 0 0 0.1012 7.2580 8.6201 H 0 0 0 0 0 0 0.0278 8.4826 7.3689 H 0 0 0 0 0 0 1.7157 5.9325 7.2966 H 0 0 0 0 0 0 2.3224 7.5594 7.4869 H 0 0 0 0 0 0 2.5944 6.7605 5.1664 H 0 0 0 0 0 0 1.5670 8.1645 5.2075 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01037364 > -84.8302 > 5.90364e-05 > 1 > ZINC01037364-585 $$$$ ZINC01040721 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.2444 3.7997 -3.6754 C 0 0 0 0 0 0 4.8020 3.5813 -2.3415 O 0 0 0 0 0 0 5.4778 4.1990 -1.3055 C 0 0 0 0 0 0 6.7473 4.7951 -1.4940 C 0 0 0 0 0 0 7.4112 5.4200 -0.4277 C 0 0 0 0 0 0 6.8383 5.4649 0.8588 C 0 0 0 0 0 0 5.5775 4.8458 1.0721 C 0 0 0 0 0 0 4.8862 4.2225 -0.0087 C 0 0 0 0 0 0 3.5180 3.6211 0.2235 C 0 0 0 0 0 0 2.6775 4.1948 0.9137 O 0 0 0 0 0 0 3.3220 2.4195 -0.3467 N 0 0 0 0 0 0 2.1751 1.5824 -0.3017 C 0 0 0 0 0 0 1.9979 0.6648 -1.3592 C 0 0 0 0 0 0 0.8931 -0.2085 -1.3661 C 0 0 0 0 0 0 -0.0384 -0.1806 -0.3119 C 0 0 0 0 0 0 0.1367 0.7221 0.7565 C 0 0 0 0 0 0 1.2408 1.5973 0.7634 C 0 0 0 0 0 0 -0.9898 0.7559 2.0646 Cl 0 0 0 0 0 0 -1.0937 -1.0291 -0.3313 F 0 0 0 0 0 0 5.0271 4.8405 2.3310 O 0 0 0 0 0 0 5.4593 3.7650 3.1498 C 0 0 0 0 0 0 7.5817 6.1448 1.9416 N 0 3 0 0 0 0 8.8080 6.1068 1.8920 O 0 0 0 0 0 0 6.9592 6.7310 2.8196 O 0 5 0 0 0 0 5.3195 4.8637 -3.9054 H 0 0 0 0 0 0 6.2060 3.3195 -3.8603 H 0 0 0 0 0 0 4.5234 3.3653 -4.3679 H 0 0 0 0 0 0 7.2409 4.7927 -2.4540 H 0 0 0 0 0 0 8.3748 5.8787 -0.5980 H 0 0 0 0 0 0 4.0522 2.1622 -0.9942 H 0 0 0 0 0 0 2.7013 0.6282 -2.1788 H 0 0 0 0 0 0 0.7542 -0.9051 -2.1794 H 0 0 0 0 0 0 1.3535 2.2690 1.6016 H 0 0 0 0 0 0 4.9662 3.8274 4.1198 H 0 0 0 0 0 0 5.2040 2.8019 2.7059 H 0 0 0 0 0 0 6.5362 3.7976 3.3191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01040721 > 54.5523 > 6.07997e-05 > 1 > ZINC01040721-586 $$$$ ZINC01048552 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1743 -5.7366 -5.8573 C 0 0 0 0 0 0 1.1662 -4.9270 -4.5772 C 0 0 0 0 0 0 2.1898 -3.9974 -4.3193 C 0 0 0 0 0 0 2.1766 -3.2491 -3.1281 C 0 0 0 0 0 0 1.1368 -3.4060 -2.1803 C 0 0 0 0 0 0 0.1084 -4.3558 -2.4397 C 0 0 0 0 0 0 0.1325 -5.1024 -3.6378 C 0 0 0 0 0 0 -1.0452 -4.5901 -1.4740 C 0 0 0 0 0 0 1.1908 -2.6072 -0.9191 C 0 0 0 0 0 0 0.8771 -3.0444 0.1894 O 0 0 0 0 0 0 1.6684 -1.1528 -1.0444 C 0 0 0 0 0 0 0.8314 -0.1037 -0.2736 C 0 0 1 0 0 0 1.2148 1.3028 -0.6742 C 0 0 0 0 0 0 2.4580 1.9415 -0.5212 C 0 0 0 0 0 0 2.5785 3.2752 -0.9706 C 0 0 0 0 0 0 1.4734 3.9443 -1.5524 C 0 0 0 0 0 0 0.2256 3.2947 -1.6913 C 0 0 0 0 0 0 0.1334 1.9681 -1.2375 C 0 0 0 0 0 0 -0.9712 1.1178 -1.2414 N 0 0 0 0 0 0 -0.6589 -0.0645 -0.7015 C 0 0 0 0 0 0 -1.4479 -0.9890 -0.5296 O 0 0 0 0 0 0 4.3437 4.2361 -0.7862 Br 0 0 0 0 0 0 0.9348 -0.2755 1.1267 O 0 0 0 0 0 0 0.5588 -5.2497 -6.6140 H 0 0 0 0 0 0 2.1860 -5.8394 -6.2505 H 0 0 0 0 0 0 0.7787 -6.7378 -5.6841 H 0 0 0 0 0 0 2.9929 -3.8602 -5.0293 H 0 0 0 0 0 0 2.9893 -2.5606 -2.9471 H 0 0 0 0 0 0 -0.6506 -5.8194 -3.8402 H 0 0 0 0 0 0 -1.5209 -3.6488 -1.1970 H 0 0 0 0 0 0 -1.8132 -5.2267 -1.9133 H 0 0 0 0 0 0 -0.6894 -5.0774 -0.5658 H 0 0 0 0 0 0 1.6469 -0.8849 -2.1003 H 0 0 0 0 0 0 2.7100 -1.1023 -0.7305 H 0 0 0 0 0 0 3.2924 1.4299 -0.0647 H 0 0 0 0 0 0 1.5892 4.9649 -1.8865 H 0 0 0 0 0 0 -0.6211 3.8062 -2.1257 H 0 0 0 0 0 0 -1.8909 1.3799 -1.5572 H 0 0 0 0 0 0 0.5239 -1.1107 1.3248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC01048552 > 12_R_23_20_13_11 > 19.3547 > 5.47972e-05 > 1 > 12_R_23_20_13_11 > 12_R_23_20_13_11 > ZINC01048552-587 $$$$ ZINC01048553 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0682 -0.9014 -1.2407 C 0 0 0 0 0 0 2.0360 -0.0484 -0.5328 C 0 0 0 0 0 0 1.0100 -0.6521 0.2164 C 0 0 0 0 0 0 0.0548 0.1460 0.8720 C 0 0 0 0 0 0 0.0991 1.5581 0.7815 C 0 0 0 0 0 0 1.1455 2.1658 0.0314 C 0 0 0 0 0 0 2.0997 1.3551 -0.6212 C 0 0 0 0 0 0 1.2698 3.6762 -0.1158 C 0 0 0 0 0 0 -0.9231 2.3557 1.5236 C 0 0 0 0 0 0 -0.6812 3.4095 2.1144 O 0 0 0 0 0 0 -2.3563 1.8038 1.5299 C 0 0 0 0 0 0 -3.4742 2.8385 1.2562 C 0 0 2 0 0 0 -4.8031 2.1575 1.0189 C 0 0 0 0 0 0 -5.5386 1.3537 1.9076 C 0 0 0 0 0 0 -6.7698 0.8253 1.4604 C 0 0 0 0 0 0 -7.2451 1.1055 0.1554 C 0 0 0 0 0 0 -6.5012 1.9235 -0.7253 C 0 0 0 0 0 0 -5.2796 2.4351 -0.2560 C 0 0 0 0 0 0 -4.3735 3.2701 -0.9078 N 0 0 0 0 0 0 -3.3358 3.5522 -0.1139 C 0 0 0 0 0 0 -2.4104 4.3035 -0.4071 O 0 0 0 0 0 0 -7.8610 -0.3445 2.6910 Br 0 0 0 0 0 0 -3.5742 3.7911 2.2971 O 0 0 0 0 0 0 2.7724 -1.0672 -2.2767 H 0 0 0 0 0 0 4.0431 -0.4128 -1.2352 H 0 0 0 0 0 0 3.1767 -1.8711 -0.7542 H 0 0 0 0 0 0 0.9560 -1.7284 0.2982 H 0 0 0 0 0 0 -0.7067 -0.3459 1.4596 H 0 0 0 0 0 0 2.8912 1.8139 -1.1967 H 0 0 0 0 0 0 1.5547 4.1298 0.8340 H 0 0 0 0 0 0 2.0259 3.9467 -0.8528 H 0 0 0 0 0 0 0.3263 4.1167 -0.4395 H 0 0 0 0 0 0 -2.4202 1.0339 0.7615 H 0 0 0 0 0 0 -2.5322 1.3084 2.4837 H 0 0 0 0 0 0 -5.1766 1.1552 2.9056 H 0 0 0 0 0 0 -8.1906 0.6919 -0.1632 H 0 0 0 0 0 0 -6.8663 2.1465 -1.7174 H 0 0 0 0 0 0 -4.5116 3.6516 -1.8296 H 0 0 0 0 0 0 -2.7658 4.2929 2.2791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 23 39 1 0 0 0 M END > ZINC01048553 > 12_S_23_20_13_11 > 19.3547 > 5.31877e-05 > 1 > 12_S_23_20_13_11 > 12_S_23_20_13_11 > ZINC01048553-588 $$$$ ZINC01048667 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.3622 1.2528 -2.2704 C 0 0 0 0 0 0 1.7092 2.4928 -2.0447 O 0 0 0 0 0 0 0.5463 2.4999 -1.3035 C 0 0 0 0 0 0 -0.0537 1.3260 -0.7779 C 0 0 0 0 0 0 -1.2556 1.4031 -0.0496 C 0 0 0 0 0 0 -1.8542 2.6558 0.1631 C 0 0 0 0 0 0 -1.2642 3.8293 -0.3353 C 0 0 0 0 0 0 -0.0628 3.7591 -1.0811 C 0 0 0 0 0 0 0.5557 4.8639 -1.6290 O 0 0 0 0 0 0 -0.0304 6.1402 -1.4188 C 0 0 0 0 0 0 -3.4319 2.7719 0.9965 S 0 0 0 0 0 0 -4.0286 1.4319 1.0850 O 0 0 0 0 0 0 -3.2783 3.6126 2.1905 O 0 0 0 0 0 0 -4.3796 3.6734 -0.1101 N 0 0 1 0 0 0 -4.7940 3.0646 -1.3810 C 0 0 0 0 0 0 -3.7837 3.2490 -2.5087 C 0 0 0 0 0 0 -3.0948 2.1253 -3.0215 C 0 0 0 0 0 0 -2.1324 2.2794 -4.0365 C 0 0 0 0 0 0 -1.8529 3.5559 -4.5571 C 0 0 0 0 0 0 -2.5462 4.6776 -4.0661 C 0 0 0 0 0 0 -3.5094 4.5304 -3.0486 C 0 0 0 0 0 0 -4.3289 5.9420 -2.4802 Cl 0 0 0 0 0 0 -3.3389 0.8879 -2.5288 F 0 0 0 0 0 0 2.6620 0.7829 -1.3327 H 0 0 0 0 0 0 1.7300 0.5664 -2.8353 H 0 0 0 0 0 0 3.2655 1.4247 -2.8554 H 0 0 0 0 0 0 0.3795 0.3501 -0.9320 H 0 0 0 0 0 0 -1.7309 0.5096 0.3290 H 0 0 0 0 0 0 -1.7760 4.7610 -0.1503 H 0 0 0 0 0 0 -0.0764 6.3883 -0.3576 H 0 0 0 0 0 0 0.5790 6.8998 -1.9080 H 0 0 0 0 0 0 -1.0319 6.1963 -1.8472 H 0 0 0 0 0 0 -5.1411 4.1380 0.3806 H 0 0 0 0 0 0 -5.0191 2.0085 -1.2247 H 0 0 0 0 0 0 -5.7333 3.5210 -1.6937 H 0 0 0 0 0 0 -1.6029 1.4140 -4.4075 H 0 0 0 0 0 0 -1.1069 3.6746 -5.3295 H 0 0 0 0 0 0 -2.3341 5.6586 -4.4665 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 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 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 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC01048667 > -11.0949 > 0.000120051 > 1 > 14_R_11_15_33 > 14_R_11_15_33 > ZINC01048667-589 $$$$ ZINC01048668 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.5263 3.7553 1.9528 C 0 0 0 0 0 0 -1.3313 4.1538 1.2971 O 0 0 0 0 0 0 -0.4890 3.1723 0.8239 C 0 0 0 0 0 0 -0.7233 1.7842 0.9624 C 0 0 0 0 0 0 0.1973 0.8487 0.4524 C 0 0 0 0 0 0 1.3782 1.2706 -0.2109 C 0 0 0 0 0 0 1.5996 2.6647 -0.3533 C 0 0 0 0 0 0 0.6770 3.5953 0.1629 C 0 0 0 0 0 0 3.0537 3.3564 -1.1678 S 0 0 0 0 0 0 3.7319 2.3466 -1.9927 O 0 0 0 0 0 0 2.6992 4.6609 -1.7447 O 0 0 0 0 0 0 4.0996 3.6974 0.1436 N 0 0 1 0 0 0 4.7296 2.5653 0.8298 C 0 0 0 0 0 0 4.6351 2.6708 2.3457 C 0 0 0 0 0 0 3.7330 1.8480 3.0594 C 0 0 0 0 0 0 3.6355 1.9462 4.4602 C 0 0 0 0 0 0 4.4392 2.8628 5.1632 C 0 0 0 0 0 0 5.3444 3.6802 4.4609 C 0 0 0 0 0 0 5.4464 3.5871 3.0588 C 0 0 0 0 0 0 6.5799 4.6054 2.2415 Cl 0 0 0 0 0 0 2.9541 0.9516 2.4089 F 0 0 0 0 0 0 2.3129 0.3836 -0.7035 O 0 0 0 0 0 0 2.1496 -1.0023 -0.4432 C 0 0 0 0 0 0 -2.3134 3.1755 2.8518 H 0 0 0 0 0 0 -3.0822 4.6422 2.2570 H 0 0 0 0 0 0 -3.1699 3.1744 1.2907 H 0 0 0 0 0 0 -1.6034 1.4078 1.4609 H 0 0 0 0 0 0 -0.0284 -0.1969 0.5904 H 0 0 0 0 0 0 0.8742 4.6511 0.0480 H 0 0 0 0 0 0 4.8081 4.3370 -0.2114 H 0 0 0 0 0 0 4.2769 1.6301 0.4990 H 0 0 0 0 0 0 5.7744 2.5009 0.5249 H 0 0 0 0 0 0 2.9403 1.3135 4.9924 H 0 0 0 0 0 0 4.3628 2.9379 6.2382 H 0 0 0 0 0 0 5.9650 4.3837 4.9973 H 0 0 0 0 0 0 2.1133 -1.2065 0.6278 H 0 0 0 0 0 0 1.2507 -1.3947 -0.9202 H 0 0 0 0 0 0 3.0016 -1.5451 -0.8524 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 22 1 0 0 0 7 8 1 0 0 0 7 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 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01048668 > 7.36538 > 0.000114788 > 1 > 12_R_9_13_30 > 12_R_9_13_30 > ZINC01048668-590 $$$$ ZINC01050386 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.9183 8.0938 10.6545 C 0 0 0 0 0 0 -3.7731 7.6630 9.7606 C 0 0 0 0 0 0 -2.4206 7.7739 10.2070 C 0 0 0 0 0 0 -1.3892 7.3770 9.3809 C 0 0 0 0 0 0 -1.7132 6.8881 8.1534 N 0 0 0 0 0 0 -3.0512 6.7939 7.7495 C 0 0 0 0 0 0 -4.0560 7.1794 8.5515 N 0 0 0 0 0 0 -3.0843 6.2889 6.5216 N 0 0 0 0 0 0 -1.7707 6.0991 6.2343 C 0 0 0 0 0 0 -0.8940 6.4356 7.1638 N 0 0 0 0 0 0 -1.3606 5.5714 5.0101 N 0 0 0 0 0 0 -2.2360 5.1034 3.9546 C 0 0 0 0 0 0 -1.4674 4.6381 2.7357 C 0 0 0 0 0 0 -0.6650 5.5479 2.0195 C 0 0 0 0 0 0 0.0533 5.1131 0.8902 C 0 0 0 0 0 0 -0.0265 3.7694 0.4748 C 0 0 0 0 0 0 -0.8290 2.8447 1.1893 C 0 0 0 0 0 0 -1.5431 3.2941 2.3181 C 0 0 0 0 0 0 -0.9641 1.5146 0.8560 O 0 0 0 0 0 0 -0.2611 1.0344 -0.2801 C 0 0 0 0 0 0 0.0737 7.4671 9.7920 C 0 0 0 0 0 0 -2.0750 8.4049 11.7809 Cl 0 0 0 0 0 0 -4.8271 9.1507 10.9051 H 0 0 0 0 0 0 -5.8800 7.9429 10.1629 H 0 0 0 0 0 0 -4.9154 7.5170 11.5793 H 0 0 0 0 0 0 -0.3697 5.4266 4.8935 H 0 0 0 0 0 0 -2.9123 5.9095 3.6663 H 0 0 0 0 0 0 -2.8590 4.2957 4.3414 H 0 0 0 0 0 0 -0.6037 6.5791 2.3376 H 0 0 0 0 0 0 0.6669 5.8119 0.3407 H 0 0 0 0 0 0 0.5383 3.4734 -0.3954 H 0 0 0 0 0 0 -2.1537 2.5927 2.8677 H 0 0 0 0 0 0 -0.4723 -0.0267 -0.4115 H 0 0 0 0 0 0 0.8173 1.1429 -0.1566 H 0 0 0 0 0 0 -0.5754 1.5480 -1.1897 H 0 0 0 0 0 0 0.3372 8.5014 10.0120 H 0 0 0 0 0 0 0.2476 6.8717 10.6881 H 0 0 0 0 0 0 0.7522 7.1086 9.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 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 11 1 0 0 0 11 12 1 0 0 0 11 26 1 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 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 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01050386 > -46.1441 > 0.000100084 > 1 > ZINC01050386-591 $$$$ ZINC01051162 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.0053 6.0834 -6.2557 C 0 0 0 0 0 0 1.2343 5.0373 -5.4438 C 0 0 0 0 0 0 2.1122 4.3661 -4.4054 C 0 0 0 0 0 0 2.2246 4.9138 -3.1117 C 0 0 0 0 0 0 3.0433 4.2936 -2.1489 C 0 0 0 0 0 0 3.7540 3.1161 -2.4684 C 0 0 0 0 0 0 3.6525 2.5805 -3.7692 C 0 0 0 0 0 0 2.8331 3.2000 -4.7323 C 0 0 0 0 0 0 4.5343 2.4952 -1.5665 N 0 0 0 0 0 0 4.3702 2.4137 0.1463 S 0 0 0 0 0 0 4.6451 3.7666 0.6507 O 0 0 0 0 0 0 5.1893 1.2598 0.5417 O 0 0 0 0 0 0 2.6422 2.0119 0.3817 C 0 0 0 0 0 0 1.7405 2.9990 0.8211 C 0 0 0 0 0 0 0.3808 2.6694 0.9781 C 0 0 0 0 0 0 -0.0669 1.3629 0.6982 C 0 0 0 0 0 0 0.8360 0.3660 0.2614 C 0 0 0 0 0 0 2.2033 0.7039 0.1041 C 0 0 0 0 0 0 0.3224 -0.8885 0.0095 O 0 0 0 0 0 0 1.2169 -1.9177 -0.3872 C 0 0 0 0 0 0 -2.0257 0.9260 0.9298 Br 0 0 0 0 0 0 2.8445 5.6306 -6.7846 H 0 0 0 0 0 0 1.3600 6.5559 -6.9964 H 0 0 0 0 0 0 2.4021 6.8676 -5.6102 H 0 0 0 0 0 0 0.8201 4.2798 -6.1106 H 0 0 0 0 0 0 0.3826 5.5050 -4.9480 H 0 0 0 0 0 0 1.6905 5.8171 -2.8548 H 0 0 0 0 0 0 3.1294 4.7440 -1.1712 H 0 0 0 0 0 0 4.1947 1.6866 -4.0410 H 0 0 0 0 0 0 2.7624 2.7784 -5.7246 H 0 0 0 0 0 0 5.1834 1.8153 -1.9258 H 0 0 0 0 0 0 2.0947 3.9980 1.0315 H 0 0 0 0 0 0 -0.3249 3.4156 1.3124 H 0 0 0 0 0 0 2.9389 -0.0121 -0.2283 H 0 0 0 0 0 0 0.6596 -2.8444 -0.5237 H 0 0 0 0 0 0 1.7007 -1.6821 -1.3360 H 0 0 0 0 0 0 1.9782 -2.1005 0.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01051162 > -14.0321 > 0.000103676 > 1 > ZINC01051162-592 $$$$ ZINC01051164 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1830 4.0643 0.4601 C 0 0 0 0 0 0 0.5280 2.6042 0.2488 C 0 0 0 0 0 0 1.8541 2.2170 -0.0239 C 0 0 0 0 0 0 2.1726 0.8596 -0.2253 C 0 0 0 0 0 0 1.1686 -0.1413 -0.1561 C 0 0 0 0 0 0 -0.1599 0.2625 0.1284 C 0 0 0 0 0 0 -0.4775 1.6216 0.3275 C 0 0 0 0 0 0 -1.5014 -0.9364 0.2161 S 0 0 0 0 0 0 -1.1367 -2.0374 1.1190 O 0 0 0 0 0 0 -2.7885 -0.2378 0.3564 O 0 0 0 0 0 0 -1.5324 -1.6439 -1.3569 N 0 0 0 0 0 0 -1.4973 -1.0381 -2.5579 C 0 0 0 0 0 0 -0.9825 -1.7463 -3.6646 C 0 0 0 0 0 0 -0.9180 -1.1370 -4.9332 C 0 0 0 0 0 0 -1.3696 0.1859 -5.1037 C 0 0 0 0 0 0 -1.8918 0.8953 -4.0065 C 0 0 0 0 0 0 -1.9613 0.2845 -2.7403 C 0 0 0 0 0 0 -2.5340 2.7944 -4.2466 Br 0 0 0 0 0 0 1.4226 -1.4810 -0.3730 O 0 0 0 0 0 0 2.7703 -1.9013 -0.5251 C 0 0 0 0 0 0 0.2029 4.3068 1.5229 H 0 0 0 0 0 0 0.8921 4.7141 -0.0538 H 0 0 0 0 0 0 -0.8133 4.2869 0.0762 H 0 0 0 0 0 0 2.6359 2.9613 -0.0838 H 0 0 0 0 0 0 3.2010 0.6143 -0.4404 H 0 0 0 0 0 0 -1.4996 1.9013 0.5391 H 0 0 0 0 0 0 -1.2175 -2.5996 -1.3267 H 0 0 0 0 0 0 -0.6271 -2.7606 -3.5501 H 0 0 0 0 0 0 -0.5203 -1.6839 -5.7757 H 0 0 0 0 0 0 -1.3200 0.6590 -6.0737 H 0 0 0 0 0 0 -2.3795 0.8470 -1.9192 H 0 0 0 0 0 0 3.2180 -1.4849 -1.4283 H 0 0 0 0 0 0 3.3753 -1.6273 0.3404 H 0 0 0 0 0 0 2.7988 -2.9872 -0.6149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01051164 > 13.5878 > 8.95847e-05 > 1 > ZINC01051164-593 $$$$ ZINC01051738 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -7.3170 -0.1797 3.1282 C 0 0 0 0 0 0 -7.8221 0.0127 1.7381 C 0 0 0 0 0 0 -7.1949 0.3222 0.5685 C 0 0 0 0 0 0 -8.1927 0.3588 -0.4458 C 0 0 0 0 0 0 -9.3854 0.1050 0.0742 N 0 0 0 0 0 0 -9.1513 -0.1064 1.3906 N 0 0 0 0 0 0 -9.9031 -0.3317 2.0287 H 0 0 0 0 0 0 -8.0651 0.6195 -1.9166 C 0 0 0 0 0 0 -5.4630 0.5993 0.3708 S 0 0 0 0 0 0 -5.3159 2.2246 -0.4490 C 0 0 0 0 0 0 -3.8890 2.7727 -0.5459 C 0 0 0 0 0 0 -3.7028 3.8451 -1.1150 O 0 0 0 0 0 0 -2.9211 2.0176 0.0024 N 0 0 0 0 0 0 -1.5165 2.2315 0.0794 C 0 0 0 0 0 0 -0.8883 3.4696 -0.2040 C 0 0 0 0 0 0 0.5099 3.6009 -0.0921 C 0 0 0 0 0 0 1.2940 2.5026 0.3081 C 0 0 0 0 0 0 0.6775 1.2726 0.5993 C 0 0 0 0 0 0 -0.7198 1.1395 0.4878 C 0 0 0 0 0 0 1.7963 -0.3043 1.1808 Br 0 0 0 0 0 0 -8.0790 0.0722 3.8655 H 0 0 0 0 0 0 -7.0154 -1.2150 3.2867 H 0 0 0 0 0 0 -6.4496 0.4539 3.3143 H 0 0 0 0 0 0 -7.1184 0.2407 -2.3008 H 0 0 0 0 0 0 -8.8647 0.1323 -2.4749 H 0 0 0 0 0 0 -8.1149 1.6871 -2.1279 H 0 0 0 0 0 0 -5.9235 2.9489 0.0943 H 0 0 0 0 0 0 -5.7232 2.1611 -1.4571 H 0 0 0 0 0 0 -3.2703 1.1482 0.3831 H 0 0 0 0 0 0 -1.4556 4.3380 -0.5043 H 0 0 0 0 0 0 0.9796 4.5485 -0.3127 H 0 0 0 0 0 0 2.3663 2.6008 0.3949 H 0 0 0 0 0 0 -1.1695 0.1847 0.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC01051738 > 3.43746 > 7.56375e-05 > 1 > ZINC01051738-594 $$$$ ZINC01051747 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.7109 1.8850 -0.3723 C 0 0 0 0 0 0 1.2088 2.0616 -0.2500 C 0 0 0 0 0 0 0.6245 3.3148 -0.5250 C 0 0 0 0 0 0 -0.7680 3.4889 -0.4141 C 0 0 0 0 0 0 -1.5967 2.4173 -0.0206 C 0 0 0 0 0 0 -1.0074 1.1574 0.2464 C 0 0 0 0 0 0 0.3856 0.9799 0.1352 C 0 0 0 0 0 0 1.0664 -0.5729 0.4695 Cl 0 0 0 0 0 0 -2.9936 2.6741 0.0549 N 0 0 0 0 0 0 -3.9789 1.9559 0.6206 C 0 0 0 0 0 0 -3.8176 0.8908 1.2104 O 0 0 0 0 0 0 -5.3913 2.5397 0.5203 C 0 0 0 0 0 0 -5.5013 4.1521 -0.3303 S 0 0 0 0 0 0 -7.2272 4.4937 -0.4662 C 0 0 0 0 0 0 -7.8970 4.7642 -1.6217 C 0 0 0 0 0 0 -9.2029 4.9544 -1.2215 N 0 0 0 0 0 0 -9.9761 5.1697 -1.8371 H 0 0 0 0 0 0 -9.3814 4.8281 0.1145 N 0 0 0 0 0 0 -8.1757 4.5549 0.5930 C 0 0 0 0 0 0 -7.9871 4.3689 2.0686 C 0 0 0 0 0 0 -7.4532 4.8533 -3.0428 C 0 0 0 0 0 0 3.1338 1.5726 0.5831 H 0 0 0 0 0 0 2.9428 1.1217 -1.1156 H 0 0 0 0 0 0 3.2016 2.8107 -0.6729 H 0 0 0 0 0 0 1.2412 4.1503 -0.8227 H 0 0 0 0 0 0 -1.1928 4.4589 -0.6296 H 0 0 0 0 0 0 -1.6022 0.3039 0.5329 H 0 0 0 0 0 0 -3.3165 3.5479 -0.3379 H 0 0 0 0 0 0 -6.0215 1.8215 -0.0047 H 0 0 0 0 0 0 -5.7908 2.6337 1.5292 H 0 0 0 0 0 0 -6.9978 4.7008 2.3824 H 0 0 0 0 0 0 -8.7212 4.9416 2.6356 H 0 0 0 0 0 0 -8.0970 3.3209 2.3453 H 0 0 0 0 0 0 -7.5155 3.8787 -3.5266 H 0 0 0 0 0 0 -8.0672 5.5559 -3.6060 H 0 0 0 0 0 0 -6.4186 5.1918 -3.1029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01051747 > 2.52199 > 0.000110595 > 1 > ZINC01051747-595 $$$$ ZINC01053768 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.8733 3.7722 1.0141 C 0 0 0 0 0 0 -1.9323 4.6538 0.7222 C 0 0 0 0 0 0 -3.0991 4.1803 0.0754 C 0 0 0 0 0 0 -3.1947 2.8096 -0.2456 C 0 0 0 0 0 0 -2.1334 1.9307 0.0459 C 0 0 0 0 0 0 -0.9547 2.4088 0.6550 C 0 0 0 0 0 0 0.1548 1.4473 0.9813 C 0 0 0 0 0 0 -0.0998 0.4467 1.6510 O 0 0 0 0 0 0 1.3925 1.7040 0.4972 N 0 0 0 0 0 0 1.7577 2.7377 -0.4765 C 0 0 0 0 0 0 3.2631 2.5880 -0.7093 C 0 0 0 0 0 0 3.5611 1.1440 -0.3322 C 0 0 0 0 0 0 2.5347 0.8269 0.7558 C 0 0 0 0 0 0 -4.2152 5.0018 -0.2377 N 0 0 0 0 0 0 -4.2984 6.3392 -0.3269 C 0 0 0 0 0 0 -3.3672 7.1220 -0.1498 O 0 0 0 0 0 0 -5.6357 6.8472 -0.6844 C 0 0 0 0 0 0 -6.0796 8.1337 -0.8558 C 0 0 0 0 0 0 -7.4598 8.0540 -1.1975 C 0 0 0 0 0 0 -7.7368 6.7202 -1.2049 C 0 0 0 0 0 0 -6.6555 5.9601 -0.8990 O 0 0 0 0 0 0 -9.5412 5.9182 -1.6213 Br 0 0 0 0 0 0 -0.0011 4.1482 1.5291 H 0 0 0 0 0 0 -1.8311 5.6869 1.0198 H 0 0 0 0 0 0 -4.0824 2.4162 -0.7194 H 0 0 0 0 0 0 -2.2220 0.8811 -0.1983 H 0 0 0 0 0 0 1.2061 2.5652 -1.4022 H 0 0 0 0 0 0 1.5298 3.7455 -0.1322 H 0 0 0 0 0 0 3.8058 3.2584 -0.0409 H 0 0 0 0 0 0 3.5592 2.8287 -1.7312 H 0 0 0 0 0 0 4.5894 0.9944 -0.0006 H 0 0 0 0 0 0 3.3922 0.4973 -1.1947 H 0 0 0 0 0 0 2.9324 1.0548 1.7458 H 0 0 0 0 0 0 2.2600 -0.2298 0.7429 H 0 0 0 0 0 0 -5.0720 4.5245 -0.4716 H 0 0 0 0 0 0 -5.4700 9.0194 -0.7448 H 0 0 0 0 0 0 -8.1527 8.8553 -1.4084 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 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 2 0 0 0 7 9 1 0 0 0 9 13 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 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 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 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC01053768 > 36.248 > 0.000109286 > 1 > ZINC01053768-596 $$$$ ZINC01054638 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.1492 5.4784 1.3058 C 0 0 0 0 0 0 3.9524 4.7990 -0.0540 C 0 0 0 0 0 0 2.5225 4.7591 -0.4870 C 0 0 0 0 0 0 1.8774 5.5619 -1.3910 C 0 0 0 0 0 0 0.4999 5.2676 -1.5796 C 0 0 0 0 0 0 0.0867 4.2132 -0.8073 C 0 0 0 0 0 0 1.4034 3.5936 0.1762 S 0 0 0 0 0 0 -1.2539 3.6047 -0.6865 C 0 0 0 0 0 0 -2.2249 4.2072 -1.1389 O 0 0 0 0 0 0 -1.3100 2.3792 -0.1340 N 0 0 0 0 0 0 -2.4389 1.5516 0.1197 C 0 0 0 0 0 0 -2.1935 0.1861 0.3724 C 0 0 0 0 0 0 -3.2605 -0.6907 0.6413 C 0 0 0 0 0 0 -4.5828 -0.2110 0.6713 C 0 0 0 0 0 0 -4.8476 1.1601 0.4433 C 0 0 0 0 0 0 -3.7714 2.0302 0.1652 C 0 0 0 0 0 0 -6.1537 1.7245 0.4420 N 0 0 0 0 0 0 -7.2950 1.2364 0.9571 C 0 0 0 0 0 0 -7.3967 0.1729 1.5625 O 0 0 0 0 0 0 -8.5302 2.1069 0.7718 C 0 0 0 0 0 0 2.8019 7.0604 -2.3806 Br 0 0 0 0 0 0 3.8010 6.5116 1.2816 H 0 0 0 0 0 0 3.6017 4.9584 2.0924 H 0 0 0 0 0 0 5.2027 5.4902 1.5862 H 0 0 0 0 0 0 4.3440 3.7823 -0.0094 H 0 0 0 0 0 0 4.5523 5.3145 -0.8050 H 0 0 0 0 0 0 -0.1335 5.8232 -2.2556 H 0 0 0 0 0 0 -0.4159 1.9819 0.1048 H 0 0 0 0 0 0 -1.1871 -0.2061 0.3529 H 0 0 0 0 0 0 -3.0679 -1.7380 0.8228 H 0 0 0 0 0 0 -5.3778 -0.9153 0.8671 H 0 0 0 0 0 0 -3.9838 3.0752 0.0001 H 0 0 0 0 0 0 -6.2243 2.6417 0.0310 H 0 0 0 0 0 0 -8.7205 2.2831 -0.2868 H 0 0 0 0 0 0 -9.4066 1.6165 1.1968 H 0 0 0 0 0 0 -8.4017 3.0659 1.2734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01054638 > -6.39725 > 0.000106734 > 1 > ZINC01054638-597 $$$$ ZINC01054642 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -6.6543 -4.3619 0.0518 C 0 0 0 0 0 0 -5.7145 -3.1525 0.0496 C 0 0 0 0 0 0 -3.9735 -3.6723 0.0178 S 0 0 0 0 0 0 -3.1856 -2.0936 0.0217 C 0 0 0 0 0 0 -3.8227 -0.9165 0.0433 N 0 0 0 0 0 0 -2.9453 0.1588 0.0407 N 0 0 0 0 0 0 -1.6675 -0.2392 0.0172 C 0 0 0 0 0 0 -1.4308 -1.9789 -0.0039 S 0 0 0 0 0 0 -0.5634 0.6437 0.0092 N 0 0 0 0 0 0 -0.5353 1.9833 0.0223 C 0 0 0 0 0 0 -1.5223 2.7152 0.0447 O 0 0 0 0 0 0 0.8340 2.5507 0.0071 C 0 0 0 0 0 0 1.2932 3.8553 0.0132 C 0 0 0 0 0 0 2.7258 3.7786 -0.0094 C 0 0 0 0 0 0 3.8074 4.6895 -0.0167 C 0 0 0 0 0 0 5.1432 4.2293 -0.0418 C 0 0 0 0 0 0 5.4250 2.8466 -0.0600 C 0 0 0 0 0 0 4.3665 1.9173 -0.0532 C 0 0 0 0 0 0 3.0485 2.4009 -0.0282 C 0 0 0 0 0 0 1.8884 1.6603 -0.0180 O 0 0 0 0 0 0 0.4613 5.1046 0.0385 C 0 0 0 0 0 0 -6.5087 -4.9743 -0.8385 H 0 0 0 0 0 0 -6.4818 -4.9921 0.9246 H 0 0 0 0 0 0 -7.6970 -4.0442 0.0709 H 0 0 0 0 0 0 -5.8912 -2.5425 0.9366 H 0 0 0 0 0 0 -5.9180 -2.5249 -0.8191 H 0 0 0 0 0 0 0.3548 0.2287 -0.0090 H 0 0 0 0 0 0 3.6023 5.7491 -0.0029 H 0 0 0 0 0 0 5.9568 4.9424 -0.0470 H 0 0 0 0 0 0 6.4506 2.5032 -0.0791 H 0 0 0 0 0 0 4.5576 0.8557 -0.0668 H 0 0 0 0 0 0 -0.1696 5.1402 0.9274 H 0 0 0 0 0 0 1.0791 6.0025 0.0381 H 0 0 0 0 0 0 -0.1964 5.1579 -0.8298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01054642 > -2.17812 > 9.65286e-05 > 1 > ZINC01054642-598 $$$$ ZINC01059855 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.0052 -1.5783 -1.3369 C 0 0 0 0 0 0 -1.5762 -0.7975 -0.0840 C 0 0 0 0 0 0 -1.6425 -1.6746 1.1763 C 0 0 0 0 0 0 -0.1876 -0.1724 -0.2573 C 0 0 0 0 0 0 0.9144 -1.0293 -0.4812 C 0 0 0 0 0 0 2.2110 -0.5122 -0.6540 C 0 0 0 0 0 0 2.4231 0.8754 -0.5984 C 0 0 0 0 0 0 1.3380 1.7411 -0.3747 C 0 0 0 0 0 0 0.0298 1.2325 -0.2101 C 0 0 0 0 0 0 -0.9916 2.0817 0.0036 N 0 0 0 0 0 0 -1.2820 3.6354 -0.6748 S 0 0 0 0 0 0 -2.7274 3.8423 -0.5175 O 0 0 0 0 0 0 -0.3066 4.5417 -0.0538 O 0 0 0 0 0 0 -0.8840 3.4129 -2.4560 C 0 0 0 0 0 0 -1.1817 4.6794 -3.2387 C 0 0 0 0 0 0 -2.3915 4.8063 -3.9554 C 0 0 0 0 0 0 -2.6603 5.9809 -4.6848 C 0 0 0 0 0 0 -1.7241 7.0319 -4.7016 C 0 0 0 0 0 0 -0.5180 6.9094 -3.9864 C 0 0 0 0 0 0 -0.2459 5.7361 -3.2564 C 0 0 0 0 0 0 -2.0550 8.4683 -5.5972 Cl 0 0 0 0 0 0 -1.3477 -2.4246 -1.5364 H 0 0 0 0 0 0 -3.0171 -1.9699 -1.2274 H 0 0 0 0 0 0 -1.9965 -0.9368 -2.2186 H 0 0 0 0 0 0 -2.3206 -0.0144 0.0493 H 0 0 0 0 0 0 -0.9575 -2.5207 1.1196 H 0 0 0 0 0 0 -1.3834 -1.0993 2.0659 H 0 0 0 0 0 0 -2.6460 -2.0742 1.3255 H 0 0 0 0 0 0 0.7702 -2.0990 -0.5200 H 0 0 0 0 0 0 3.0433 -1.1813 -0.8208 H 0 0 0 0 0 0 3.4192 1.2770 -0.7167 H 0 0 0 0 0 0 1.5294 2.8029 -0.3116 H 0 0 0 0 0 0 -1.8058 1.7001 0.4558 H 0 0 0 0 0 0 0.1683 3.1513 -2.5392 H 0 0 0 0 0 0 -1.4723 2.5763 -2.8259 H 0 0 0 0 0 0 -3.1255 4.0133 -3.9446 H 0 0 0 0 0 0 -3.5876 6.0801 -5.2295 H 0 0 0 0 0 0 0.1961 7.7196 -3.9948 H 0 0 0 0 0 0 0.6788 5.6609 -2.7014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC01059855 > -19.8001 > 9.3573e-05 > 1 > ZINC01059855-599 $$$$ ZINC01062726 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.8666 2.3172 -0.4898 C 0 0 0 0 0 0 -9.4928 1.7272 -0.7664 C 0 0 0 0 0 0 -9.2115 1.2614 -1.8704 O 0 0 0 0 0 0 -8.6830 1.7904 0.3129 O 0 0 0 0 0 0 -7.3995 1.2990 0.2668 C 0 0 0 0 0 0 -6.3340 2.1549 0.6079 C 0 0 0 0 0 0 -5.0062 1.6862 0.5972 C 0 0 0 0 0 0 -4.7253 0.3409 0.2562 C 0 0 0 0 0 0 -5.7941 -0.5155 -0.0834 C 0 0 0 0 0 0 -7.1210 -0.0450 -0.0693 C 0 0 0 0 0 0 -3.4137 -0.2039 0.2030 N 0 0 0 0 0 0 -2.2698 0.2612 0.7358 C 0 0 0 0 0 0 -2.1657 1.2870 1.4051 O 0 0 0 0 0 0 -1.0778 -0.6127 0.4688 C 0 0 0 0 0 0 -1.1510 -1.9848 0.8008 C 0 0 0 0 0 0 -0.0502 -2.8317 0.5911 C 0 0 0 0 0 0 1.1371 -2.3141 0.0484 C 0 0 0 0 0 0 1.2239 -0.9493 -0.2832 C 0 0 0 0 0 0 0.1211 -0.0804 -0.0767 C 0 0 0 0 0 0 0.1525 1.2569 -0.4150 O 0 0 0 0 0 0 1.3956 1.8419 -0.7740 C 0 0 0 0 0 0 -0.1590 -4.5030 0.9996 Cl 0 0 0 0 0 0 -10.7770 3.3701 -0.2244 H 0 0 0 0 0 0 -11.4987 2.2333 -1.3736 H 0 0 0 0 0 0 -11.3456 1.7873 0.3329 H 0 0 0 0 0 0 -6.5335 3.1822 0.8749 H 0 0 0 0 0 0 -4.2207 2.3835 0.8471 H 0 0 0 0 0 0 -5.6105 -1.5450 -0.3538 H 0 0 0 0 0 0 -7.9269 -0.7168 -0.3268 H 0 0 0 0 0 0 -3.3175 -1.0773 -0.2875 H 0 0 0 0 0 0 -2.0497 -2.3937 1.2396 H 0 0 0 0 0 0 1.9831 -2.9659 -0.1134 H 0 0 0 0 0 0 2.1520 -0.5945 -0.7037 H 0 0 0 0 0 0 2.1463 1.6969 0.0041 H 0 0 0 0 0 0 1.7670 1.4404 -1.7175 H 0 0 0 0 0 0 1.2610 2.9156 -0.9045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01062726 > 10.0417 > 8.44813e-05 > 1 > ZINC01062726-600 $$$$ ZINC01064274 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.3389 1.9204 -0.6917 C 0 0 0 0 0 0 -0.0495 1.2136 -0.3263 C 0 0 0 0 0 0 -0.0821 -0.1118 0.1503 C 0 0 0 0 0 0 1.1144 -0.7626 0.5113 C 0 0 0 0 0 0 2.3455 -0.0870 0.3855 C 0 0 0 0 0 0 2.3901 1.2363 -0.1017 C 0 0 0 0 0 0 1.1836 1.8857 -0.4470 C 0 0 0 0 0 0 3.5854 1.8434 -0.2165 N 0 0 0 0 0 0 4.0601 3.1877 -1.1819 S 0 0 0 0 0 0 3.2557 4.3290 -0.7249 O 0 0 0 0 0 0 5.5262 3.2050 -1.0987 O 0 0 0 0 0 0 3.5512 2.6996 -2.8800 C 0 0 0 0 0 0 3.9181 3.7771 -3.8850 C 0 0 0 0 0 0 3.0658 4.8859 -4.0766 C 0 0 0 0 0 0 3.4024 5.8830 -5.0125 C 0 0 0 0 0 0 4.5899 5.7767 -5.7608 C 0 0 0 0 0 0 5.4431 4.6733 -5.5709 C 0 0 0 0 0 0 5.1096 3.6747 -4.6353 C 0 0 0 0 0 0 4.9995 6.9973 -6.9085 Cl 0 0 0 0 0 0 1.0768 -2.1860 1.0297 C 0 0 0 0 0 0 -1.7596 2.4108 0.1866 H 0 0 0 0 0 0 -1.1679 2.6777 -1.4574 H 0 0 0 0 0 0 -2.0753 1.2142 -1.0763 H 0 0 0 0 0 0 -1.0277 -0.6267 0.2476 H 0 0 0 0 0 0 3.2578 -0.5965 0.6605 H 0 0 0 0 0 0 1.1873 2.9101 -0.7895 H 0 0 0 0 0 0 4.3547 1.4291 0.2845 H 0 0 0 0 0 0 4.0428 1.7586 -3.1159 H 0 0 0 0 0 0 2.4773 2.5296 -2.8793 H 0 0 0 0 0 0 2.1573 4.9873 -3.4996 H 0 0 0 0 0 0 2.7527 6.7340 -5.1544 H 0 0 0 0 0 0 6.3567 4.5974 -6.1418 H 0 0 0 0 0 0 5.7807 2.8396 -4.4939 H 0 0 0 0 0 0 1.1707 -2.8908 0.2032 H 0 0 0 0 0 0 1.8912 -2.3679 1.7316 H 0 0 0 0 0 0 0.1384 -2.3874 1.5474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01064274 > -19.7351 > 8.26803e-05 > 1 > ZINC01064274-601 $$$$ ZINC01065007 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.6421 6.2827 -1.6950 C 0 0 0 0 0 0 -8.8763 5.3291 -0.7978 C 0 0 0 0 0 0 -7.5180 5.0491 -1.0566 C 0 0 0 0 0 0 -6.7909 4.1595 -0.2254 C 0 0 0 0 0 0 -7.4472 3.5547 0.8699 C 0 0 0 0 0 0 -8.8048 3.8356 1.1273 C 0 0 0 0 0 0 -9.5189 4.7187 0.2987 C 0 0 0 0 0 0 -11.4635 5.0979 0.6978 Br 0 0 0 0 0 0 -6.6918 2.5992 1.7744 C 0 0 0 0 0 0 -5.4642 3.8398 -0.4178 O 0 0 0 0 0 0 -4.7740 4.4356 -1.5170 C 0 0 0 0 0 0 -3.3251 3.9442 -1.5404 C 0 0 0 0 0 0 -2.5682 4.3492 -2.4201 O 0 0 0 0 0 0 -2.9922 3.0825 -0.5641 N 0 0 0 0 0 0 -1.7634 2.4303 -0.2754 C 0 0 0 0 0 0 -0.5767 2.5836 -1.0233 C 0 0 0 0 0 0 0.5733 1.8789 -0.6294 C 0 0 0 0 0 0 0.6039 1.0559 0.4354 N 0 0 0 0 0 0 -0.5259 0.9080 1.1499 C 0 0 0 0 0 0 -1.7278 1.5686 0.8378 C 0 0 0 0 0 0 -10.0178 7.1267 -1.1157 H 0 0 0 0 0 0 -9.0161 6.6743 -2.4968 H 0 0 0 0 0 0 -10.4935 5.7736 -2.1478 H 0 0 0 0 0 0 -7.0524 5.5307 -1.9025 H 0 0 0 0 0 0 -9.3118 3.3764 1.9629 H 0 0 0 0 0 0 -5.8424 3.1063 2.2327 H 0 0 0 0 0 0 -7.3273 2.2140 2.5722 H 0 0 0 0 0 0 -6.3186 1.7515 1.1992 H 0 0 0 0 0 0 -4.7696 5.5230 -1.4271 H 0 0 0 0 0 0 -5.2468 4.1656 -2.4625 H 0 0 0 0 0 0 -3.7662 2.8841 0.0527 H 0 0 0 0 0 0 -0.5193 3.2246 -1.8901 H 0 0 0 0 0 0 1.4939 1.9793 -1.1852 H 0 0 0 0 0 0 -0.4723 0.2420 1.9984 H 0 0 0 0 0 0 -2.5973 1.4029 1.4557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01065007 > -28.5496 > 0.000149215 > 1 > ZINC01065007-602 $$$$ ZINC01065454 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 8.3887 4.0767 0.8369 C 0 0 0 0 0 0 7.4953 3.9784 -0.3116 N 0 0 0 0 0 0 8.1206 4.3109 -1.5865 C 0 0 0 0 0 0 6.2440 3.4643 -0.2139 C 0 0 0 0 0 0 6.0355 2.3328 0.6074 C 0 0 0 0 0 0 4.7609 1.7485 0.7299 C 0 0 0 0 0 0 3.6584 2.2930 0.0453 C 0 0 0 0 0 0 3.8593 3.4190 -0.7804 C 0 0 0 0 0 0 5.1303 4.0120 -0.9077 C 0 0 0 0 0 0 5.2691 5.6732 -2.0589 Br 0 0 0 0 0 0 2.3417 1.6452 0.1755 C 0 0 0 0 0 0 1.1355 2.1774 0.5076 C 0 0 0 0 0 0 0.9382 3.5684 0.9473 C 0 0 0 0 0 0 1.8271 4.4010 1.1076 O 0 0 0 0 0 0 -0.3181 3.9438 1.1995 N 0 0 0 0 0 0 -1.4191 3.1904 1.1289 C 0 0 0 0 0 0 -2.5032 3.7038 1.3975 O 0 0 0 0 0 0 -1.2677 1.8875 0.7654 N 0 0 0 0 0 0 -0.0621 1.3168 0.4728 C 0 0 0 0 0 0 0.0109 0.1169 0.1819 O 0 0 0 0 0 0 -2.4835 1.0427 0.7083 C 0 0 0 0 0 0 -2.7050 0.2876 2.0072 C 0 0 0 0 0 0 -3.7620 0.4675 2.8127 C 0 0 0 0 0 0 8.9951 3.1752 0.9322 H 0 0 0 0 0 0 9.0609 4.9299 0.7349 H 0 0 0 0 0 0 7.8255 4.2124 1.7615 H 0 0 0 0 0 0 7.5715 3.8806 -2.4253 H 0 0 0 0 0 0 8.1608 5.3924 -1.7227 H 0 0 0 0 0 0 9.1405 3.9269 -1.6321 H 0 0 0 0 0 0 6.8628 1.8883 1.1396 H 0 0 0 0 0 0 4.6360 0.8782 1.3581 H 0 0 0 0 0 0 3.0314 3.8562 -1.3171 H 0 0 0 0 0 0 2.3653 0.6036 -0.1146 H 0 0 0 0 0 0 -0.4514 4.8998 1.4882 H 0 0 0 0 0 0 -3.3750 1.6265 0.4699 H 0 0 0 0 0 0 -2.4235 0.3162 -0.1044 H 0 0 0 0 0 0 -1.9519 -0.4410 2.2760 H 0 0 0 0 0 0 -3.8721 -0.1018 3.7242 H 0 0 0 0 0 0 -4.5326 1.1873 2.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 33 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 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01065454 > -5.25272 > 5.59873e-05 > 1 > ZINC01065454-603 $$$$ ZINC01065753 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.8147 9.1244 -1.6474 C 0 0 0 0 0 0 6.5206 9.0140 -0.8640 C 0 0 0 0 0 0 5.6764 7.8979 -1.0437 C 0 0 0 0 0 0 4.4640 7.7829 -0.3174 C 0 0 0 0 0 0 4.1108 8.8044 0.5923 C 0 0 0 0 0 0 4.9555 9.9193 0.7708 C 0 0 0 0 0 0 6.1560 10.0263 0.0470 C 0 0 0 0 0 0 7.3422 11.6383 0.3283 Br 0 0 0 0 0 0 2.8189 8.7046 1.3815 C 0 0 0 0 0 0 3.5920 6.7229 -0.4417 O 0 0 0 0 0 0 3.9212 5.6747 -1.3539 C 0 0 0 0 0 0 2.8214 4.6098 -1.3311 C 0 0 0 0 0 0 2.9344 3.6069 -2.0308 O 0 0 0 0 0 0 1.7825 4.8559 -0.5171 N 0 0 0 0 0 0 0.6182 4.0789 -0.2605 C 0 0 0 0 0 0 0.2534 2.9159 -0.9783 C 0 0 0 0 0 0 -0.9311 2.2486 -0.6222 C 0 0 0 0 0 0 -1.7072 2.7611 0.4296 C 0 0 0 0 0 0 -1.3727 3.8692 1.1162 N 0 0 0 0 0 0 -0.2382 4.5052 0.7730 C 0 0 0 0 0 0 8.6651 9.1750 -0.9666 H 0 0 0 0 0 0 7.9610 8.2705 -2.3090 H 0 0 0 0 0 0 7.8112 10.0286 -2.2569 H 0 0 0 0 0 0 5.9807 7.1386 -1.7473 H 0 0 0 0 0 0 4.6907 10.7032 1.4648 H 0 0 0 0 0 0 2.8207 7.8033 1.9949 H 0 0 0 0 0 0 2.6828 9.5626 2.0403 H 0 0 0 0 0 0 1.9660 8.6588 0.7040 H 0 0 0 0 0 0 4.8654 5.2036 -1.0768 H 0 0 0 0 0 0 4.0085 6.0603 -2.3708 H 0 0 0 0 0 0 1.8820 5.7196 -0.0005 H 0 0 0 0 0 0 0.8408 2.5224 -1.7925 H 0 0 0 0 0 0 -1.2399 1.3578 -1.1484 H 0 0 0 0 0 0 -2.6224 2.2699 0.7256 H 0 0 0 0 0 0 -0.0049 5.3902 1.3472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC01065753 > -30.3229 > 7.55882e-05 > 1 > ZINC01065753-604 $$$$ ZINC01066008 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.5063 -0.2901 0.3724 C 0 0 0 0 0 0 -3.3218 -1.2527 0.4932 C 0 0 0 0 0 0 -2.1147 -0.5131 0.4416 O 0 0 0 0 0 0 -0.9403 -1.1611 0.5304 C 0 0 0 0 0 0 -0.8277 -2.3806 0.6562 O 0 0 0 0 0 0 0.2205 -0.2787 0.4639 C 0 0 0 0 0 0 1.5544 -0.6395 0.5287 C 0 0 0 0 0 0 2.3620 0.5192 0.4267 C 0 0 0 0 0 0 1.7046 1.6788 0.2931 C 0 0 0 0 0 0 -0.0123 1.4762 0.2778 S 0 0 0 0 0 0 2.7540 3.0438 0.1708 S 0 0 0 0 0 0 4.1111 1.8824 0.3273 C 0 0 0 0 0 0 3.7504 0.5924 0.4453 N 0 0 0 0 0 0 5.4419 2.2661 0.2997 N 0 0 0 0 0 0 6.0640 3.4371 0.0863 C 0 0 0 0 0 0 7.1102 3.5043 -0.8540 C 0 0 0 0 0 0 7.7825 4.7202 -1.0856 C 0 0 0 0 0 0 7.4195 5.8882 -0.3703 C 0 0 0 0 0 0 6.3789 5.8081 0.5756 C 0 0 0 0 0 0 5.7060 4.5939 0.8074 C 0 0 0 0 0 0 8.0211 7.1165 -0.5324 O 0 0 0 0 0 0 9.0720 7.2282 -1.4808 C 0 0 0 0 0 0 -4.4707 0.2584 -0.5691 H 0 0 0 0 0 0 -5.4515 -0.8317 0.4090 H 0 0 0 0 0 0 -4.5049 0.4365 1.1853 H 0 0 0 0 0 0 -3.3445 -1.9820 -0.3180 H 0 0 0 0 0 0 -3.3785 -1.8042 1.4329 H 0 0 0 0 0 0 1.9423 -1.6415 0.6397 H 0 0 0 0 0 0 6.0382 1.4583 0.2066 H 0 0 0 0 0 0 7.4014 2.6273 -1.4133 H 0 0 0 0 0 0 8.5737 4.7290 -1.8186 H 0 0 0 0 0 0 6.0966 6.6895 1.1319 H 0 0 0 0 0 0 4.9201 4.5585 1.5473 H 0 0 0 0 0 0 9.4385 8.2546 -1.4921 H 0 0 0 0 0 0 9.9117 6.5813 -1.2233 H 0 0 0 0 0 0 8.7270 6.9905 -2.4880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01066008 > -14.6452 > 7.28332e-05 > 1 > ZINC01066008-605 $$$$ ZINC01066688 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.8764 0.1882 0.7936 C 0 0 0 0 0 0 1.0068 1.4033 0.6708 C 0 0 0 0 0 0 -0.3133 1.6023 1.1611 C 0 0 0 0 0 0 -0.6291 2.8783 0.7869 C 0 0 0 0 0 0 0.4698 3.3807 0.1153 N 0 0 0 0 0 0 1.4604 2.4644 0.0260 N 0 0 0 0 0 0 0.6542 4.6902 -0.4978 C 0 0 0 0 0 0 0.1555 4.7250 -1.9446 C 0 0 0 0 0 0 -0.4355 5.7179 -2.3678 O 0 0 0 0 0 0 0.4004 3.6325 -2.6823 N 0 0 0 0 0 0 0.0663 3.4775 -3.9892 N 0 0 0 0 0 0 0.1578 2.3131 -4.5349 C 0 0 0 0 0 0 0.4318 1.0484 -3.8277 C 0 0 0 0 0 0 -0.2987 0.6799 -2.6738 C 0 0 0 0 0 0 -0.0289 -0.5357 -2.0166 C 0 0 0 0 0 0 0.9756 -1.3890 -2.5066 C 0 0 0 0 0 0 1.6954 -1.0365 -3.6646 C 0 0 0 0 0 0 1.4196 0.1739 -4.3283 C 0 0 0 0 0 0 3.1278 -2.2775 -4.3626 Br 0 0 0 0 0 0 1.2558 -2.5561 -1.8606 O 0 0 0 0 0 0 -1.8761 3.6699 1.0039 C 0 0 0 0 0 0 2.4814 0.0417 -0.1014 H 0 0 0 0 0 0 2.5537 0.2790 1.6424 H 0 0 0 0 0 0 1.2788 -0.7121 0.9362 H 0 0 0 0 0 0 -0.9323 0.9104 1.7128 H 0 0 0 0 0 0 1.7123 4.9527 -0.4771 H 0 0 0 0 0 0 0.1280 5.4407 0.0919 H 0 0 0 0 0 0 0.8594 2.8505 -2.2277 H 0 0 0 0 0 0 0.0195 2.2519 -5.6151 H 0 0 0 0 0 0 -1.0713 1.3298 -2.2861 H 0 0 0 0 0 0 -0.5855 -0.8062 -1.1310 H 0 0 0 0 0 0 1.9824 0.4317 -5.2136 H 0 0 0 0 0 0 1.9368 -3.0450 -2.3044 H 0 0 0 0 0 0 -2.2649 4.0517 0.0593 H 0 0 0 0 0 0 -2.6525 3.0575 1.4621 H 0 0 0 0 0 0 -1.6867 4.5188 1.6609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01066688 > -3.81115 > 0.000113307 > 1 > ZINC01066688-606 $$$$ ZINC01066690 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6779 -0.3255 1.6134 C 0 0 0 0 0 0 -1.8129 0.8932 1.5066 C 0 0 0 0 0 0 -2.0267 2.1839 2.0640 C 0 0 0 0 0 0 -0.9405 2.9120 1.6674 C 0 0 0 0 0 0 -0.1425 2.0636 0.9230 N 0 0 0 0 0 0 -0.6903 0.8314 0.8110 N 0 0 0 0 0 0 1.1231 2.3431 0.2591 C 0 0 0 0 0 0 0.9125 2.8568 -1.1661 C 0 0 0 0 0 0 1.5384 3.8385 -1.5661 O 0 0 0 0 0 0 0.0329 2.1755 -1.9153 N 0 0 0 0 0 0 -0.2908 2.4794 -3.1939 N 0 0 0 0 0 0 -1.1879 1.7522 -3.7563 C 0 0 0 0 0 0 -1.6258 1.9840 -5.1414 C 0 0 0 0 0 0 -1.0788 3.0247 -5.9299 C 0 0 0 0 0 0 -1.5176 3.2243 -7.2540 C 0 0 0 0 0 0 -2.5060 2.3852 -7.7993 C 0 0 0 0 0 0 -3.0547 1.3479 -7.0215 C 0 0 0 0 0 0 -2.6174 1.1475 -5.6990 C 0 0 0 0 0 0 -4.4742 0.1492 -7.8146 Br 0 0 0 0 0 0 -2.9352 2.5730 -9.0797 O 0 0 0 0 0 0 -0.5863 4.3395 1.9238 C 0 0 0 0 0 0 -2.1202 -1.1643 2.0300 H 0 0 0 0 0 0 -3.5372 -0.1446 2.2588 H 0 0 0 0 0 0 -3.0525 -0.6262 0.6352 H 0 0 0 0 0 0 -2.8559 2.5238 2.6666 H 0 0 0 0 0 0 1.7256 1.4348 0.2311 H 0 0 0 0 0 0 1.6806 3.0782 0.8394 H 0 0 0 0 0 0 -0.4562 1.4018 -1.4798 H 0 0 0 0 0 0 -1.6523 0.9319 -3.2056 H 0 0 0 0 0 0 -0.3180 3.6779 -5.5241 H 0 0 0 0 0 0 -1.0953 4.0207 -7.8497 H 0 0 0 0 0 0 -3.0512 0.3461 -5.1196 H 0 0 0 0 0 0 -3.5990 1.9413 -9.3226 H 0 0 0 0 0 0 -0.3912 4.8663 0.9890 H 0 0 0 0 0 0 -1.3974 4.8570 2.4358 H 0 0 0 0 0 0 0.3050 4.4120 2.5469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01066690 > -6.66448 > 6.78614e-05 > 1 > ZINC01066690-607 $$$$ ZINC01067033 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.4338 -3.9833 1.9123 C 0 0 0 0 0 0 -5.2383 -3.0491 1.8133 C 0 0 0 0 0 0 -5.0499 -2.1659 2.6499 O 0 0 0 0 0 0 -4.4654 -3.3199 0.7394 O 0 0 0 0 0 0 -3.3409 -2.5749 0.4740 C 0 0 0 0 0 0 -2.1011 -3.2345 0.3570 C 0 0 0 0 0 0 -0.9306 -2.5065 0.0657 C 0 0 0 0 0 0 -0.9817 -1.1066 -0.1093 C 0 0 0 0 0 0 -2.2312 -0.4486 -0.0244 C 0 0 0 0 0 0 -3.4015 -1.1782 0.2638 C 0 0 0 0 0 0 0.2758 -0.3477 -0.4232 C 0 0 0 0 0 0 1.1711 -0.8695 -1.0838 O 0 0 0 0 0 0 0.3503 0.8654 0.1496 N 0 0 0 0 0 0 1.3756 1.8459 0.0502 C 0 0 0 0 0 0 1.4035 2.8572 1.0318 C 0 0 0 0 0 0 2.3787 3.8720 0.9893 C 0 0 0 0 0 0 3.3452 3.9013 -0.0465 C 0 0 0 0 0 0 3.3075 2.8941 -1.0363 C 0 0 0 0 0 0 2.3326 1.8787 -0.9916 C 0 0 0 0 0 0 4.4574 2.8972 -2.3256 Cl 0 0 0 0 0 0 4.3267 4.8649 -0.1512 O 0 0 0 0 0 0 4.3968 5.8729 0.8458 C 0 0 0 0 0 0 -6.0977 -5.0141 2.0192 H 0 0 0 0 0 0 -7.0449 -3.7247 2.7768 H 0 0 0 0 0 0 -7.0479 -3.9056 1.0156 H 0 0 0 0 0 0 -2.0461 -4.3050 0.4916 H 0 0 0 0 0 0 0.0145 -3.0250 -0.0225 H 0 0 0 0 0 0 -2.3088 0.6157 -0.1930 H 0 0 0 0 0 0 -4.3497 -0.6638 0.3265 H 0 0 0 0 0 0 -0.4142 1.0753 0.7704 H 0 0 0 0 0 0 0.6808 2.8623 1.8351 H 0 0 0 0 0 0 2.3631 4.6201 1.7663 H 0 0 0 0 0 0 2.3385 1.1382 -1.7772 H 0 0 0 0 0 0 3.4882 6.4760 0.8681 H 0 0 0 0 0 0 4.5739 5.4458 1.8338 H 0 0 0 0 0 0 5.2289 6.5406 0.6225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01067033 > 16.8395 > 8.23516e-05 > 1 > ZINC01067033-608 $$$$ ZINC01067451 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.8888 3.3442 -0.4340 C 0 0 0 0 0 0 -0.2448 1.9687 -0.2532 C 0 0 0 0 0 0 -1.2283 0.9790 -0.5168 O 0 0 0 0 0 0 -0.8715 -0.3492 -0.4206 C 0 0 0 0 0 0 0.4268 -0.7940 -0.0596 C 0 0 0 0 0 0 0.7132 -2.1712 0.0206 C 0 0 0 0 0 0 -0.2943 -3.1108 -0.2601 C 0 0 0 0 0 0 -1.5849 -2.6862 -0.6244 C 0 0 0 0 0 0 -1.8735 -1.3073 -0.7026 C 0 0 0 0 0 0 -3.2665 -0.8506 -1.0921 C 0 0 0 0 0 0 0.0738 -4.8595 -0.1272 S 0 0 0 0 0 0 -1.0521 -5.6547 -0.6385 O 0 0 0 0 0 0 1.4530 -5.0996 -0.5734 O 0 0 0 0 0 0 0.1190 -5.1358 1.5744 N 0 0 0 0 0 0 -0.7662 -4.7858 2.5238 C 0 0 0 0 0 0 -0.3089 -4.5974 3.8454 C 0 0 0 0 0 0 -1.2086 -4.2241 4.8629 C 0 0 0 0 0 0 -2.5726 -4.0437 4.5673 C 0 0 0 0 0 0 -3.0375 -4.2423 3.2543 C 0 0 0 0 0 0 -2.1389 -4.6155 2.2363 C 0 0 0 0 0 0 -3.6723 -3.5847 5.8131 Cl 0 0 0 0 0 0 -1.2641 3.4681 -1.4500 H 0 0 0 0 0 0 -1.7270 3.4750 0.2508 H 0 0 0 0 0 0 -0.1703 4.1409 -0.2418 H 0 0 0 0 0 0 0.1308 1.8711 0.7666 H 0 0 0 0 0 0 0.5956 1.8642 -0.9412 H 0 0 0 0 0 0 1.2221 -0.0991 0.1614 H 0 0 0 0 0 0 1.6997 -2.5150 0.2947 H 0 0 0 0 0 0 -2.3430 -3.4249 -0.8403 H 0 0 0 0 0 0 -3.2227 -0.2383 -1.9933 H 0 0 0 0 0 0 -3.9296 -1.6940 -1.2851 H 0 0 0 0 0 0 -3.7020 -0.2495 -0.2934 H 0 0 0 0 0 0 1.0293 -5.4289 1.8881 H 0 0 0 0 0 0 0.7344 -4.7297 4.0921 H 0 0 0 0 0 0 -0.8544 -4.0757 5.8723 H 0 0 0 0 0 0 -4.0859 -4.1136 3.0292 H 0 0 0 0 0 0 -2.5229 -4.7812 1.2408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 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 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01067451 > -16.7326 > 0.00010328 > 1 > ZINC01067451-609 $$$$ ZINC01067612 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 9.2864 -1.5738 6.2832 C 0 0 0 0 0 0 8.9157 -2.2138 4.9578 C 0 0 0 0 0 0 8.6290 -1.4010 3.8409 C 0 0 0 0 0 0 8.2851 -1.9784 2.6003 C 0 0 0 0 0 0 8.2232 -3.3908 2.4671 C 0 0 0 0 0 0 8.5122 -4.1973 3.5903 C 0 0 0 0 0 0 8.8553 -3.6187 4.8275 C 0 0 0 0 0 0 9.1965 -4.6490 6.1708 Cl 0 0 0 0 0 0 7.8660 -4.0679 1.1533 C 0 0 0 0 0 0 7.9047 -0.8602 1.2332 S 0 0 0 0 0 0 8.6092 -1.3005 0.0221 O 0 0 0 0 0 0 8.0250 0.5264 1.7062 O 0 0 0 0 0 0 6.2392 -1.1381 0.9620 N 0 0 1 0 0 0 5.2836 -0.6902 1.9684 C 0 0 0 0 0 0 3.8580 -0.8030 1.4685 C 0 0 0 0 0 0 3.3473 -2.0699 1.0813 C 0 0 0 0 0 0 2.0214 -2.2012 0.6086 C 0 0 0 0 0 0 1.2354 -1.0405 0.5365 C 0 0 0 0 0 0 1.7286 0.1923 0.9106 C 0 0 0 0 0 0 3.0412 0.3504 1.3830 C 0 0 0 0 0 0 0.7689 1.1363 0.7416 O 0 0 0 0 0 0 -0.3549 0.4562 0.2436 C 0 0 0 0 0 0 -0.0495 -0.9095 0.1209 O 0 0 0 0 0 0 10.2802 -1.8969 6.5949 H 0 0 0 0 0 0 9.2909 -0.4855 6.2174 H 0 0 0 0 0 0 8.5743 -1.8630 7.0568 H 0 0 0 0 0 0 8.6728 -0.3252 3.9286 H 0 0 0 0 0 0 8.4750 -5.2741 3.5117 H 0 0 0 0 0 0 8.6237 -3.8608 0.3971 H 0 0 0 0 0 0 7.8036 -5.1503 1.2667 H 0 0 0 0 0 0 6.9020 -3.7228 0.7810 H 0 0 0 0 0 0 5.9801 -0.8384 0.0241 H 0 0 0 0 0 0 5.5005 0.3453 2.2372 H 0 0 0 0 0 0 5.4020 -1.2848 2.8751 H 0 0 0 0 0 0 3.9782 -2.9450 1.1453 H 0 0 0 0 0 0 1.6225 -3.1595 0.3108 H 0 0 0 0 0 0 3.4048 1.3269 1.6672 H 0 0 0 0 0 0 -0.6236 0.8600 -0.7333 H 0 0 0 0 0 0 -1.1934 0.5835 0.9293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 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 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01067612 > 6.77871 > 0.000149961 > 1 > 13_R_10_14_32 > 13_R_10_14_32 > ZINC01067612-610 $$$$ ZINC01068565 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.4397 2.6393 0.0785 C 0 0 0 0 0 0 -0.9431 2.7737 0.0898 C 0 0 0 0 0 0 0.0623 1.8584 0.5115 C 0 0 0 0 0 0 1.2650 2.4868 0.3197 C 0 0 0 0 0 0 0.9493 3.7173 -0.2431 N 0 0 0 0 0 0 -0.3939 3.8973 -0.3472 N 0 0 0 0 0 0 1.8497 4.8071 -0.6334 C 0 0 1 0 0 0 2.8117 4.3605 -0.8860 H 0 0 0 0 0 0 1.3723 5.5594 -1.8906 C 0 0 0 0 0 0 2.0929 5.7832 0.5282 C 0 0 0 0 0 0 3.2308 6.2107 0.7188 O 0 0 0 0 0 0 1.0138 6.0967 1.2670 N 0 0 0 0 0 0 0.8817 6.9062 2.4170 C 0 0 0 0 0 0 1.8213 7.9141 2.7362 C 0 0 0 0 0 0 1.6311 8.7039 3.8839 C 0 0 0 0 0 0 0.4989 8.4765 4.6811 C 0 0 0 0 0 0 -0.3936 7.4664 4.2861 C 0 0 0 0 0 0 -0.2105 6.7086 3.1841 N 0 0 0 0 0 0 0.2113 9.4148 6.1001 Cl 0 0 0 0 0 0 2.6762 2.0640 0.6027 C 0 0 0 0 0 0 -0.1597 0.5050 1.0508 N 0 3 0 0 0 0 0.8119 -0.2282 1.1957 O 0 0 0 0 0 0 -1.3080 0.1735 1.3221 O 0 5 0 0 0 0 -2.8292 2.5361 1.0913 H 0 0 0 0 0 0 -2.9195 3.5081 -0.3732 H 0 0 0 0 0 0 -2.7488 1.7607 -0.4875 H 0 0 0 0 0 0 2.1069 6.3020 -2.2039 H 0 0 0 0 0 0 1.2224 4.8707 -2.7220 H 0 0 0 0 0 0 0.4298 6.0806 -1.7183 H 0 0 0 0 0 0 0.1757 5.5964 0.9965 H 0 0 0 0 0 0 2.6877 8.0981 2.1186 H 0 0 0 0 0 0 2.3415 9.4742 4.1452 H 0 0 0 0 0 0 -1.2806 7.2601 4.8668 H 0 0 0 0 0 0 3.3156 2.9149 0.8370 H 0 0 0 0 0 0 2.7257 1.3953 1.4615 H 0 0 0 0 0 0 3.1023 1.5427 -0.2543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01068565 > 7_S_5_10_9_8 > -18.0502 > 0.000101678 > 1 > 7_S_5_10_9_8 > 7_S_5_10_9_8 > ZINC01068565-611 $$$$ ZINC01069302 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.7917 -5.4894 0.4083 C 0 0 0 0 0 0 1.2837 -5.3796 0.1143 C 0 0 1 0 0 0 1.1722 -4.7819 -0.7854 H 0 0 0 0 0 0 0.5970 -6.6877 -0.2905 C 0 0 0 0 0 0 1.2766 -7.9295 -0.2931 C 0 0 0 0 0 0 0.6014 -9.1104 -0.6581 C 0 0 0 0 0 0 -0.7551 -9.0632 -1.0292 C 0 0 0 0 0 0 -1.4364 -7.8323 -1.0391 C 0 0 0 0 0 0 -0.7622 -6.6515 -0.6747 C 0 0 0 0 0 0 0.5877 -4.7030 1.2172 N 0 0 0 0 0 0 0.2755 -3.3855 1.3665 C 0 0 0 0 0 0 -0.3884 -3.1417 2.5042 N 0 0 0 0 0 0 -0.4633 -4.3326 3.1759 N 0 0 0 0 0 0 0.1422 -5.2177 2.3888 C 0 0 0 0 0 0 0.3472 -6.9477 2.9005 S 0 0 0 0 0 0 0.5837 -2.2597 0.4564 C 0 0 0 0 0 0 0.1149 -0.9168 0.5819 C 0 0 0 0 0 0 0.6538 -0.2352 -0.4736 C 0 0 0 0 0 0 1.3974 -1.1615 -1.1663 N 0 0 0 0 0 0 1.3633 -2.3890 -0.6136 N 0 0 0 0 0 0 1.9262 -0.9640 -2.0057 H 0 0 0 0 0 0 0.5464 1.2024 -0.9044 C 0 0 0 0 0 0 1.9406 1.8557 -0.9188 C 0 0 0 0 0 0 -0.0667 1.2876 -2.3143 C 0 0 0 0 0 0 -0.3513 1.9974 0.0633 C 0 0 0 0 0 0 2.9926 -6.1257 1.2706 H 0 0 0 0 0 0 3.3330 -5.8912 -0.4485 H 0 0 0 0 0 0 3.2148 -4.5067 0.6204 H 0 0 0 0 0 0 2.3165 -8.0015 -0.0114 H 0 0 0 0 0 0 1.1257 -10.0554 -0.6535 H 0 0 0 0 0 0 -1.2721 -9.9701 -1.3086 H 0 0 0 0 0 0 -2.4775 -7.7932 -1.3263 H 0 0 0 0 0 0 -1.2973 -5.7121 -0.6855 H 0 0 0 0 0 0 0.3559 -7.4383 1.6548 H 0 0 0 0 0 0 -0.5297 -0.5277 1.3560 H 0 0 0 0 0 0 2.6140 1.3603 -1.6185 H 0 0 0 0 0 0 1.8873 2.9060 -1.2075 H 0 0 0 0 0 0 2.4052 1.8103 0.0672 H 0 0 0 0 0 0 -1.0570 0.8307 -2.3398 H 0 0 0 0 0 0 -0.1751 2.3223 -2.6415 H 0 0 0 0 0 0 0.5469 0.7753 -3.0555 H 0 0 0 0 0 0 0.0469 1.9820 1.0788 H 0 0 0 0 0 0 -0.4389 3.0423 -0.2360 H 0 0 0 0 0 0 -1.3600 1.5839 0.1010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 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 14 15 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01069302 > 2_S_10_4_1_3 > 18.2654 > 8.81255e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC01069302-612 $$$$ ZINC01069304 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1939 3.6578 -0.5574 C 0 0 0 0 0 0 -1.3630 2.3040 0.1591 C 0 0 2 0 0 0 -2.1144 1.8224 -0.4584 H 0 0 0 0 0 0 -1.9475 2.4588 1.5614 C 0 0 0 0 0 0 -1.2438 3.1536 2.5704 C 0 0 0 0 0 0 -1.7916 3.2881 3.8608 C 0 0 0 0 0 0 -3.0501 2.7305 4.1540 C 0 0 0 0 0 0 -3.7605 2.0405 3.1540 C 0 0 0 0 0 0 -3.2118 1.9076 1.8639 C 0 0 0 0 0 0 -0.1809 1.4233 0.1606 N 0 0 0 0 0 0 -0.1380 0.0602 0.0851 C 0 0 0 0 0 0 1.1097 -0.4220 0.1704 N 0 0 0 0 0 0 1.9366 0.6529 0.3230 N 0 0 0 0 0 0 1.1353 1.7130 0.3282 C 0 0 0 0 0 0 1.8473 3.3654 0.5482 S 0 0 0 0 0 0 -1.2537 -0.9042 -0.0688 C 0 0 0 0 0 0 -1.1446 -2.3282 -0.0260 C 0 0 0 0 0 0 -2.4128 -2.8061 -0.2039 C 0 0 0 0 0 0 -3.2061 -1.6927 -0.3452 N 0 0 0 0 0 0 -2.5171 -0.5388 -0.2667 N 0 0 0 0 0 0 -4.2063 -1.7137 -0.4931 H 0 0 0 0 0 0 -2.9643 -4.2050 -0.2548 C 0 0 0 0 0 0 -4.0012 -4.4053 0.8657 C 0 0 0 0 0 0 -3.6358 -4.4596 -1.6168 C 0 0 0 0 0 0 -1.8408 -5.2426 -0.0667 C 0 0 0 0 0 0 -0.6303 4.3823 0.0269 H 0 0 0 0 0 0 -0.7075 3.5388 -1.5258 H 0 0 0 0 0 0 -2.1698 4.1099 -0.7375 H 0 0 0 0 0 0 -0.2802 3.5920 2.3650 H 0 0 0 0 0 0 -1.2449 3.8197 4.6261 H 0 0 0 0 0 0 -3.4699 2.8323 5.1442 H 0 0 0 0 0 0 -4.7265 1.6109 3.3759 H 0 0 0 0 0 0 -3.7675 1.3730 1.1071 H 0 0 0 0 0 0 3.1025 2.9214 0.6582 H 0 0 0 0 0 0 -0.2416 -2.9015 0.1212 H 0 0 0 0 0 0 -4.8455 -3.7232 0.7643 H 0 0 0 0 0 0 -4.4010 -5.4199 0.8644 H 0 0 0 0 0 0 -3.5573 -4.2293 1.8467 H 0 0 0 0 0 0 -2.9271 -4.3234 -2.4350 H 0 0 0 0 0 0 -4.0255 -5.4758 -1.6870 H 0 0 0 0 0 0 -4.4693 -3.7792 -1.7921 H 0 0 0 0 0 0 -1.3393 -5.1160 0.8937 H 0 0 0 0 0 0 -2.2253 -6.2624 -0.1012 H 0 0 0 0 0 0 -1.0827 -5.1538 -0.8460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 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 14 15 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 35 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01069304 > 2_R_10_4_1_3 > 19.4723 > 9.83835e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC01069304-613 $$$$ ZINC01069691 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.5451 -6.9879 0.6656 C 0 0 0 0 0 0 6.3214 -5.5917 0.1159 C 0 0 0 0 0 0 6.2490 -4.4890 0.9928 C 0 0 0 0 0 0 6.0402 -3.1752 0.4977 C 0 0 0 0 0 0 5.9054 -2.9987 -0.9041 C 0 0 0 0 0 0 5.9754 -4.1005 -1.7780 C 0 0 0 0 0 0 6.1828 -5.3929 -1.2728 C 0 0 0 0 0 0 6.2766 -6.9551 -2.5512 Br 0 0 0 0 0 0 5.6475 -1.3793 -1.6525 S 0 0 0 0 0 0 5.8069 -1.4953 -3.1090 O 0 0 0 0 0 0 6.4041 -0.3633 -0.9072 O 0 0 0 0 0 0 3.9828 -1.0759 -1.3846 N 0 0 1 0 0 0 3.5216 -0.7432 -0.0419 C 0 0 0 0 0 0 2.2217 0.0318 -0.0892 C 0 0 0 0 0 0 1.0187 -0.6320 -0.4073 C 0 0 0 0 0 0 -0.1915 0.0865 -0.4656 C 0 0 0 0 0 0 -0.2012 1.4715 -0.2103 C 0 0 0 0 0 0 0.9999 2.1384 0.1002 C 0 0 0 0 0 0 2.2104 1.4204 0.1586 C 0 0 0 0 0 0 5.9434 -2.0749 1.3241 O 0 0 0 0 0 0 6.2879 -2.2141 2.6948 C 0 0 0 0 0 0 5.7119 -7.6384 0.3972 H 0 0 0 0 0 0 7.4585 -7.4157 0.2509 H 0 0 0 0 0 0 6.6362 -6.9859 1.7519 H 0 0 0 0 0 0 6.3506 -4.6749 2.0508 H 0 0 0 0 0 0 5.8704 -3.9539 -2.8426 H 0 0 0 0 0 0 3.6183 -0.4326 -2.0845 H 0 0 0 0 0 0 4.2783 -0.1484 0.4727 H 0 0 0 0 0 0 3.3908 -1.6576 0.5373 H 0 0 0 0 0 0 1.0243 -1.6933 -0.6111 H 0 0 0 0 0 0 -1.1120 -0.4243 -0.7092 H 0 0 0 0 0 0 -1.1291 2.0232 -0.2565 H 0 0 0 0 0 0 0.9933 3.2020 0.2910 H 0 0 0 0 0 0 3.1291 1.9404 0.3910 H 0 0 0 0 0 0 5.5776 -2.8525 3.2214 H 0 0 0 0 0 0 7.2960 -2.6130 2.8171 H 0 0 0 0 0 0 6.2630 -1.2338 3.1707 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 20 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 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01069691 > -8.39785 > 9.78331e-05 > 1 > 12_R_9_13_27 > 12_R_9_13_27 > ZINC01069691-614 $$$$ ZINC01070462 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.6023 5.7147 -1.7159 C 0 0 0 0 0 0 -3.1121 5.2806 -0.3221 C 0 0 0 0 0 0 -4.2981 5.1944 0.6562 C 0 0 0 0 0 0 -2.1256 6.3436 0.2002 C 0 0 0 0 0 0 -2.4303 3.9274 -0.4191 C 0 0 0 0 0 0 -1.0831 3.5777 -0.1010 C 0 0 0 0 0 0 -0.9977 2.2411 -0.3684 C 0 0 0 0 0 0 -2.2377 1.8613 -0.8276 N 0 0 0 0 0 0 -2.4907 0.9233 -1.1096 H 0 0 0 0 0 0 -3.1206 2.8776 -0.8519 N 0 0 0 0 0 0 0.1298 1.3152 -0.2452 C 0 0 0 0 0 0 1.4046 1.7305 -0.2286 N 0 0 0 0 0 0 2.1964 0.5986 -0.0733 N 0 0 0 0 0 0 1.3494 -0.4270 0.0112 C 0 0 0 0 0 0 0.0750 -0.0219 -0.0870 N 0 0 0 0 0 0 -1.0746 -0.8344 -0.0173 C 0 0 0 0 0 0 -1.8988 -0.7950 1.1255 C 0 0 0 0 0 0 -3.0664 -1.5802 1.1810 C 0 0 0 0 0 0 -3.4207 -2.4167 0.0929 C 0 0 0 0 0 0 -2.5853 -2.4496 -1.0415 C 0 0 0 0 0 0 -1.4188 -1.6645 -1.1026 C 0 0 0 0 0 0 -4.5424 -3.2141 0.0607 O 0 0 0 0 0 0 -5.4169 -3.1886 1.1797 C 0 0 0 0 0 0 1.8589 -2.1486 0.2445 S 0 0 0 0 0 0 -4.3262 5.0052 -2.1187 H 0 0 0 0 0 0 -4.0834 6.6923 -1.6862 H 0 0 0 0 0 0 -2.7751 5.7705 -2.4241 H 0 0 0 0 0 0 -3.9694 4.8782 1.6465 H 0 0 0 0 0 0 -4.8018 6.1552 0.7621 H 0 0 0 0 0 0 -5.0400 4.4715 0.3145 H 0 0 0 0 0 0 -1.2657 6.4478 -0.4625 H 0 0 0 0 0 0 -2.5989 7.3228 0.2757 H 0 0 0 0 0 0 -1.7503 6.0857 1.1912 H 0 0 0 0 0 0 -0.2868 4.2070 0.2668 H 0 0 0 0 0 0 -1.6443 -0.1583 1.9613 H 0 0 0 0 0 0 -3.6749 -1.5217 2.0705 H 0 0 0 0 0 0 -2.8467 -3.0872 -1.8738 H 0 0 0 0 0 0 -0.7929 -1.7053 -1.9831 H 0 0 0 0 0 0 -5.8260 -2.1907 1.3437 H 0 0 0 0 0 0 -6.2546 -3.8614 0.9967 H 0 0 0 0 0 0 -4.9143 -3.5278 2.0864 H 0 0 0 0 0 0 3.1648 -1.8697 0.2886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 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 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01070462 > 6.23296 > 6.95396e-05 > 1 > ZINC01070462-615 $$$$ ZINC01070462 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.7647 5.6289 -1.7413 C 0 0 0 0 0 0 -3.0070 5.5024 -0.4069 C 0 0 0 0 0 0 -3.9833 5.7605 0.7555 C 0 0 0 0 0 0 -1.9101 6.5838 -0.3679 C 0 0 0 0 0 0 -2.4067 4.1283 -0.2819 C 0 0 0 0 0 0 -1.1138 3.7036 -0.1473 C 0 0 0 0 0 0 -1.1838 2.2797 -0.0798 C 0 0 0 0 0 0 -2.4425 1.8592 -0.1657 N 0 0 0 0 0 0 -4.1782 2.9625 -0.3767 H 0 0 0 0 0 0 -3.1709 2.9844 -0.2884 N 0 0 0 0 0 0 -0.0501 1.3445 0.0642 C 0 0 0 0 0 0 1.2195 1.7753 0.1584 N 0 0 0 0 0 0 2.0244 0.6493 0.2817 N 0 0 0 0 0 0 1.1918 -0.3911 0.2537 C 0 0 0 0 0 0 -0.0829 -0.0032 0.1220 N 0 0 0 0 0 0 -1.2058 -0.8532 0.0588 C 0 0 0 0 0 0 -1.8742 -1.2282 1.2414 C 0 0 0 0 0 0 -2.9906 -2.0846 1.1800 C 0 0 0 0 0 0 -3.4497 -2.5766 -0.0679 C 0 0 0 0 0 0 -2.7709 -2.1943 -1.2424 C 0 0 0 0 0 0 -1.6546 -1.3383 -1.1855 C 0 0 0 0 0 0 -4.5307 -3.4164 -0.2201 O 0 0 0 0 0 0 -5.2354 -3.8193 0.9449 C 0 0 0 0 0 0 1.7233 -2.1178 0.3800 S 0 0 0 0 0 0 -4.5835 4.9125 -1.8126 H 0 0 0 0 0 0 -4.1922 6.6244 -1.8661 H 0 0 0 0 0 0 -3.1007 5.4489 -2.5880 H 0 0 0 0 0 0 -3.4777 5.6760 1.7185 H 0 0 0 0 0 0 -4.4167 6.7597 0.6996 H 0 0 0 0 0 0 -4.8085 5.0482 0.7581 H 0 0 0 0 0 0 -1.1964 6.4559 -1.1829 H 0 0 0 0 0 0 -2.3303 7.5860 -0.4575 H 0 0 0 0 0 0 -1.3494 6.5481 0.5671 H 0 0 0 0 0 0 -0.2217 4.3099 -0.1023 H 0 0 0 0 0 0 -1.5355 -0.8561 2.1972 H 0 0 0 0 0 0 -3.4781 -2.3470 2.1058 H 0 0 0 0 0 0 -3.1141 -2.5620 -2.1981 H 0 0 0 0 0 0 -1.1496 -1.0531 -2.0966 H 0 0 0 0 0 0 -5.6652 -2.9632 1.4667 H 0 0 0 0 0 0 -6.0564 -4.4767 0.6592 H 0 0 0 0 0 0 -4.5914 -4.3743 1.6284 H 0 0 0 0 0 0 3.0227 -1.8222 0.4706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 34 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 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 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01070462 > 24.5892 > 0.000155717 > 1 > ZINC01070462-616 $$$$ ZINC01070960 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.1586 -0.5107 4.4224 C 0 0 0 0 0 0 -7.9650 0.9850 4.2625 C 0 0 0 0 0 0 -7.2254 1.4910 3.1729 C 0 0 0 0 0 0 -7.0323 2.8804 3.0152 C 0 0 0 0 0 0 -7.6062 3.7674 3.9575 C 0 0 0 0 0 0 -8.3443 3.2636 5.0453 C 0 0 0 0 0 0 -8.5236 1.8775 5.2017 C 0 0 0 0 0 0 -9.5884 1.1864 6.7744 Br 0 0 0 0 0 0 -6.2855 3.3047 1.8842 N 0 0 0 0 0 0 -5.7080 4.4914 1.6265 C 0 0 0 0 0 0 -5.7307 5.4662 2.3753 O 0 0 0 0 0 0 -4.9611 4.5864 0.2956 C 0 0 0 0 0 0 -3.9063 3.5870 0.2054 N 0 0 0 0 0 0 -2.5897 3.6711 0.6276 C 0 0 0 0 0 0 -1.9984 2.4749 0.3316 C 0 0 0 0 0 0 -3.0420 1.7097 -0.2637 C 0 0 0 0 0 0 -4.1902 2.3776 -0.3307 N 0 0 0 0 0 0 -2.8508 0.3210 -0.7328 N 0 3 0 0 0 0 -3.8243 -0.2806 -1.1767 O 0 0 0 0 0 0 -1.7255 -0.1620 -0.6440 O 0 5 0 0 0 0 -2.0259 4.8916 1.2785 C 0 0 0 0 0 0 -7.7414 -0.8462 5.3723 H 0 0 0 0 0 0 -9.2207 -0.7575 4.4096 H 0 0 0 0 0 0 -7.6715 -1.0683 3.6223 H 0 0 0 0 0 0 -6.8001 0.8031 2.4562 H 0 0 0 0 0 0 -7.5010 4.8379 3.8660 H 0 0 0 0 0 0 -8.7783 3.9431 5.7635 H 0 0 0 0 0 0 -6.0886 2.5973 1.1881 H 0 0 0 0 0 0 -4.5267 5.5801 0.1830 H 0 0 0 0 0 0 -5.6621 4.4524 -0.5293 H 0 0 0 0 0 0 -0.9777 2.1722 0.5119 H 0 0 0 0 0 0 -1.0097 4.7135 1.6303 H 0 0 0 0 0 0 -1.9967 5.7273 0.5792 H 0 0 0 0 0 0 -2.6282 5.1897 2.1376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01070960 > 25.5853 > 0.000146333 > 1 > ZINC01070960-617 $$$$ ZINC01071697 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.8160 11.1868 -6.9856 C 0 0 0 0 0 0 -2.9755 9.9060 -7.0171 C 0 0 0 0 0 0 -2.7074 9.3693 -5.6246 C 0 0 0 0 0 0 -3.5997 8.4525 -5.0342 C 0 0 0 0 0 0 -3.3553 7.9550 -3.7397 C 0 0 0 0 0 0 -2.2080 8.3679 -3.0199 C 0 0 0 0 0 0 -1.3251 9.2954 -3.6133 C 0 0 0 0 0 0 -1.5706 9.7919 -4.9078 C 0 0 0 0 0 0 -1.8936 7.9263 -1.7062 N 0 0 0 0 0 0 -2.3896 6.8927 -1.0046 C 0 0 0 0 0 0 -3.2292 6.0928 -1.4097 O 0 0 0 0 0 0 -1.7931 6.7046 0.3860 C 0 0 0 0 0 0 -0.4500 6.1428 0.2867 N 0 0 0 0 0 0 -0.1508 4.8088 0.0196 C 0 0 0 0 0 0 -0.9826 3.7155 -0.2774 C 0 0 0 0 0 0 -0.3512 2.4706 -0.5036 C 0 0 0 0 0 0 1.0598 2.3491 -0.4290 C 0 0 0 0 0 0 1.8671 3.4707 -0.1283 C 0 0 0 0 0 0 1.2218 4.6990 0.0921 C 0 0 0 0 0 0 1.7573 5.9171 0.3919 O 0 0 0 0 0 0 0.7407 6.8255 0.5163 C 0 0 0 0 0 0 0.8727 8.0230 0.7538 O 0 0 0 0 0 0 1.9260 0.5555 -0.7564 Br 0 0 0 0 0 0 -3.3108 11.9747 -6.4263 H 0 0 0 0 0 0 -3.9996 11.5581 -7.9939 H 0 0 0 0 0 0 -4.7829 11.0101 -6.5136 H 0 0 0 0 0 0 -2.0259 10.0955 -7.5194 H 0 0 0 0 0 0 -3.4841 9.1413 -7.6059 H 0 0 0 0 0 0 -4.4801 8.1279 -5.5696 H 0 0 0 0 0 0 -4.0689 7.2629 -3.3196 H 0 0 0 0 0 0 -0.4469 9.6338 -3.0829 H 0 0 0 0 0 0 -0.8837 10.5004 -5.3476 H 0 0 0 0 0 0 -1.1592 8.4378 -1.2404 H 0 0 0 0 0 0 -2.4282 6.0350 0.9672 H 0 0 0 0 0 0 -1.7822 7.6584 0.9163 H 0 0 0 0 0 0 -2.0569 3.8193 -0.3411 H 0 0 0 0 0 0 -0.9482 1.6015 -0.7392 H 0 0 0 0 0 0 2.9419 3.3838 -0.0717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC01071697 > -3.26685 > 0.000112396 > 1 > ZINC01071697-618 $$$$ ZINC01079561 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.0903 7.4052 5.7334 C 0 0 0 0 0 0 1.1058 6.7728 4.3407 C 0 0 0 0 0 0 1.3292 5.3778 4.4866 O 0 0 0 0 0 0 1.3940 4.6018 3.3507 C 0 0 0 0 0 0 1.6378 3.2249 3.5374 C 0 0 0 0 0 0 1.7188 2.3507 2.4356 C 0 0 0 0 0 0 1.5554 2.8588 1.1342 C 0 0 0 0 0 0 1.3096 4.2288 0.9274 C 0 0 0 0 0 0 1.2301 5.1002 2.0324 C 0 0 0 0 0 0 1.6140 1.7402 -0.2634 S 0 0 0 0 0 0 2.5169 0.6223 0.0422 O 0 0 0 0 0 0 1.7215 2.5045 -1.5147 O 0 0 0 0 0 0 0.0443 1.0480 -0.2631 N 0 0 0 0 0 0 -1.1230 1.6977 -0.1345 C 0 0 0 0 0 0 -1.4435 2.8042 -0.9488 C 0 0 0 0 0 0 -2.6723 3.4721 -0.7821 C 0 0 0 0 0 0 -3.5881 3.0378 0.1986 C 0 0 0 0 0 0 -3.2693 1.9275 1.0080 C 0 0 0 0 0 0 -2.0411 1.2603 0.8408 C 0 0 0 0 0 0 -1.5785 -0.3128 2.0225 Br 0 0 0 0 0 0 -4.9111 3.7551 0.3747 C 0 0 0 0 0 0 0.2998 6.9747 6.3483 H 0 0 0 0 0 0 2.0388 7.2427 6.2456 H 0 0 0 0 0 0 0.9212 8.4803 5.6730 H 0 0 0 0 0 0 1.8974 7.2253 3.7414 H 0 0 0 0 0 0 0.1516 6.9562 3.8444 H 0 0 0 0 0 0 1.7632 2.8379 4.5384 H 0 0 0 0 0 0 1.9026 1.2959 2.5802 H 0 0 0 0 0 0 1.1803 4.6019 -0.0783 H 0 0 0 0 0 0 1.0409 6.1453 1.8412 H 0 0 0 0 0 0 0.0553 0.1542 0.2061 H 0 0 0 0 0 0 -0.7546 3.1408 -1.7107 H 0 0 0 0 0 0 -2.9081 4.3160 -1.4151 H 0 0 0 0 0 0 -3.9605 1.5813 1.7622 H 0 0 0 0 0 0 -5.6655 3.3208 -0.2820 H 0 0 0 0 0 0 -5.2654 3.6766 1.4031 H 0 0 0 0 0 0 -4.8155 4.8143 0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01079561 > -16.954 > 0.000126036 > 1 > ZINC01079561-619 $$$$ ZINC01080332 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.9803 4.2916 -0.8297 C 0 0 0 0 0 0 3.7335 3.2441 -0.0665 C 0 0 0 0 0 0 3.3120 2.0558 0.4778 C 0 0 0 0 0 0 4.4890 1.5193 1.0710 C 0 0 0 0 0 0 5.5446 2.2960 0.9106 N 0 0 0 0 0 0 5.0853 3.3541 0.2139 N 0 0 0 0 0 0 6.0112 4.4139 -0.1341 C 0 0 0 0 0 0 1.9813 1.4433 0.4762 C 0 0 0 0 0 0 0.9823 2.0053 -0.1020 N 0 0 0 0 0 0 -0.2107 1.3681 -0.0519 N 0 0 0 0 0 0 -1.3435 1.8540 -0.5823 C 0 0 0 0 0 0 -1.4224 2.9392 -1.1573 O 0 0 0 0 0 0 -2.5374 0.9525 -0.4279 C 0 0 0 0 0 0 -2.4435 -0.3893 -0.8662 C 0 0 0 0 0 0 -3.5463 -1.2567 -0.7642 C 0 0 0 0 0 0 -4.7546 -0.7876 -0.2239 C 0 0 0 0 0 0 -4.8612 0.5448 0.2136 C 0 0 0 0 0 0 -3.7586 1.4330 0.1167 C 0 0 0 0 0 0 -3.8126 2.7385 0.5622 O 0 0 0 0 0 0 -5.0747 3.2899 0.9086 C 0 0 0 0 0 0 -6.3386 -2.0298 -0.0705 Br 0 0 0 0 0 0 2.1462 4.6702 -0.2386 H 0 0 0 0 0 0 3.6057 5.1408 -1.1007 H 0 0 0 0 0 0 2.5698 3.8738 -1.7491 H 0 0 0 0 0 0 4.6084 0.5911 1.6110 H 0 0 0 0 0 0 6.0498 4.5269 -1.2175 H 0 0 0 0 0 0 5.6827 5.3507 0.3158 H 0 0 0 0 0 0 7.0133 4.1825 0.2299 H 0 0 0 0 0 0 1.8636 0.4859 0.9863 H 0 0 0 0 0 0 -0.2345 0.4864 0.4341 H 0 0 0 0 0 0 -1.5262 -0.7544 -1.3059 H 0 0 0 0 0 0 -3.4727 -2.2789 -1.1062 H 0 0 0 0 0 0 -5.8064 0.8571 0.6286 H 0 0 0 0 0 0 -5.7893 3.2018 0.0890 H 0 0 0 0 0 0 -5.4848 2.8161 1.8012 H 0 0 0 0 0 0 -4.9536 4.3510 1.1263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01080332 > 17.2089 > 7.89693e-05 > 1 > ZINC01080332-620 $$$$ ZINC01080693 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0505 0.6613 0.5467 C 0 0 0 0 0 0 -0.7205 1.3726 1.5771 O 0 0 0 0 0 0 -0.8127 2.7466 1.4776 C 0 0 0 0 0 0 -0.3151 3.4914 0.3807 C 0 0 0 0 0 0 -0.4431 4.9001 0.3441 C 0 0 0 0 0 0 -1.0979 5.5601 1.4044 C 0 0 0 0 0 0 -1.6038 4.8350 2.5102 C 0 0 0 0 0 0 -1.4496 3.4319 2.5371 C 0 0 0 0 0 0 -1.9522 2.7299 3.6018 O 0 0 0 0 0 0 -0.9695 2.3981 4.5677 C 0 0 0 0 0 0 -2.2418 5.4186 3.5862 O 0 0 0 0 0 0 -2.4463 6.8228 3.5764 C 0 0 0 0 0 0 0.0187 5.7051 -0.7369 N 0 0 0 0 0 0 0.9871 5.4425 -1.6352 C 0 0 0 0 0 0 1.5986 4.3807 -1.7161 O 0 0 0 0 0 0 1.2557 6.5228 -2.6379 C 0 0 0 0 0 0 1.6083 6.1861 -3.9611 C 0 0 0 0 0 0 1.8828 7.2162 -4.8786 C 0 0 0 0 0 0 1.8079 8.5482 -4.4322 C 0 0 0 0 0 0 1.4899 8.8845 -3.1643 N 0 0 0 0 0 0 1.2374 7.8894 -2.2906 C 0 0 0 0 0 0 2.3714 6.7899 -6.7911 Br 0 0 0 0 0 0 -0.0425 -0.4008 0.7908 H 0 0 0 0 0 0 0.9869 0.9840 0.4472 H 0 0 0 0 0 0 -0.5592 0.7745 -0.4115 H 0 0 0 0 0 0 0.1542 2.9788 -0.4425 H 0 0 0 0 0 0 -1.1996 6.6329 1.3619 H 0 0 0 0 0 0 -1.4397 1.8768 5.4013 H 0 0 0 0 0 0 -0.2026 1.7428 4.1531 H 0 0 0 0 0 0 -0.4877 3.2943 4.9613 H 0 0 0 0 0 0 -2.9771 7.1136 4.4829 H 0 0 0 0 0 0 -1.4992 7.3636 3.5621 H 0 0 0 0 0 0 -3.0549 7.1316 2.7255 H 0 0 0 0 0 0 -0.4001 6.6182 -0.7982 H 0 0 0 0 0 0 1.6636 5.1535 -4.2751 H 0 0 0 0 0 0 2.0098 9.3647 -5.1097 H 0 0 0 0 0 0 1.0037 8.2032 -1.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC01080693 > 6.98558 > 0.000110968 > 1 > ZINC01080693-621 $$$$ ZINC01088981 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7410 5.0710 0.1553 C 0 0 0 0 0 0 -2.5315 3.6423 0.0651 N 0 0 0 0 0 0 -3.4733 2.6361 -0.0122 C 0 0 0 0 0 0 -2.7719 1.4708 -0.0790 C 0 0 0 0 0 0 -1.3928 1.8371 -0.0378 C 0 0 0 0 0 0 -1.2651 3.1638 0.0501 N 0 0 0 0 0 0 -0.2601 0.8472 -0.0877 C 0 0 0 0 0 0 -0.4285 -0.3688 -0.1690 O 0 0 0 0 0 0 0.9424 1.4368 -0.0339 N 0 0 0 0 0 0 2.1324 0.7874 -0.0610 N 0 0 0 0 0 0 3.1953 1.5073 -0.0000 C 0 0 0 0 0 0 4.5433 0.9177 -0.0211 C 0 0 0 0 0 0 4.7439 -0.4773 -0.1111 C 0 0 0 0 0 0 6.0462 -1.0134 -0.1284 C 0 0 0 0 0 0 7.1815 -0.1718 -0.0575 C 0 0 0 0 0 0 6.9713 1.2248 0.0318 C 0 0 0 0 0 0 5.6695 1.7628 0.0503 C 0 0 0 0 0 0 8.4376 -0.6892 -0.0742 N 0 0 0 0 0 0 9.6280 0.1221 -0.3186 C 0 0 0 0 0 0 8.7126 -2.1073 0.1467 C 0 0 0 0 0 0 -3.6038 -0.3692 -0.2090 Br 0 0 0 0 0 0 -2.2969 5.4508 1.0759 H 0 0 0 0 0 0 -2.2744 5.5660 -0.6970 H 0 0 0 0 0 0 -3.8076 5.2969 0.1564 H 0 0 0 0 0 0 -4.5364 2.8256 -0.0133 H 0 0 0 0 0 0 0.9512 2.4454 0.0319 H 0 0 0 0 0 0 3.1184 2.5938 0.0702 H 0 0 0 0 0 0 3.8990 -1.1491 -0.1697 H 0 0 0 0 0 0 6.1511 -2.0844 -0.2080 H 0 0 0 0 0 0 7.8044 1.9071 0.0986 H 0 0 0 0 0 0 5.5458 2.8333 0.1223 H 0 0 0 0 0 0 9.8919 0.6908 0.5739 H 0 0 0 0 0 0 10.4892 -0.4872 -0.5959 H 0 0 0 0 0 0 9.4586 0.8229 -1.1372 H 0 0 0 0 0 0 8.4748 -2.6858 -0.7469 H 0 0 0 0 0 0 9.7589 -2.2884 0.3959 H 0 0 0 0 0 0 8.1176 -2.4934 0.9755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01088981 > 31.7618 > 7.22095e-05 > 1 > ZINC01088981-622 $$$$ ZINC01090921 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.1479 -0.2912 0.1259 C 0 0 0 0 0 0 -0.2166 1.0540 0.5303 C 0 0 0 0 0 0 0.9222 1.8805 0.4609 C 0 0 0 0 0 0 2.1571 1.3565 -0.0183 C 0 0 0 0 0 0 2.2069 0.0041 -0.4241 C 0 0 0 0 0 0 1.0651 -0.8144 -0.3523 C 0 0 0 0 0 0 1.1711 -2.7430 -0.9382 Br 0 0 0 0 0 0 3.4070 2.1361 -0.1283 C 0 0 0 0 0 0 3.5484 3.3177 0.3729 N 0 0 0 0 0 0 4.7265 4.0275 0.2566 N 0 0 0 0 0 0 4.7134 5.3536 0.0428 C 0 0 0 0 0 0 3.7142 6.0466 -0.1519 O 0 0 0 0 0 0 6.1252 5.9374 0.0586 C 0 0 2 0 0 0 6.2050 6.6881 0.8456 H 0 0 0 0 0 0 6.6544 6.4504 -1.3125 C 0 0 2 0 0 0 6.0067 7.1395 -1.8570 H 0 0 0 0 0 0 6.9813 5.1346 -2.0397 C 0 0 0 0 0 0 7.9314 4.6547 -0.9287 C 0 0 2 0 0 0 8.4448 3.7120 -1.1245 H 0 0 0 0 0 0 7.0082 4.6958 0.3238 C 0 0 2 0 0 0 7.5703 4.7701 1.2554 H 0 0 0 0 0 0 5.9859 3.5645 0.4263 C 0 0 0 0 0 0 6.3223 2.3987 0.6396 O 0 0 0 0 0 0 8.8311 5.8724 -0.8475 C 0 0 0 0 0 0 8.0679 6.9456 -1.0768 C 0 0 0 0 0 0 0.7762 3.1790 0.8577 O 0 0 0 0 0 0 -1.0236 -0.9210 0.1801 H 0 0 0 0 0 0 -1.1503 1.4580 0.8945 H 0 0 0 0 0 0 3.1276 -0.4250 -0.7920 H 0 0 0 0 0 0 4.2362 1.6710 -0.6640 H 0 0 0 0 0 0 6.1244 4.4860 -2.2272 H 0 0 0 0 0 0 7.4905 5.2932 -2.9936 H 0 0 0 0 0 0 9.8865 5.8466 -0.6147 H 0 0 0 0 0 0 8.3656 7.9848 -1.0716 H 0 0 0 0 0 0 1.5836 3.6748 0.7720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01090921 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > 83.4545 > 0.000116723 > 1 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > ZINC01090921-623 $$$$ ZINC01091132 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.8982 9.0899 -0.8019 C 0 0 0 0 0 0 2.8473 7.9161 -0.9280 C 0 0 0 0 0 0 3.8479 7.7084 0.0459 C 0 0 0 0 0 0 4.7318 6.6172 -0.0723 C 0 0 0 0 0 0 4.6126 5.7393 -1.1665 C 0 0 0 0 0 0 3.6202 5.9429 -2.1447 C 0 0 0 0 0 0 2.7363 7.0338 -2.0242 C 0 0 0 0 0 0 5.7187 4.3351 -1.2905 S 0 0 0 0 0 0 7.0228 4.6897 -0.7134 O 0 0 0 0 0 0 5.6048 3.7152 -2.6187 O 0 0 0 0 0 0 5.0523 3.2021 -0.1763 N 0 0 0 0 0 0 3.7638 2.8607 0.0109 C 0 0 0 0 0 0 2.9018 2.7171 -1.0985 C 0 0 0 0 0 0 1.5526 2.3554 -0.9218 C 0 0 0 0 0 0 1.0645 2.1205 0.3781 C 0 0 0 0 0 0 1.9171 2.2481 1.4921 C 0 0 0 0 0 0 3.2702 2.6259 1.3198 C 0 0 0 0 0 0 4.1770 2.7746 2.5359 C 0 0 0 0 0 0 1.1516 1.8691 3.3277 Br 0 0 0 0 0 0 -0.2376 1.7616 0.5731 O 0 0 0 0 0 0 0.6374 2.2096 -2.1231 C 0 0 0 0 0 0 2.3015 9.9579 -1.3240 H 0 0 0 0 0 0 0.9248 8.8521 -1.2322 H 0 0 0 0 0 0 1.7452 9.3587 0.2438 H 0 0 0 0 0 0 3.9421 8.3835 0.8846 H 0 0 0 0 0 0 5.5014 6.4471 0.6664 H 0 0 0 0 0 0 3.5421 5.2607 -2.9787 H 0 0 0 0 0 0 1.9753 7.1890 -2.7759 H 0 0 0 0 0 0 5.6752 3.0286 0.5942 H 0 0 0 0 0 0 3.2763 2.8710 -2.1001 H 0 0 0 0 0 0 4.9403 3.5378 2.3863 H 0 0 0 0 0 0 3.6166 3.0757 3.4199 H 0 0 0 0 0 0 4.6707 1.8271 2.7527 H 0 0 0 0 0 0 -0.4198 1.6213 1.4927 H 0 0 0 0 0 0 -0.2078 2.8928 -2.0363 H 0 0 0 0 0 0 1.1575 2.4251 -3.0565 H 0 0 0 0 0 0 0.2475 1.1927 -2.1760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01091132 > -15.124 > 0.000133916 > 1 > ZINC01091132-624 $$$$ ZINC01091255 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 9.2589 -6.7237 6.3984 C 0 0 0 0 0 0 10.2758 -5.7376 6.3139 O 0 0 0 0 0 0 9.9972 -4.5525 5.6642 C 0 0 0 0 0 0 8.7477 -4.2554 5.0632 C 0 0 0 0 0 0 8.5298 -3.0204 4.4128 C 0 0 0 0 0 0 9.5746 -2.0702 4.3631 C 0 0 0 0 0 0 10.8161 -2.3555 4.9555 C 0 0 0 0 0 0 11.0271 -3.5879 5.6017 C 0 0 0 0 0 0 12.2442 -3.8371 6.1681 O 0 0 0 0 0 0 12.3119 -0.9988 4.8851 Br 0 0 0 0 0 0 7.2187 -2.7517 3.8017 C 0 0 0 0 0 0 6.9643 -1.6470 3.1976 N 0 0 0 0 0 0 5.7268 -1.4932 2.6669 N 0 0 0 0 0 0 5.3109 -0.3854 2.0342 C 0 0 0 0 0 0 5.9873 0.6358 1.9218 O 0 0 0 0 0 0 3.8988 -0.4352 1.5279 C 0 0 0 0 0 0 3.3585 -1.6333 0.9787 C 0 0 0 0 0 0 2.0317 -1.6738 0.4907 C 0 0 0 0 0 0 1.2734 -0.4951 0.5572 C 0 0 0 0 0 0 1.7950 0.6726 1.0727 C 0 0 0 0 0 0 3.1084 0.7404 1.5623 C 0 0 0 0 0 0 0.8601 1.6539 1.0110 O 0 0 0 0 0 0 -0.2753 1.0667 0.4290 C 0 0 0 0 0 0 -0.0052 -0.2846 0.1551 O 0 0 0 0 0 0 9.6424 -7.5875 6.9414 H 0 0 0 0 0 0 8.3883 -6.3538 6.9415 H 0 0 0 0 0 0 8.9524 -7.0667 5.4094 H 0 0 0 0 0 0 7.9404 -4.9707 5.0933 H 0 0 0 0 0 0 9.4349 -1.1171 3.8724 H 0 0 0 0 0 0 12.8374 -3.1082 6.0538 H 0 0 0 0 0 0 6.4532 -3.5263 3.8754 H 0 0 0 0 0 0 5.0862 -2.2629 2.7735 H 0 0 0 0 0 0 3.9620 -2.5265 0.9107 H 0 0 0 0 0 0 1.6124 -2.5759 0.0703 H 0 0 0 0 0 0 3.5038 1.6668 1.9550 H 0 0 0 0 0 0 -0.5195 1.5863 -0.4984 H 0 0 0 0 0 0 -1.1186 1.1406 1.1166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01091255 > 25.5334 > 0.000114667 > 1 > ZINC01091255-625 $$$$ ZINC01091256 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6976 -7.8026 4.7440 C 0 0 0 0 0 0 3.4775 -7.3557 3.5949 N 0 0 0 0 0 0 3.0899 -7.9799 2.3344 C 0 0 0 0 0 0 4.3657 -6.3339 3.6564 C 0 0 0 0 0 0 4.3264 -5.3369 2.6549 C 0 0 0 0 0 0 5.2117 -4.2435 2.6845 C 0 0 0 0 0 0 6.1572 -4.1205 3.7252 C 0 0 0 0 0 0 6.2226 -5.1258 4.7095 C 0 0 0 0 0 0 5.3409 -6.2238 4.6857 C 0 0 0 0 0 0 5.5733 -7.6306 6.1239 Br 0 0 0 0 0 0 7.1032 -2.9902 3.7890 C 0 0 0 0 0 0 6.8101 -1.7433 3.6403 N 0 0 0 0 0 0 5.5127 -1.3582 3.5222 N 0 0 0 0 0 0 5.1063 -0.1014 3.2916 C 0 0 0 0 0 0 5.8682 0.8431 3.0921 O 0 0 0 0 0 0 3.6181 0.0712 3.1960 C 0 0 0 0 0 0 2.7374 -0.6819 4.0247 C 0 0 0 0 0 0 1.3362 -0.5115 3.9379 C 0 0 0 0 0 0 0.8468 0.4284 3.0184 C 0 0 0 0 0 0 1.6937 1.1725 2.2243 C 0 0 0 0 0 0 3.0875 1.0238 2.2910 C 0 0 0 0 0 0 0.9651 2.0043 1.4381 O 0 0 0 0 0 0 -0.3789 1.7668 1.7692 C 0 0 0 0 0 0 -0.4401 0.7692 2.7566 O 0 0 0 0 0 0 1.6479 -7.9307 4.4765 H 0 0 0 0 0 0 3.0704 -8.7598 5.1111 H 0 0 0 0 0 0 2.7404 -7.0825 5.5624 H 0 0 0 0 0 0 3.9043 -7.9417 1.6093 H 0 0 0 0 0 0 2.8338 -9.0300 2.4828 H 0 0 0 0 0 0 2.2227 -7.4768 1.9049 H 0 0 0 0 0 0 3.6028 -5.3970 1.8553 H 0 0 0 0 0 0 5.1666 -3.5062 1.8947 H 0 0 0 0 0 0 6.9558 -5.0660 5.5006 H 0 0 0 0 0 0 8.1465 -3.2372 3.9907 H 0 0 0 0 0 0 4.8211 -2.0845 3.6178 H 0 0 0 0 0 0 3.1282 -1.3853 4.7455 H 0 0 0 0 0 0 0.6597 -1.0762 4.5625 H 0 0 0 0 0 0 3.7366 1.6213 1.6663 H 0 0 0 0 0 0 -0.9221 1.4391 0.8821 H 0 0 0 0 0 0 -0.8286 2.6851 2.1488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01091256 > 42.852 > 0.000110015 > 1 > ZINC01091256-626 $$$$ ZINC01093529 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.2424 1.6622 -0.5542 C 0 0 0 0 0 0 -2.1030 0.2630 -0.4900 C 0 0 0 0 0 0 -3.1004 -0.5353 0.1129 C 0 0 0 0 0 0 -4.2472 0.0992 0.6418 C 0 0 0 0 0 0 -4.3884 1.4984 0.5771 C 0 0 0 0 0 0 -3.3800 2.2919 -0.0025 C 0 0 0 0 0 0 -3.5544 3.6756 -0.0554 N 0 0 0 0 0 0 -2.7360 4.4921 0.4843 C 0 0 0 0 0 0 -1.5647 4.2333 1.3633 C 0 0 0 0 0 0 -1.5444 3.1930 2.3238 C 0 0 0 0 0 0 -0.4169 2.9906 3.1442 C 0 0 0 0 0 0 0.7004 3.8349 3.0202 C 0 0 0 0 0 0 0.6866 4.8817 2.0796 C 0 0 0 0 0 0 -0.4401 5.0820 1.2609 C 0 0 0 0 0 0 2.2926 6.0952 1.9127 Br 0 0 0 0 0 0 1.7948 3.6461 3.8109 O 0 0 0 0 0 0 -2.9567 -1.8799 0.1726 N 0 0 0 0 0 0 -3.5259 -2.7297 1.2198 C 0 0 0 0 0 0 -4.5589 -3.7086 0.6309 C 0 0 0 0 0 0 -3.9449 -4.4913 -0.3893 O 0 0 0 0 0 0 -3.4524 -3.6790 -1.4519 C 0 0 0 0 0 0 -2.4027 -2.6820 -0.9197 C 0 0 0 0 0 0 -1.4670 2.2487 -1.0239 H 0 0 0 0 0 0 -1.2104 -0.1878 -0.8959 H 0 0 0 0 0 0 -5.0448 -0.4778 1.0830 H 0 0 0 0 0 0 -5.2773 1.9636 0.9772 H 0 0 0 0 0 0 -2.9002 5.5540 0.2822 H 0 0 0 0 0 0 -2.3980 2.5412 2.4422 H 0 0 0 0 0 0 -0.4111 2.1894 3.8691 H 0 0 0 0 0 0 -0.4291 5.8909 0.5451 H 0 0 0 0 0 0 2.4747 4.2800 3.6248 H 0 0 0 0 0 0 -2.7161 -3.2958 1.6821 H 0 0 0 0 0 0 -3.9707 -2.1414 2.0222 H 0 0 0 0 0 0 -5.4195 -3.1712 0.2290 H 0 0 0 0 0 0 -4.9332 -4.3734 1.4096 H 0 0 0 0 0 0 -4.2785 -3.1491 -1.9292 H 0 0 0 0 0 0 -3.0076 -4.3216 -2.2118 H 0 0 0 0 0 0 -2.0645 -2.0556 -1.7451 H 0 0 0 0 0 0 -1.5276 -3.2221 -0.5559 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 17 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 8 9 1 0 0 0 8 27 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01093529 > 27.9003 > 7.23599e-05 > 1 > ZINC01093529-627 $$$$ ZINC01099342 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.1205 -1.7690 1.7672 C 0 0 0 0 0 0 -0.0893 -0.7107 1.3551 C 0 0 1 0 0 0 0.1515 -0.1271 2.2459 H 0 0 0 0 0 0 1.1849 -1.3407 0.8164 C 0 0 0 0 0 0 1.1761 -2.0419 -0.4099 C 0 0 0 0 0 0 2.3738 -2.5626 -0.9371 C 0 0 0 0 0 0 3.5846 -2.3892 -0.2402 C 0 0 0 0 0 0 3.5968 -1.7035 0.9891 C 0 0 0 0 0 0 2.3997 -1.1832 1.5176 C 0 0 0 0 0 0 -0.6773 0.1801 0.3569 N 0 0 1 0 0 0 -0.3828 1.8656 0.4799 S 0 0 0 0 0 0 -1.0361 2.4899 -0.6775 O 0 0 0 0 0 0 -0.7075 2.2745 1.8541 O 0 0 0 0 0 0 1.3865 1.9673 0.2405 C 0 0 0 0 0 0 2.2111 2.4706 1.2634 C 0 0 0 0 0 0 3.6097 2.4798 1.0904 C 0 0 0 0 0 0 4.1880 1.9760 -0.1039 C 0 0 0 0 0 0 3.3390 1.4795 -1.1197 C 0 0 0 0 0 0 1.9431 1.4832 -0.9552 C 0 0 0 0 0 0 4.1228 0.7341 -2.8263 Br 0 0 0 0 0 0 5.5451 1.9344 -0.3408 O 0 0 0 0 0 0 6.4230 2.4213 0.6629 C 0 0 0 0 0 0 -1.4281 -2.3877 0.9240 H 0 0 0 0 0 0 -0.7137 -2.4306 2.5326 H 0 0 0 0 0 0 -2.0154 -1.3012 2.1793 H 0 0 0 0 0 0 0.2535 -2.1789 -0.9553 H 0 0 0 0 0 0 2.3664 -3.0917 -1.8794 H 0 0 0 0 0 0 4.5043 -2.7826 -0.6494 H 0 0 0 0 0 0 4.5273 -1.5715 1.5224 H 0 0 0 0 0 0 2.4239 -0.6476 2.4558 H 0 0 0 0 0 0 -0.4710 -0.1189 -0.5925 H 0 0 0 0 0 0 1.7675 2.8366 2.1786 H 0 0 0 0 0 0 4.2170 2.8694 1.8928 H 0 0 0 0 0 0 1.3027 1.0954 -1.7323 H 0 0 0 0 0 0 6.2501 3.4790 0.8659 H 0 0 0 0 0 0 6.3250 1.8530 1.5888 H 0 0 0 0 0 0 7.4524 2.3164 0.3204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 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 30 1 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01099342 > 2_S_10_4_1_3 > -25.1887 > 8.83863e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_31 > 2_S_10_4_1_3 > 10_S_11_2_31 > ZINC01099342-628 $$$$ ZINC01099343 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1487 -1.0693 -3.3290 C 0 0 0 0 0 0 -1.0971 -2.0009 -2.5580 C 0 0 2 0 0 0 -0.4987 -2.7802 -2.0829 H 0 0 0 0 0 0 -2.0869 -2.6773 -3.4916 C 0 0 0 0 0 0 -3.0620 -1.9145 -4.1715 C 0 0 0 0 0 0 -3.9826 -2.5433 -5.0322 C 0 0 0 0 0 0 -3.9346 -3.9384 -5.2164 C 0 0 0 0 0 0 -2.9662 -4.7040 -4.5392 C 0 0 0 0 0 0 -2.0450 -4.0754 -3.6787 C 0 0 0 0 0 0 -1.8152 -1.2594 -1.5214 N 0 0 2 0 0 0 -1.2682 -1.2979 0.1040 S 0 0 0 0 0 0 -0.8565 -2.6775 0.3999 O 0 0 0 0 0 0 -2.2965 -0.6251 0.9074 O 0 0 0 0 0 0 0.1852 -0.2620 0.0620 C 0 0 0 0 0 0 1.4413 -0.7818 0.4248 C 0 0 0 0 0 0 2.5815 0.0439 0.3601 C 0 0 0 0 0 0 2.4679 1.3909 -0.0728 C 0 0 0 0 0 0 1.1951 1.8897 -0.4348 C 0 0 0 0 0 0 0.0559 1.0689 -0.3668 C 0 0 0 0 0 0 0.9948 3.7976 -1.0690 Br 0 0 0 0 0 0 3.5348 2.2578 -0.1692 O 0 0 0 0 0 0 4.8200 1.7972 0.2211 C 0 0 0 0 0 0 -0.6856 -0.2429 -3.7954 H 0 0 0 0 0 0 0.6184 -0.6454 -2.6830 H 0 0 0 0 0 0 0.3651 -1.6151 -4.1210 H 0 0 0 0 0 0 -3.1049 -0.8432 -4.0354 H 0 0 0 0 0 0 -4.7262 -1.9554 -5.5510 H 0 0 0 0 0 0 -4.6415 -4.4213 -5.8757 H 0 0 0 0 0 0 -2.9315 -5.7750 -4.6780 H 0 0 0 0 0 0 -1.3100 -4.6746 -3.1604 H 0 0 0 0 0 0 -2.8108 -1.4758 -1.5460 H 0 0 0 0 0 0 1.5234 -1.8092 0.7504 H 0 0 0 0 0 0 3.5317 -0.3808 0.6457 H 0 0 0 0 0 0 -0.9153 1.4498 -0.6460 H 0 0 0 0 0 0 4.8351 1.4956 1.2693 H 0 0 0 0 0 0 5.1517 0.9648 -0.4010 H 0 0 0 0 0 0 5.5420 2.6049 0.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 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 30 1 0 0 0 10 11 1 0 0 0 10 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01099343 > 2_R_10_4_1_3 > -23.2765 > 9.58825e-05 > 1 > 2_R_10_4_1_3 > 10_R_11_2_31 > 2_R_10_4_1_3 > 10_R_11_2_31 > ZINC01099343-629 $$$$ ZINC01100879 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.7899 -2.8010 -2.2797 C 0 0 0 0 0 0 -0.3286 -2.0606 -1.0336 C 0 0 0 0 0 0 -0.3394 -2.7596 0.1839 C 0 0 0 0 0 0 0.0872 -2.1500 1.3739 C 0 0 0 0 0 0 0.5219 -0.7999 1.3618 C 0 0 0 0 0 0 0.4761 -0.0512 0.1432 C 0 0 0 0 0 0 0.0967 -0.7066 -1.0720 C 0 0 0 0 0 0 0.1576 0.0079 -2.4205 C 0 0 0 0 0 0 0.9469 1.7277 0.1578 S 0 0 0 0 0 0 0.5488 2.4243 -1.0733 O 0 0 0 0 0 0 0.6333 2.3462 1.4535 O 0 0 0 0 0 0 2.6710 1.7146 0.0964 N 0 0 0 0 0 0 3.4334 1.0667 -0.7966 C 0 0 0 0 0 0 3.6008 -0.3312 -0.7139 C 0 0 0 0 0 0 4.3931 -1.0077 -1.6601 C 0 0 0 0 0 0 5.0390 -0.3139 -2.7024 C 0 0 0 0 0 0 4.8656 1.1011 -2.7645 C 0 0 0 0 0 0 4.0763 1.7862 -1.8232 C 0 0 0 0 0 0 5.7563 1.7502 -4.1404 S 0 0 0 0 0 0 6.2744 0.1034 -4.5036 C 0 0 0 0 0 0 5.8408 -0.8684 -3.6938 N 0 0 0 0 0 0 1.0477 -0.1854 2.6582 C 0 0 0 0 0 0 0.0564 -2.9774 2.6497 C 0 0 0 0 0 0 -1.5675 -2.2388 -2.7975 H 0 0 0 0 0 0 0.0457 -2.9604 -2.9618 H 0 0 0 0 0 0 -1.2060 -3.7784 -2.0345 H 0 0 0 0 0 0 -0.6701 -3.7885 0.2034 H 0 0 0 0 0 0 1.1074 0.5291 -2.5366 H 0 0 0 0 0 0 0.0932 -0.6572 -3.2780 H 0 0 0 0 0 0 -0.6566 0.7279 -2.5068 H 0 0 0 0 0 0 2.9939 2.6392 0.3301 H 0 0 0 0 0 0 3.1254 -0.8956 0.0757 H 0 0 0 0 0 0 4.5150 -2.0772 -1.5969 H 0 0 0 0 0 0 3.9545 2.8548 -1.9179 H 0 0 0 0 0 0 6.9149 -0.1482 -5.3375 H 0 0 0 0 0 0 0.2760 0.4240 3.1294 H 0 0 0 0 0 0 1.3747 -0.9255 3.3851 H 0 0 0 0 0 0 1.9225 0.4371 2.4745 H 0 0 0 0 0 0 -0.4582 -2.4404 3.4471 H 0 0 0 0 0 0 -0.4708 -3.9203 2.5020 H 0 0 0 0 0 0 1.0690 -3.2123 2.9786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 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 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01100879 > 3.32822 > 0.000118989 > 1 > ZINC01100879-630 $$$$ ZINC01105513 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.8041 -1.0765 -7.3189 C 0 0 0 0 0 0 -6.0187 -0.6960 -6.7936 C 0 0 0 0 0 0 -7.2747 -0.8346 -8.0169 S 0 0 0 0 0 0 -6.0720 -1.3986 -9.1589 C 0 0 0 0 0 0 -4.8406 -1.4729 -8.6574 N 0 0 0 0 0 0 -6.2035 -0.2768 -5.5139 N 0 0 0 0 0 0 -7.3269 0.1186 -4.8902 C 0 0 0 0 0 0 -8.4365 0.1657 -5.4142 O 0 0 0 0 0 0 -7.1853 0.5326 -3.4256 C 0 0 0 0 0 0 -5.4867 0.4482 -2.7608 S 0 0 0 0 0 0 -5.5950 0.9738 -1.0769 C 0 0 0 0 0 0 -4.4685 1.0517 -0.2195 C 0 0 0 0 0 0 -3.0419 0.7894 -0.3647 C 0 0 0 0 0 0 -2.3757 1.0132 0.8198 C 0 0 0 0 0 0 -3.3857 1.5420 2.1319 S 0 0 0 0 0 0 -4.8020 1.4830 1.1000 C 0 0 0 0 0 0 -6.0435 1.8105 1.5542 N 0 0 0 0 0 0 -6.9752 1.6861 0.6157 C 0 0 0 0 0 0 -6.8289 1.2935 -0.6452 N 0 0 0 0 0 0 -0.9065 0.8254 1.0176 C 0 0 0 0 0 0 -0.2839 -0.0337 -0.0954 C 0 0 0 0 0 0 -0.7927 0.3976 -1.4829 C 0 0 0 0 0 0 -2.3278 0.3076 -1.6019 C 0 0 0 0 0 0 -3.8518 -1.0972 -6.8087 H 0 0 0 0 0 0 -6.2730 -1.6708 -10.1850 H 0 0 0 0 0 0 -5.3841 -0.2494 -4.9238 H 0 0 0 0 0 0 -7.8335 -0.1052 -2.8240 H 0 0 0 0 0 0 -7.5570 1.5520 -3.3188 H 0 0 0 0 0 0 -7.9826 1.9329 0.9177 H 0 0 0 0 0 0 -0.7102 0.3732 1.9904 H 0 0 0 0 0 0 -0.4262 1.8045 1.0314 H 0 0 0 0 0 0 -0.5538 -1.0783 0.0654 H 0 0 0 0 0 0 0.8043 0.0162 -0.0467 H 0 0 0 0 0 0 -0.4870 1.4312 -1.6515 H 0 0 0 0 0 0 -0.3201 -0.1910 -2.2699 H 0 0 0 0 0 0 -2.6436 0.8751 -2.4776 H 0 0 0 0 0 0 -2.6067 -0.7292 -1.7948 H 0 0 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 6 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01105513 > -46.8966 > 6.2946e-05 > 1 > ZINC01105513-631 $$$$ ZINC01113068 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.8390 3.7706 -1.7003 C 0 0 0 0 0 0 -2.3138 3.8635 -0.2541 C 0 0 0 0 0 0 -3.5153 3.6674 0.6957 C 0 0 0 0 0 0 -1.7450 5.2744 -0.0059 C 0 0 0 0 0 0 -1.2049 2.8177 -0.0419 C 0 0 0 0 0 0 -1.3015 1.7925 0.9303 C 0 0 0 0 0 0 -0.2661 0.8517 1.0968 C 0 0 0 0 0 0 0.8966 0.9122 0.2923 C 0 0 0 0 0 0 0.9958 1.9307 -0.6757 C 0 0 0 0 0 0 -0.0391 2.8688 -0.8401 C 0 0 0 0 0 0 2.6414 2.0483 -1.8427 Br 0 0 0 0 0 0 1.9538 0.0339 0.3892 O 0 0 0 0 0 0 1.8867 -1.0094 1.3584 C 0 0 0 0 0 0 3.1584 -1.8566 1.2892 C 0 0 0 0 0 0 3.2728 -2.8088 2.0605 O 0 0 0 0 0 0 4.0553 -1.4684 0.3655 N 0 0 0 0 0 0 5.2799 -1.9384 -0.0081 C 0 0 0 0 0 0 5.8204 -2.9973 0.5828 N 0 0 0 0 0 0 7.0264 -3.4006 0.1620 C 0 0 0 0 0 0 7.7020 -2.7349 -0.8652 C 0 0 0 0 0 0 7.0456 -1.6326 -1.4197 C 0 0 0 0 0 0 5.8368 -1.2396 -0.9879 N 0 0 0 0 0 0 -3.2314 2.7754 -1.9129 H 0 0 0 0 0 0 -3.6441 4.4843 -1.8786 H 0 0 0 0 0 0 -2.0620 3.9780 -2.4359 H 0 0 0 0 0 0 -3.2205 3.7513 1.7425 H 0 0 0 0 0 0 -4.2837 4.4217 0.5224 H 0 0 0 0 0 0 -3.9888 2.6953 0.5527 H 0 0 0 0 0 0 -0.9387 5.5219 -0.6964 H 0 0 0 0 0 0 -2.5121 6.0403 -0.1255 H 0 0 0 0 0 0 -1.3469 5.3656 1.0055 H 0 0 0 0 0 0 -2.1661 1.7014 1.5695 H 0 0 0 0 0 0 -0.3918 0.0916 1.8526 H 0 0 0 0 0 0 0.0773 3.6327 -1.5933 H 0 0 0 0 0 0 1.7987 -0.5966 2.3645 H 0 0 0 0 0 0 1.0280 -1.6558 1.1711 H 0 0 0 0 0 0 3.7601 -0.6607 -0.1607 H 0 0 0 0 0 0 7.4562 -4.2630 0.6498 H 0 0 0 0 0 0 8.6738 -3.0545 -1.2090 H 0 0 0 0 0 0 7.4930 -1.0588 -2.2178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 M END > ZINC01113068 > -105.879 > 9.77327e-05 > 1 > ZINC01113068-632 $$$$ ZINC01113225 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3043 0.8006 -4.7785 C 0 0 0 0 0 0 5.3982 -0.0662 -5.6624 C 0 0 0 0 0 0 5.1308 -1.3730 -5.0583 N 0 0 0 0 0 0 6.0637 -2.4058 -5.5140 C 0 0 0 0 0 0 5.5155 -3.1851 -6.7164 C 0 0 0 0 0 0 4.1211 -1.6046 -4.1711 C 0 0 0 0 0 0 3.8070 -2.9178 -3.7430 C 0 0 0 0 0 0 2.7694 -3.1578 -2.8233 C 0 0 0 0 0 0 2.0190 -2.0870 -2.2988 C 0 0 0 0 0 0 2.3079 -0.7777 -2.7261 C 0 0 0 0 0 0 3.3466 -0.5409 -3.6462 C 0 0 0 0 0 0 1.0300 -2.2824 -1.4096 N 0 0 0 0 0 0 0.8610 -3.5146 -0.2169 S 0 0 0 0 0 0 0.6501 -4.7701 -0.9517 O 0 0 0 0 0 0 -0.1429 -2.9886 0.7180 O 0 0 0 0 0 0 2.4612 -3.5384 0.5907 C 0 0 0 0 0 0 2.7972 -2.5043 1.4864 C 0 0 0 0 0 0 4.0618 -2.5059 2.1102 C 0 0 0 0 0 0 4.9813 -3.5384 1.8360 C 0 0 0 0 0 0 4.6397 -4.5725 0.9413 C 0 0 0 0 0 0 3.3759 -4.5749 0.3160 C 0 0 0 0 0 0 6.7919 -3.5361 2.7272 Br 0 0 0 0 0 0 6.4896 1.7674 -5.2466 H 0 0 0 0 0 0 5.8595 0.9855 -3.8011 H 0 0 0 0 0 0 7.2701 0.3215 -4.6169 H 0 0 0 0 0 0 5.8710 -0.1997 -6.6369 H 0 0 0 0 0 0 4.4628 0.4512 -5.8777 H 0 0 0 0 0 0 7.0158 -1.9483 -5.7880 H 0 0 0 0 0 0 6.3081 -3.0844 -4.6962 H 0 0 0 0 0 0 6.2242 -3.9485 -7.0375 H 0 0 0 0 0 0 4.5756 -3.6839 -6.4812 H 0 0 0 0 0 0 5.3354 -2.5242 -7.5644 H 0 0 0 0 0 0 4.3440 -3.7737 -4.1186 H 0 0 0 0 0 0 2.5516 -4.1772 -2.5423 H 0 0 0 0 0 0 1.7452 0.0626 -2.3474 H 0 0 0 0 0 0 3.5355 0.4818 -3.9297 H 0 0 0 0 0 0 0.4039 -1.5098 -1.2536 H 0 0 0 0 0 0 2.0823 -1.7196 1.6875 H 0 0 0 0 0 0 4.3303 -1.7180 2.7988 H 0 0 0 0 0 0 5.3491 -5.3612 0.7372 H 0 0 0 0 0 0 3.1037 -5.3628 -0.3713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 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 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01113225 > -22.9831 > 5.07811e-05 > 1 > ZINC01113225-633 $$$$ ZINC01114438 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.4296 4.9307 -0.8345 C 0 0 0 0 0 0 -2.5113 3.8323 0.2436 C 0 0 0 0 0 0 -3.7871 2.9952 0.0265 C 0 0 0 0 0 0 -2.6347 4.5293 1.6159 C 0 0 0 0 0 0 -1.2752 2.9208 0.1436 C 0 0 0 0 0 0 -1.0245 2.2121 -1.0542 C 0 0 0 0 0 0 0.0962 1.3689 -1.1826 C 0 0 0 0 0 0 1.0010 1.2133 -0.1058 C 0 0 0 0 0 0 0.7558 1.9171 1.0898 C 0 0 0 0 0 0 -0.3646 2.7589 1.2154 C 0 0 0 0 0 0 2.0286 1.7168 2.6463 Br 0 0 0 0 0 0 2.1209 0.4113 -0.1429 O 0 0 0 0 0 0 2.3996 -0.3149 -1.3360 C 0 0 0 0 0 0 3.6810 -1.1300 -1.1478 C 0 0 0 0 0 0 4.0977 -1.8329 -2.0710 O 0 0 0 0 0 0 4.2881 -1.0253 0.0446 N 0 0 0 0 0 0 5.4689 -1.6601 0.4795 C 0 0 0 0 0 0 6.1872 -2.4998 -0.2757 N 0 0 0 0 0 0 5.9952 -2.7875 -1.2251 H 0 0 0 0 0 0 7.1846 -2.8312 0.5520 C 0 0 0 0 0 0 7.1081 -2.2445 1.7503 N 0 0 0 0 0 0 5.9623 -1.4625 1.7015 N 0 0 0 0 0 0 -2.4193 4.5189 -1.8435 H 0 0 0 0 0 0 -3.2809 5.6099 -0.7767 H 0 0 0 0 0 0 -1.5255 5.5296 -0.7177 H 0 0 0 0 0 0 -3.8634 2.1963 0.7651 H 0 0 0 0 0 0 -4.6852 3.6077 0.1140 H 0 0 0 0 0 0 -3.8136 2.5310 -0.9592 H 0 0 0 0 0 0 -1.7746 5.1669 1.8245 H 0 0 0 0 0 0 -3.5182 5.1675 1.6576 H 0 0 0 0 0 0 -2.7277 3.8081 2.4289 H 0 0 0 0 0 0 -1.6969 2.3102 -1.8939 H 0 0 0 0 0 0 0.2364 0.8535 -2.1201 H 0 0 0 0 0 0 -0.4959 3.2694 2.1560 H 0 0 0 0 0 0 1.5830 -0.9990 -1.5716 H 0 0 0 0 0 0 2.5393 0.3645 -2.1781 H 0 0 0 0 0 0 3.8419 -0.4140 0.7152 H 0 0 0 0 0 0 7.9806 -3.5099 0.2814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC01114438 > -21.9138 > 6.89207e-05 > 1 > ZINC01114438-634 $$$$ ZINC01121160 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.7559 8.8918 -1.0017 C 0 0 0 0 0 0 -3.2588 9.1023 -1.2642 C 0 0 0 0 0 0 -2.4230 9.1018 0.0284 C 0 0 0 0 0 0 -0.9244 9.2530 -0.2457 C 0 0 0 0 0 0 -0.5292 10.1215 -1.0192 O 0 0 0 0 0 0 -0.1147 8.3869 0.3828 N 0 0 0 0 0 0 1.3024 8.3138 0.2993 C 0 0 0 0 0 0 2.1014 9.4807 0.2950 C 0 0 0 0 0 0 3.5050 9.3821 0.2799 C 0 0 0 0 0 0 4.1207 8.1174 0.2746 C 0 0 0 0 0 0 3.3338 6.9507 0.2801 C 0 0 0 0 0 0 1.9216 7.0403 0.2985 C 0 0 0 0 0 0 1.0904 5.8900 0.2371 N 0 0 0 0 0 0 1.3159 4.6600 0.7203 C 0 0 0 0 0 0 2.3298 4.3152 1.3229 O 0 0 0 0 0 0 0.2161 3.7055 0.4932 C 0 0 0 0 0 0 0.1205 2.3696 0.7889 C 0 0 0 0 0 0 -1.1683 1.9417 0.3592 C 0 0 0 0 0 0 -1.7477 3.0599 -0.1605 C 0 0 0 0 0 0 -0.9380 4.1461 -0.0956 O 0 0 0 0 0 0 -3.6062 3.1446 -0.9417 Br 0 0 0 0 0 0 -5.1597 9.6782 -0.3630 H 0 0 0 0 0 0 -5.3186 8.9045 -1.9358 H 0 0 0 0 0 0 -4.9440 7.9337 -0.5162 H 0 0 0 0 0 0 -3.1169 10.0472 -1.7921 H 0 0 0 0 0 0 -2.8979 8.3231 -1.9374 H 0 0 0 0 0 0 -2.6105 8.1844 0.5872 H 0 0 0 0 0 0 -2.7322 9.9281 0.6694 H 0 0 0 0 0 0 -0.5593 7.6836 0.9490 H 0 0 0 0 0 0 1.6455 10.4605 0.3091 H 0 0 0 0 0 0 4.1079 10.2787 0.2738 H 0 0 0 0 0 0 5.1984 8.0403 0.2598 H 0 0 0 0 0 0 3.8314 5.9920 0.2564 H 0 0 0 0 0 0 0.1946 6.0120 -0.2078 H 0 0 0 0 0 0 0.8955 1.7819 1.2606 H 0 0 0 0 0 0 -1.6112 0.9585 0.4223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01121160 > -7.80597 > 0.000109285 > 1 > ZINC01121160-635 $$$$ ZINC01121697 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.9332 6.1393 2.2538 C 0 0 0 0 0 0 0.5476 6.4049 2.0952 O 0 0 0 0 0 0 -0.2540 5.4313 1.5326 C 0 0 0 0 0 0 0.2084 4.1445 1.1597 C 0 0 0 0 0 0 -0.6699 3.1920 0.5848 C 0 0 0 0 0 0 -2.0210 3.5474 0.3842 C 0 0 0 0 0 0 -2.4886 4.8213 0.7523 C 0 0 0 0 0 0 -1.6112 5.7643 1.3349 C 0 0 0 0 0 0 -1.9965 7.0763 1.7208 N 0 0 0 0 0 0 -3.2187 7.5838 1.9465 C 0 0 0 0 0 0 -4.2686 6.9605 1.8075 O 0 0 0 0 0 0 -3.2770 9.0395 2.4194 C 0 0 0 0 0 0 -2.8960 9.1591 3.8959 C 0 0 0 0 0 0 -3.8797 8.8081 4.8495 C 0 0 0 0 0 0 -3.6263 8.9243 6.2276 C 0 0 0 0 0 0 -2.3827 9.4028 6.6720 C 0 0 0 0 0 0 -1.3949 9.7556 5.7344 C 0 0 0 0 0 0 -1.6269 9.6341 4.3445 C 0 0 0 0 0 0 -0.5346 10.0096 3.4234 N 0 3 0 0 0 0 -0.3362 9.3115 2.4344 O 0 0 0 0 0 0 0.1468 10.9861 3.7149 O 0 5 0 0 0 0 -3.1222 2.4204 -0.3242 Cl 0 0 0 0 0 0 -0.2831 1.9241 0.1999 O 0 0 0 0 0 0 1.0673 1.5329 0.3962 C 0 0 0 0 0 0 2.4199 7.0186 2.6758 H 0 0 0 0 0 0 2.1040 5.3079 2.9390 H 0 0 0 0 0 0 2.4116 5.9262 1.2969 H 0 0 0 0 0 0 1.2417 3.8863 1.3158 H 0 0 0 0 0 0 -3.5265 5.0515 0.5689 H 0 0 0 0 0 0 -1.2150 7.6896 1.9283 H 0 0 0 0 0 0 -2.6759 9.6774 1.7735 H 0 0 0 0 0 0 -4.3002 9.3975 2.2958 H 0 0 0 0 0 0 -4.8437 8.4425 4.5213 H 0 0 0 0 0 0 -4.3892 8.6495 6.9425 H 0 0 0 0 0 0 -2.1857 9.4978 7.7304 H 0 0 0 0 0 0 -0.4394 10.1201 6.0842 H 0 0 0 0 0 0 1.1980 0.5092 0.0455 H 0 0 0 0 0 0 1.3403 1.5561 1.4520 H 0 0 0 0 0 0 1.7523 2.1645 -0.1710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01121697 > 22.6328 > 6.50595e-05 > 1 > ZINC01121697-636 $$$$ ZINC01122413 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.2675 -2.0902 0.9659 C 0 0 0 0 0 0 0.7859 -1.2552 -0.2322 C 0 0 0 0 0 0 0.7551 -2.0980 -1.5182 C 0 0 0 0 0 0 -0.5994 -0.6586 0.0521 C 0 0 0 0 0 0 -1.5495 -1.4122 0.2501 O 0 0 0 0 0 0 -0.6773 0.6831 0.0455 N 0 0 0 0 0 0 -1.8031 1.5181 0.2820 C 0 0 0 0 0 0 -1.7410 2.8430 -0.1969 C 0 0 0 0 0 0 -2.8106 3.7329 0.0173 C 0 0 0 0 0 0 -3.9558 3.3212 0.7302 C 0 0 0 0 0 0 -4.0188 1.9936 1.2153 C 0 0 0 0 0 0 -2.9500 1.1030 0.9984 C 0 0 0 0 0 0 -4.9991 4.2726 0.8914 N 0 0 0 0 0 0 -6.0425 4.2706 1.7370 C 0 0 0 0 0 0 -6.2786 3.4013 2.5730 O 0 0 0 0 0 0 -6.9302 5.4415 1.6150 C 0 0 0 0 0 0 -8.0732 5.7640 2.3014 C 0 0 0 0 0 0 -8.5306 7.0092 1.7835 C 0 0 0 0 0 0 -7.6218 7.3378 0.8232 C 0 0 0 0 0 0 -6.6391 6.4115 0.6945 O 0 0 0 0 0 0 -7.6885 9.0088 -0.3063 Br 0 0 0 0 0 0 2.2749 -2.4724 0.8014 H 0 0 0 0 0 0 1.2846 -1.4970 1.8811 H 0 0 0 0 0 0 0.6127 -2.9453 1.1419 H 0 0 0 0 0 0 1.4961 -0.4408 -0.3803 H 0 0 0 0 0 0 0.4080 -1.5107 -2.3691 H 0 0 0 0 0 0 1.7459 -2.4808 -1.7631 H 0 0 0 0 0 0 0.0851 -2.9532 -1.4152 H 0 0 0 0 0 0 0.1734 1.1570 -0.2082 H 0 0 0 0 0 0 -0.8751 3.1886 -0.7420 H 0 0 0 0 0 0 -2.7376 4.7393 -0.3683 H 0 0 0 0 0 0 -4.8792 1.6264 1.7542 H 0 0 0 0 0 0 -3.0331 0.1032 1.3983 H 0 0 0 0 0 0 -4.9458 5.0998 0.3177 H 0 0 0 0 0 0 -8.5166 5.1631 3.0830 H 0 0 0 0 0 0 -9.3988 7.5840 2.0704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01122413 > -2.78721 > 0.000119177 > 1 > ZINC01122413-637 $$$$ ZINC01124240 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.2420 1.5284 -0.4798 C 0 0 0 0 0 0 -0.9505 2.1410 -0.2092 N 0 0 0 0 0 0 0.1939 1.5741 0.2366 C 0 0 0 0 0 0 1.1997 2.4506 0.3312 N 0 0 0 0 0 0 0.6840 3.6667 -0.0482 N 0 0 0 0 0 0 -0.5925 3.4320 -0.3518 C 0 0 0 0 0 0 -1.7300 4.6606 -0.9039 S 0 0 0 0 0 0 -0.7654 6.1469 -0.4991 C 0 0 0 0 0 0 -1.5790 7.3640 -0.8151 C 0 0 0 0 0 0 -2.0988 7.7167 -2.0374 C 0 0 0 0 0 0 -2.9905 9.2119 -1.9657 S 0 0 0 0 0 0 -2.6141 9.2957 -0.2534 C 0 0 0 0 0 0 -1.8860 8.2793 0.1963 N 0 0 0 0 0 0 -3.0453 10.3302 0.5437 N 0 0 0 0 0 0 0.3660 0.1632 0.5778 C 0 0 0 0 0 0 1.4781 -0.5478 0.0811 C 0 0 0 0 0 0 1.6562 -1.9095 0.3965 C 0 0 0 0 0 0 0.7204 -2.5819 1.2213 C 0 0 0 0 0 0 -0.3842 -1.8637 1.7202 C 0 0 0 0 0 0 -0.5621 -0.5023 1.4062 C 0 0 0 0 0 0 0.8134 -3.9085 1.5795 O 0 0 0 0 0 0 1.9321 -4.6506 1.1165 C 0 0 0 0 0 0 -2.8867 1.6326 0.3929 H 0 0 0 0 0 0 -2.7178 2.0120 -1.3331 H 0 0 0 0 0 0 -2.1206 0.4716 -0.7174 H 0 0 0 0 0 0 -0.4923 6.1228 0.5569 H 0 0 0 0 0 0 0.1629 6.1491 -1.0711 H 0 0 0 0 0 0 -2.0153 7.1801 -2.9696 H 0 0 0 0 0 0 -2.9723 10.2150 1.5424 H 0 0 0 0 0 0 -3.7809 10.9334 0.2112 H 0 0 0 0 0 0 2.2002 -0.0421 -0.5444 H 0 0 0 0 0 0 2.5213 -2.4138 -0.0058 H 0 0 0 0 0 0 -1.0991 -2.3656 2.3559 H 0 0 0 0 0 0 -1.4093 0.0309 1.8113 H 0 0 0 0 0 0 2.8697 -4.2259 1.4779 H 0 0 0 0 0 0 1.8669 -5.6716 1.4922 H 0 0 0 0 0 0 1.9536 -4.7013 0.0271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 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 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 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01124240 > -24.0215 > 0.000102183 > 1 > ZINC01124240-638 $$$$ ZINC01126982 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.6478 3.3224 0.5491 C 0 0 0 0 0 0 1.7555 1.8598 0.1701 C 0 0 0 0 0 0 1.2393 1.4078 -1.0603 C 0 0 0 0 0 0 1.3387 0.0491 -1.4168 C 0 0 0 0 0 0 1.9551 -0.8768 -0.5409 C 0 0 0 0 0 0 2.4788 -0.4140 0.6853 C 0 0 0 0 0 0 2.3786 0.9447 1.0411 C 0 0 0 0 0 0 2.1088 -2.2598 -0.8300 N 0 0 0 0 0 0 1.5355 -3.0212 -1.7774 C 0 0 0 0 0 0 0.7178 -2.6228 -2.6036 O 0 0 0 0 0 0 1.9437 -4.4965 -1.7815 C 0 0 0 0 0 0 2.9857 -4.7150 -0.8280 O 0 0 0 0 0 0 3.5076 -5.9863 -0.7073 C 0 0 0 0 0 0 3.0119 -7.1067 -1.4224 C 0 0 0 0 0 0 3.5903 -8.3781 -1.2496 C 0 0 0 0 0 0 4.6676 -8.5476 -0.3640 C 0 0 0 0 0 0 5.1674 -7.4454 0.3495 C 0 0 0 0 0 0 4.5938 -6.1638 0.1844 C 0 0 0 0 0 0 5.1366 -4.9641 0.9513 C 0 0 0 0 0 0 6.1819 -5.2703 1.8551 O 0 0 0 0 0 0 5.4943 -10.3731 -0.1201 Br 0 0 0 0 0 0 0.7490 3.7691 0.1228 H 0 0 0 0 0 0 1.6010 3.4431 1.6317 H 0 0 0 0 0 0 2.5134 3.8718 0.1784 H 0 0 0 0 0 0 0.7649 2.1001 -1.7408 H 0 0 0 0 0 0 0.9389 -0.2544 -2.3723 H 0 0 0 0 0 0 2.9586 -1.0978 1.3697 H 0 0 0 0 0 0 2.7819 1.2808 1.9854 H 0 0 0 0 0 0 2.7194 -2.7849 -0.2228 H 0 0 0 0 0 0 1.0647 -5.0948 -1.5373 H 0 0 0 0 0 0 2.2777 -4.7618 -2.7858 H 0 0 0 0 0 0 2.1860 -7.0238 -2.1119 H 0 0 0 0 0 0 3.2094 -9.2282 -1.7960 H 0 0 0 0 0 0 5.9970 -7.5957 1.0244 H 0 0 0 0 0 0 5.4965 -4.2248 0.2344 H 0 0 0 0 0 0 4.3196 -4.5023 1.5073 H 0 0 0 0 0 0 6.4710 -4.4727 2.2722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01126982 > 5.79738 > 8.90652e-05 > 1 > ZINC01126982-639 $$$$ ZINC01126995 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.6761 2.8819 -5.1577 C 0 0 0 0 0 0 2.2252 2.1545 -3.9452 C 0 0 0 0 0 0 1.7259 2.4578 -2.6607 C 0 0 0 0 0 0 2.2337 1.7840 -1.5359 C 0 0 0 0 0 0 3.2396 0.8115 -1.6799 C 0 0 0 0 0 0 3.7393 0.5085 -2.9618 C 0 0 0 0 0 0 3.2352 1.1771 -4.1075 C 0 0 0 0 0 0 3.6729 0.9322 -5.3914 O 0 0 0 0 0 0 4.7003 -0.0291 -5.5834 C 0 0 0 0 0 0 1.5696 2.1584 0.0855 S 0 0 0 0 0 0 1.3025 3.6001 0.1800 O 0 0 0 0 0 0 2.3320 1.4451 1.1206 O 0 0 0 0 0 0 0.0059 1.4319 0.0589 N 0 0 0 0 0 0 -0.3553 0.1878 -0.3071 C 0 0 0 0 0 0 0.5334 -0.9058 -0.2011 C 0 0 0 0 0 0 0.1271 -2.1954 -0.5961 C 0 0 0 0 0 0 -1.1726 -2.4032 -1.0956 C 0 0 0 0 0 0 -2.0663 -1.3211 -1.1936 C 0 0 0 0 0 0 -1.6606 -0.0318 -0.7975 C 0 0 0 0 0 0 -3.9325 -1.6158 -1.9055 Br 0 0 0 0 0 0 2.4784 3.4096 -5.6742 H 0 0 0 0 0 0 1.2334 2.1699 -5.8548 H 0 0 0 0 0 0 0.9127 3.6094 -4.8817 H 0 0 0 0 0 0 0.9561 3.2030 -2.5228 H 0 0 0 0 0 0 3.6226 0.3040 -0.8067 H 0 0 0 0 0 0 4.5107 -0.2422 -3.0382 H 0 0 0 0 0 0 5.6151 0.2550 -5.0616 H 0 0 0 0 0 0 4.3863 -1.0199 -5.2525 H 0 0 0 0 0 0 4.9351 -0.0964 -6.6456 H 0 0 0 0 0 0 -0.7293 2.1151 0.1394 H 0 0 0 0 0 0 1.5291 -0.7744 0.1969 H 0 0 0 0 0 0 0.8121 -3.0263 -0.5095 H 0 0 0 0 0 0 -1.4892 -3.3906 -1.3989 H 0 0 0 0 0 0 -2.3641 0.7829 -0.8834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC01126995 > -7.70681 > 0.000106716 > 1 > ZINC01126995-640 $$$$ ZINC01127667 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.8996 0.3367 3.1841 C 0 0 0 0 0 0 -1.8954 0.0118 1.6808 C 0 0 0 0 0 0 -2.8944 -1.1057 1.3440 C 0 0 0 0 0 0 -2.1508 1.2604 0.8301 C 0 0 0 0 0 0 -3.3514 1.9807 1.0256 C 0 0 0 0 0 0 -3.6241 3.1475 0.2880 C 0 0 0 0 0 0 -2.6963 3.6086 -0.6615 C 0 0 0 0 0 0 -1.5001 2.9001 -0.8717 C 0 0 0 0 0 0 -1.2185 1.7295 -0.1350 C 0 0 0 0 0 0 -0.0647 1.0804 -0.3632 N 0 0 0 0 0 0 1.5235 1.7312 -0.2855 S 0 0 0 0 0 0 2.3825 0.5814 0.0281 O 0 0 0 0 0 0 1.7029 2.5262 -1.5089 O 0 0 0 0 0 0 1.4370 2.8074 1.1376 C 0 0 0 0 0 0 1.3258 4.1995 0.9692 C 0 0 0 0 0 0 1.2100 5.0309 2.1012 C 0 0 0 0 0 0 1.1970 4.4694 3.4048 C 0 0 0 0 0 0 1.3079 3.0669 3.5478 C 0 0 0 0 0 0 1.4331 2.2371 2.4206 C 0 0 0 0 0 0 1.2689 2.2241 5.3837 Br 0 0 0 0 0 0 1.0767 5.2125 4.5592 O 0 0 0 0 0 0 0.9643 6.6235 4.4474 C 0 0 0 0 0 0 -2.8732 0.6885 3.5251 H 0 0 0 0 0 0 -1.6462 -0.5432 3.7763 H 0 0 0 0 0 0 -1.1689 1.1100 3.4217 H 0 0 0 0 0 0 -0.9039 -0.3832 1.4654 H 0 0 0 0 0 0 -3.9205 -0.8114 1.5655 H 0 0 0 0 0 0 -2.8468 -1.3663 0.2861 H 0 0 0 0 0 0 -2.6810 -2.0099 1.9147 H 0 0 0 0 0 0 -4.0759 1.6401 1.7506 H 0 0 0 0 0 0 -4.5470 3.6864 0.4494 H 0 0 0 0 0 0 -2.9036 4.5002 -1.2351 H 0 0 0 0 0 0 -0.8016 3.2566 -1.6161 H 0 0 0 0 0 0 -0.0697 0.0994 -0.1411 H 0 0 0 0 0 0 1.3215 4.6191 -0.0269 H 0 0 0 0 0 0 1.1247 6.0948 1.9417 H 0 0 0 0 0 0 1.5113 1.1663 2.5344 H 0 0 0 0 0 0 0.8805 7.0566 5.4441 H 0 0 0 0 0 0 1.8453 7.0580 3.9731 H 0 0 0 0 0 0 0.0725 6.9099 3.8883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01127667 > -18.014 > 4.23939e-05 > 1 > ZINC01127667-641 $$$$ ZINC01131545 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.8399 3.3682 -1.8732 C 0 0 0 0 0 0 1.6117 3.9124 -1.1256 C 0 0 0 0 0 0 1.3657 3.2562 0.2518 C 0 0 0 0 0 0 0.1813 3.8656 1.0313 C 0 0 0 0 0 0 0.3851 5.3280 1.4573 C 0 0 0 0 0 0 1.2417 1.7643 0.1612 C 0 0 0 0 0 0 0.2402 1.1580 -0.4886 N 0 0 0 0 0 0 0.3360 -0.2250 -0.4361 N 0 0 0 0 0 0 1.4048 -0.6253 0.2615 C 0 0 0 0 0 0 2.4105 0.6686 0.8911 S 0 0 0 0 0 0 1.7627 -1.9805 0.4465 N 0 0 0 0 0 0 1.0048 -3.0780 0.2975 C 0 0 0 0 0 0 -0.1900 -3.0892 0.0162 O 0 0 0 0 0 0 1.7520 -4.3577 0.5279 C 0 0 0 0 0 0 2.9192 -4.6233 -0.2265 C 0 0 0 0 0 0 3.6290 -5.8267 -0.0496 C 0 0 0 0 0 0 3.1761 -6.7773 0.8833 C 0 0 0 0 0 0 2.0155 -6.5213 1.6376 C 0 0 0 0 0 0 1.3002 -5.3193 1.4667 C 0 0 0 0 0 0 -0.3191 -5.0040 2.6388 Br 0 0 0 0 0 0 3.7483 3.4830 -1.2813 H 0 0 0 0 0 0 2.7258 2.3114 -2.1174 H 0 0 0 0 0 0 2.9868 3.9029 -2.8121 H 0 0 0 0 0 0 0.7282 3.7754 -1.7513 H 0 0 0 0 0 0 1.7338 4.9883 -1.0061 H 0 0 0 0 0 0 2.2578 3.4433 0.8508 H 0 0 0 0 0 0 -0.7348 3.7705 0.4462 H 0 0 0 0 0 0 0.0179 3.2758 1.9347 H 0 0 0 0 0 0 1.2981 5.4496 2.0408 H 0 0 0 0 0 0 0.4408 5.9961 0.5981 H 0 0 0 0 0 0 -0.4476 5.6668 2.0746 H 0 0 0 0 0 0 2.6990 -2.1445 0.7726 H 0 0 0 0 0 0 3.2630 -3.9122 -0.9645 H 0 0 0 0 0 0 4.5147 -6.0261 -0.6368 H 0 0 0 0 0 0 3.7152 -7.7038 1.0197 H 0 0 0 0 0 0 1.6682 -7.2475 2.3580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC01131545 > 3.37921 > 0.000150305 > 1 > ZINC01131545-642 $$$$ ZINC01131608 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.9365 2.1501 0.7871 C 0 0 0 0 0 0 3.6564 2.2960 -0.0209 C 0 0 0 0 0 0 3.5806 3.3175 -0.9909 C 0 0 0 0 0 0 2.4103 3.4943 -1.7480 C 0 0 0 0 0 0 1.3072 2.6476 -1.5423 C 0 0 0 0 0 0 1.3630 1.6177 -0.5745 C 0 0 0 0 0 0 2.5456 1.4343 0.1939 C 0 0 0 0 0 0 2.6077 0.3877 1.2328 N 0 3 0 0 0 0 3.4384 -0.5048 1.1005 O 0 0 0 0 0 0 1.8564 0.5037 2.1964 O 0 5 0 0 0 0 0.1865 0.6997 -0.4113 C 0 0 0 0 0 0 0.3434 -0.5182 -0.3902 O 0 0 0 0 0 0 -0.9913 1.3313 -0.2917 N 0 0 0 0 0 0 -2.3033 0.8081 -0.1458 C 0 0 0 0 0 0 -2.5896 -0.5346 0.2017 C 0 0 0 0 0 0 -3.9282 -0.9784 0.3366 C 0 0 0 0 0 0 -4.9722 -0.0527 0.1263 C 0 0 0 0 0 0 -4.6908 1.2849 -0.2065 C 0 0 0 0 0 0 -3.3544 1.7289 -0.3423 C 0 0 0 0 0 0 -3.0003 3.0258 -0.6618 O 0 0 0 0 0 0 -4.0386 3.9758 -0.8580 C 0 0 0 0 0 0 -6.6209 -0.5449 0.2790 Cl 0 0 0 0 0 0 -4.2796 -2.2712 0.6677 O 0 0 0 0 0 0 -3.2458 -3.2258 0.8630 C 0 0 0 0 0 0 4.7203 2.1219 1.8557 H 0 0 0 0 0 0 5.4532 1.2285 0.5163 H 0 0 0 0 0 0 5.6197 2.9810 0.6098 H 0 0 0 0 0 0 4.4229 3.9735 -1.1604 H 0 0 0 0 0 0 2.3632 4.2750 -2.4943 H 0 0 0 0 0 0 0.4231 2.7801 -2.1505 H 0 0 0 0 0 0 -0.9579 2.3371 -0.3651 H 0 0 0 0 0 0 -1.7806 -1.2241 0.3749 H 0 0 0 0 0 0 -5.5274 1.9498 -0.3512 H 0 0 0 0 0 0 -4.6412 4.1008 0.0428 H 0 0 0 0 0 0 -3.6001 4.9447 -1.0967 H 0 0 0 0 0 0 -4.6857 3.6941 -1.6899 H 0 0 0 0 0 0 -2.6433 -3.3533 -0.0376 H 0 0 0 0 0 0 -2.5980 -2.9484 1.6958 H 0 0 0 0 0 0 -3.6898 -4.1924 1.1006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 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 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01131608 > 13.4063 > 6.05702e-05 > 1 > ZINC01131608-643 $$$$ ZINC01134533 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1920 -0.9309 2.2124 C 0 0 0 0 0 0 2.0083 0.0211 2.2795 C 0 0 0 0 0 0 1.3009 0.0871 3.2847 O 0 0 0 0 0 0 1.8622 0.7353 1.1437 O 0 0 0 0 0 0 0.8464 1.6528 1.0170 C 0 0 0 0 0 0 -0.5116 1.2685 1.0787 C 0 0 0 0 0 0 -1.5264 2.2312 0.9278 C 0 0 0 0 0 0 -1.1922 3.5794 0.6993 C 0 0 0 0 0 0 0.1590 3.9767 0.6076 C 0 0 0 0 0 0 1.1747 3.0024 0.7724 C 0 0 0 0 0 0 0.4159 5.3579 0.3839 N 0 0 0 0 0 0 1.5421 5.9621 -0.0346 C 0 0 0 0 0 0 2.5894 5.3863 -0.3215 O 0 0 0 0 0 0 1.4198 7.4536 -0.1612 C 0 0 0 0 0 0 0.3643 7.9874 -0.9349 C 0 0 0 0 0 0 0.2300 9.3753 -1.1007 C 0 0 0 0 0 0 1.1512 10.2452 -0.4959 C 0 0 0 0 0 0 2.2086 9.7265 0.2744 C 0 0 0 0 0 0 2.3588 8.3264 0.4510 C 0 0 0 0 0 0 3.3622 7.7761 1.2217 O 0 0 0 0 0 0 4.4137 8.6153 1.6761 C 0 0 0 0 0 0 -1.2877 10.1154 -2.2060 Br 0 0 0 0 0 0 4.1136 -0.3732 2.0488 H 0 0 0 0 0 0 3.2825 -1.4878 3.1448 H 0 0 0 0 0 0 3.0602 -1.6386 1.3946 H 0 0 0 0 0 0 -0.7749 0.2354 1.2550 H 0 0 0 0 0 0 -2.5630 1.9332 0.9892 H 0 0 0 0 0 0 -1.9875 4.3021 0.5873 H 0 0 0 0 0 0 2.2204 3.2668 0.7284 H 0 0 0 0 0 0 -0.3578 5.9823 0.5398 H 0 0 0 0 0 0 -0.3411 7.3329 -1.4259 H 0 0 0 0 0 0 1.0448 11.3123 -0.6244 H 0 0 0 0 0 0 2.8902 10.4298 0.7270 H 0 0 0 0 0 0 5.1678 8.0058 2.1741 H 0 0 0 0 0 0 4.9019 9.1303 0.8475 H 0 0 0 0 0 0 4.0541 9.3484 2.3991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01134533 > 14.5614 > 0.000146855 > 1 > ZINC01134533-644 $$$$ ZINC01138951 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.0828 2.7489 5.9791 C 0 0 0 0 0 0 -0.0797 3.2886 4.5681 C 0 0 0 0 0 0 0.7113 4.3877 4.1733 C 0 0 0 0 0 0 0.5836 4.9308 2.8836 C 0 0 0 0 0 0 -0.3379 4.3778 1.9791 C 0 0 0 0 0 0 -1.1303 3.2731 2.3543 C 0 0 0 0 0 0 -1.0035 2.7176 3.6536 C 0 0 0 0 0 0 -1.8557 1.5164 4.0544 C 0 0 0 0 0 0 -2.0086 2.7548 1.4791 N 0 0 0 0 0 0 -1.7418 2.3544 -0.1714 S 0 0 0 0 0 0 -1.7262 3.6272 -0.9067 O 0 0 0 0 0 0 -2.7251 1.3023 -0.4625 O 0 0 0 0 0 0 -0.1045 1.6386 -0.1526 C 0 0 0 0 0 0 0.9982 2.3786 -0.6172 C 0 0 0 0 0 0 2.2884 1.8143 -0.5640 C 0 0 0 0 0 0 2.4787 0.5085 -0.0412 C 0 0 0 0 0 0 1.3550 -0.2152 0.4206 C 0 0 0 0 0 0 0.0666 0.3440 0.3638 C 0 0 0 0 0 0 1.5848 -2.0724 1.1828 Br 0 0 0 0 0 0 3.7071 -0.1098 0.0497 O 0 0 0 0 0 0 4.8539 0.5921 -0.4064 C 0 0 0 0 0 0 -0.8833 2.6805 6.4800 H 0 0 0 0 0 0 0.5391 1.7589 5.9588 H 0 0 0 0 0 0 0.7195 3.3963 6.5827 H 0 0 0 0 0 0 1.4184 4.8278 4.8622 H 0 0 0 0 0 0 1.1844 5.7793 2.5908 H 0 0 0 0 0 0 -0.4413 4.8195 0.9982 H 0 0 0 0 0 0 -1.9758 0.8192 3.2252 H 0 0 0 0 0 0 -1.4149 0.9427 4.8678 H 0 0 0 0 0 0 -2.8441 1.8498 4.3711 H 0 0 0 0 0 0 -2.7436 2.2007 1.8842 H 0 0 0 0 0 0 0.8478 3.3759 -1.0056 H 0 0 0 0 0 0 3.1152 2.4057 -0.9262 H 0 0 0 0 0 0 -0.7881 -0.2110 0.7200 H 0 0 0 0 0 0 5.0096 1.5123 0.1582 H 0 0 0 0 0 0 5.7360 -0.0327 -0.2661 H 0 0 0 0 0 0 4.7824 0.8260 -1.4695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01138951 > -22.2923 > 6.78078e-05 > 1 > ZINC01138951-645 $$$$ ZINC01139273 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.3133 -4.7868 3.1960 C 0 0 0 0 0 0 3.1444 -3.6569 2.5791 C 0 0 0 0 0 0 2.2829 -2.6757 1.8081 C 0 0 0 0 0 0 1.7199 -1.5610 2.4614 C 0 0 0 0 0 0 0.9158 -0.6529 1.7467 C 0 0 0 0 0 0 0.6700 -0.8481 0.3701 C 0 0 0 0 0 0 1.2216 -1.9734 -0.2768 C 0 0 0 0 0 0 2.0270 -2.8812 0.4374 C 0 0 0 0 0 0 -0.0847 0.0080 -0.3408 N 0 0 0 0 0 0 -0.3000 1.7038 -0.1296 S 0 0 0 0 0 0 -0.8185 2.1763 -1.4203 O 0 0 0 0 0 0 -1.0607 1.8700 1.1172 O 0 0 0 0 0 0 1.3675 2.3096 0.0877 C 0 0 0 0 0 0 1.8087 2.7350 1.3543 C 0 0 0 0 0 0 3.1332 3.1886 1.5153 C 0 0 0 0 0 0 4.0209 3.2159 0.4082 C 0 0 0 0 0 0 3.5544 2.7844 -0.8552 C 0 0 0 0 0 0 2.2326 2.3343 -1.0183 C 0 0 0 0 0 0 4.7895 2.8027 -2.4543 Br 0 0 0 0 0 0 5.3296 3.6413 0.4849 O 0 0 0 0 0 0 5.8239 4.0895 1.7382 C 0 0 0 0 0 0 1.5689 -4.3940 3.8892 H 0 0 0 0 0 0 1.7867 -5.3525 2.4268 H 0 0 0 0 0 0 2.9474 -5.4822 3.7462 H 0 0 0 0 0 0 3.9019 -4.0727 1.9134 H 0 0 0 0 0 0 3.6862 -3.1237 3.3615 H 0 0 0 0 0 0 1.8947 -1.4026 3.5157 H 0 0 0 0 0 0 0.4793 0.1826 2.2737 H 0 0 0 0 0 0 1.0405 -2.1493 -1.3272 H 0 0 0 0 0 0 2.4453 -3.7381 -0.0708 H 0 0 0 0 0 0 -0.3936 -0.3095 -1.2446 H 0 0 0 0 0 0 1.1295 2.7091 2.1946 H 0 0 0 0 0 0 3.4436 3.5080 2.4982 H 0 0 0 0 0 0 1.8806 2.0053 -1.9845 H 0 0 0 0 0 0 5.2673 4.9547 2.1008 H 0 0 0 0 0 0 5.7912 3.2969 2.4869 H 0 0 0 0 0 0 6.8650 4.3922 1.6254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01139273 > -20.3875 > 7.50735e-05 > 1 > ZINC01139273-646 $$$$ ZINC01140910 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.4490 7.2269 -4.1500 C 0 0 0 0 0 0 2.5428 5.7191 -3.8941 C 0 0 0 0 0 0 1.4643 5.2377 -2.9430 C 0 0 0 0 0 0 0.2164 4.8112 -3.4464 C 0 0 0 0 0 0 -0.7869 4.3661 -2.5626 C 0 0 0 0 0 0 -0.5383 4.3492 -1.1764 C 0 0 0 0 0 0 0.7004 4.7832 -0.6669 C 0 0 0 0 0 0 1.7032 5.2265 -1.5518 C 0 0 0 0 0 0 -1.8015 3.7470 -0.0538 S 0 0 0 0 0 0 -3.1023 3.7523 -0.7381 O 0 0 0 0 0 0 -1.6294 4.3596 1.2712 O 0 0 0 0 0 0 -1.4310 2.0736 0.1364 N 0 0 0 0 0 0 -0.2207 1.4997 0.0281 C 0 0 0 0 0 0 0.0882 0.7558 -1.1381 C 0 0 0 0 0 0 1.3666 0.1784 -1.2820 C 0 0 0 0 0 0 2.3309 0.3267 -0.2706 C 0 0 0 0 0 0 2.0173 1.0388 0.8995 C 0 0 0 0 0 0 0.7424 1.6184 1.0632 C 0 0 0 0 0 0 0.4328 2.3341 2.3683 C 0 0 0 0 0 0 4.1608 -0.4955 -0.4932 Br 0 0 0 0 0 0 -0.9346 0.5718 -2.2483 C 0 0 0 0 0 0 1.4872 7.4924 -4.5898 H 0 0 0 0 0 0 2.5589 7.7908 -3.2231 H 0 0 0 0 0 0 3.2309 7.5559 -4.8347 H 0 0 0 0 0 0 3.5228 5.4718 -3.4835 H 0 0 0 0 0 0 2.4622 5.1760 -4.8367 H 0 0 0 0 0 0 0.0241 4.8271 -4.5098 H 0 0 0 0 0 0 -1.7452 4.0392 -2.9387 H 0 0 0 0 0 0 0.8731 4.7700 0.3986 H 0 0 0 0 0 0 2.6535 5.5590 -1.1589 H 0 0 0 0 0 0 -2.1686 1.5361 -0.2863 H 0 0 0 0 0 0 1.6208 -0.3824 -2.1692 H 0 0 0 0 0 0 2.7626 1.1287 1.6759 H 0 0 0 0 0 0 1.0438 1.9444 3.1825 H 0 0 0 0 0 0 0.6318 3.4010 2.2794 H 0 0 0 0 0 0 -0.6110 2.2032 2.6555 H 0 0 0 0 0 0 -1.3003 1.5347 -2.6037 H 0 0 0 0 0 0 -0.5063 0.0454 -3.1017 H 0 0 0 0 0 0 -1.7841 -0.0095 -1.8890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 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 21 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01140910 > -19.0703 > 5.86332e-05 > 1 > ZINC01140910-647 $$$$ ZINC01140954 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.1979 -3.1924 -3.3657 C 0 0 0 0 0 0 3.5207 -1.7956 -2.9618 C 0 0 0 0 0 0 4.6734 -1.0627 -2.9309 C 0 0 0 0 0 0 4.3151 0.2199 -2.4301 C 0 0 0 0 0 0 2.9691 0.1839 -2.1908 C 0 0 0 0 0 0 2.4746 -1.0467 -2.5171 O 0 0 0 0 0 0 2.0684 1.2059 -1.6627 C 0 0 0 0 0 0 2.4660 2.3262 -1.3442 O 0 0 0 0 0 0 0.5821 0.8622 -1.5218 C 0 0 0 0 0 0 0.1308 0.3395 -0.1350 C 0 0 1 0 0 0 -1.1432 -0.4662 -0.2446 C 0 0 0 0 0 0 -2.4087 -0.0499 -0.6953 C 0 0 0 0 0 0 -3.4584 -1.0007 -0.7121 C 0 0 0 0 0 0 -3.2273 -2.3323 -0.2764 C 0 0 0 0 0 0 -1.9515 -2.7285 0.1820 C 0 0 0 0 0 0 -0.9297 -1.7684 0.1849 C 0 0 0 0 0 0 0.3922 -1.9080 0.6064 N 0 0 0 0 0 0 1.0404 -0.7463 0.4944 C 0 0 0 0 0 0 2.1731 -0.5205 0.9112 O 0 0 0 0 0 0 -1.5999 -4.6135 0.8136 Br 0 0 0 0 0 0 -4.8377 -0.5898 -1.1854 C 0 0 0 0 0 0 -0.0085 1.4103 0.7787 O 0 0 0 0 0 0 2.7467 -3.7387 -2.5374 H 0 0 0 0 0 0 2.4967 -3.2009 -4.2001 H 0 0 0 0 0 0 4.0966 -3.7271 -3.6733 H 0 0 0 0 0 0 5.6545 -1.4065 -3.2258 H 0 0 0 0 0 0 4.9577 1.0711 -2.2553 H 0 0 0 0 0 0 0.3570 0.1053 -2.2724 H 0 0 0 0 0 0 -0.0078 1.7351 -1.7978 H 0 0 0 0 0 0 -2.5651 0.9728 -1.0090 H 0 0 0 0 0 0 -4.0297 -3.0553 -0.2844 H 0 0 0 0 0 0 0.7584 -2.7471 1.0278 H 0 0 0 0 0 0 -5.4348 -0.2378 -0.3436 H 0 0 0 0 0 0 -4.7755 0.2136 -1.9201 H 0 0 0 0 0 0 -5.3584 -1.4285 -1.6488 H 0 0 0 0 0 0 0.8686 1.6613 1.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01140954 > 10_R_22_18_11_9 > -0.0340735 > 7.55536e-05 > 1 > 10_R_22_18_11_9 > 10_R_22_18_11_9 > ZINC01140954-648 $$$$ ZINC01140955 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.0121 -1.8924 -5.1765 C 0 0 0 0 0 0 -1.2143 -2.6866 -3.9328 C 0 0 0 0 0 0 -1.2980 -4.0245 -3.6684 C 0 0 0 0 0 0 -1.4904 -4.1402 -2.2634 C 0 0 0 0 0 0 -1.5127 -2.8665 -1.7659 C 0 0 0 0 0 0 -1.3473 -1.9702 -2.7830 O 0 0 0 0 0 0 -1.6661 -2.3822 -0.3960 C 0 0 0 0 0 0 -1.8076 -3.1488 0.5564 O 0 0 0 0 0 0 -1.6649 -0.8692 -0.1557 C 0 0 0 0 0 0 -0.2997 -0.2379 0.2152 C 0 0 2 0 0 0 -0.2754 1.2379 -0.1099 C 0 0 0 0 0 0 -1.0888 2.2633 0.4047 C 0 0 0 0 0 0 -0.8766 3.5833 -0.0632 C 0 0 0 0 0 0 0.1333 3.8498 -1.0252 C 0 0 0 0 0 0 0.9465 2.8077 -1.5227 C 0 0 0 0 0 0 0.7155 1.5109 -1.0423 C 0 0 0 0 0 0 1.3912 0.3333 -1.3608 N 0 0 0 0 0 0 0.9000 -0.6889 -0.6565 C 0 0 0 0 0 0 1.3755 -1.8203 -0.6185 O 0 0 0 0 0 0 2.3951 3.1627 -2.8835 Br 0 0 0 0 0 0 -1.7326 4.7155 0.4666 C 0 0 0 0 0 0 0.0045 -0.4753 1.5761 O 0 0 0 0 0 0 -0.1271 -1.2618 -5.0916 H 0 0 0 0 0 0 -0.8798 -2.5455 -6.0392 H 0 0 0 0 0 0 -1.8707 -1.2489 -5.3677 H 0 0 0 0 0 0 -1.2242 -4.8225 -4.3932 H 0 0 0 0 0 0 -1.5940 -5.0417 -1.6764 H 0 0 0 0 0 0 -2.4014 -0.6350 0.6118 H 0 0 0 0 0 0 -2.0319 -0.4008 -1.0684 H 0 0 0 0 0 0 -1.8462 2.0383 1.1425 H 0 0 0 0 0 0 0.2940 4.8565 -1.3820 H 0 0 0 0 0 0 2.1988 0.2981 -1.9627 H 0 0 0 0 0 0 -2.6155 4.8467 -0.1595 H 0 0 0 0 0 0 -2.0622 4.5107 1.4859 H 0 0 0 0 0 0 -1.1765 5.6536 0.4776 H 0 0 0 0 0 0 0.2863 -1.3797 1.6393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01140955 > 10_S_22_18_11_9 > -0.0347546 > 0.000112035 > 1 > 10_S_22_18_11_9 > 10_S_22_18_11_9 > ZINC01140955-649 $$$$ ZINC01142086 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.6928 3.8325 2.6674 C 0 0 0 0 0 0 1.0519 4.2357 1.3283 C 0 0 0 0 0 0 1.0224 5.7640 1.1775 C 0 0 0 0 0 0 1.7482 3.5765 0.1197 C 0 0 0 0 0 0 1.6683 2.0595 0.1313 C 0 0 0 0 0 0 0.4629 1.4142 -0.2215 C 0 0 0 0 0 0 0.3845 0.0071 -0.2104 C 0 0 0 0 0 0 1.5139 -0.7509 0.1525 C 0 0 0 0 0 0 2.7194 -0.1156 0.5081 C 0 0 0 0 0 0 2.7965 1.2914 0.4948 C 0 0 0 0 0 0 1.4033 -2.5405 0.1615 S 0 0 0 0 0 0 2.6116 -3.1268 0.7612 O 0 0 0 0 0 0 0.0644 -2.9340 0.6261 O 0 0 0 0 0 0 1.4237 -3.0006 -1.5016 N 0 0 0 0 0 0 2.2493 -2.6532 -2.4992 C 0 0 0 0 0 0 2.1416 -3.3233 -3.7333 C 0 0 0 0 0 0 3.0025 -2.9547 -4.7840 C 0 0 0 0 0 0 3.9356 -1.9276 -4.5676 C 0 0 0 0 0 0 3.9660 -1.3141 -3.3032 C 0 0 0 0 0 0 3.1405 -1.6646 -2.2954 N 0 0 0 0 0 0 5.1951 -1.3496 -6.0364 Br 0 0 0 0 0 0 1.6350 2.7557 2.8296 H 0 0 0 0 0 0 2.7443 4.1182 2.7077 H 0 0 0 0 0 0 1.1861 4.3103 3.5063 H 0 0 0 0 0 0 0.0154 3.8950 1.3440 H 0 0 0 0 0 0 0.5198 6.0608 0.2563 H 0 0 0 0 0 0 0.4875 6.2315 2.0049 H 0 0 0 0 0 0 2.0297 6.1813 1.1560 H 0 0 0 0 0 0 2.7933 3.8862 0.0748 H 0 0 0 0 0 0 1.2932 3.9285 -0.8073 H 0 0 0 0 0 0 -0.4048 1.9962 -0.4971 H 0 0 0 0 0 0 -0.5332 -0.4982 -0.4732 H 0 0 0 0 0 0 3.5771 -0.7142 0.7783 H 0 0 0 0 0 0 3.7228 1.7760 0.7678 H 0 0 0 0 0 0 0.7808 -3.7461 -1.6968 H 0 0 0 0 0 0 1.4199 -4.1120 -3.8855 H 0 0 0 0 0 0 2.9482 -3.4505 -5.7419 H 0 0 0 0 0 0 4.6666 -0.5190 -3.0956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 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 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 M END > ZINC01142086 > -40.9486 > 0.000108265 > 1 > ZINC01142086-650 $$$$ ZINC01142335 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3440 10.5284 -1.8785 C 0 0 0 0 0 0 -1.3675 9.9795 -0.4627 C 0 0 0 0 0 0 -0.5717 8.8599 -0.1404 C 0 0 0 0 0 0 -0.5688 8.3317 1.1676 C 0 0 0 0 0 0 -1.3708 8.9245 2.1708 C 0 0 0 0 0 0 -2.1643 10.0424 1.8452 C 0 0 0 0 0 0 -2.1702 10.5751 0.5385 C 0 0 0 0 0 0 -3.0372 11.7833 0.2301 C 0 0 0 0 0 0 -1.4463 8.2342 4.0718 Br 0 0 0 0 0 0 0.4629 6.8943 1.4933 S 0 0 0 0 0 0 1.3302 7.1785 2.6439 O 0 0 0 0 0 0 1.0421 6.4379 0.2204 O 0 0 0 0 0 0 -0.6543 5.6989 1.9799 N 0 0 1 0 0 0 -1.4439 5.0616 0.9372 C 0 0 0 0 0 0 -0.8850 3.6824 0.6412 C 0 0 0 0 0 0 -1.2257 3.0023 -0.5404 C 0 0 0 0 0 0 -0.6715 1.7306 -0.7656 C 0 0 0 0 0 0 0.1942 1.1914 0.2006 C 0 0 0 0 0 0 0.4728 1.9463 1.3526 C 0 0 0 0 0 0 -0.0571 3.1645 1.5780 N 0 0 0 0 0 0 -2.3401 10.4935 -2.3203 H 0 0 0 0 0 0 -0.9995 11.5629 -1.8819 H 0 0 0 0 0 0 -0.6747 9.9534 -2.5193 H 0 0 0 0 0 0 0.0494 8.3994 -0.8949 H 0 0 0 0 0 0 -2.7721 10.4887 2.6189 H 0 0 0 0 0 0 -3.7622 11.5465 -0.5490 H 0 0 0 0 0 0 -3.5900 12.1139 1.1100 H 0 0 0 0 0 0 -2.4234 12.6179 -0.1097 H 0 0 0 0 0 0 -0.0992 4.9175 2.3512 H 0 0 0 0 0 0 -1.4592 5.6702 0.0322 H 0 0 0 0 0 0 -2.4718 4.9567 1.2834 H 0 0 0 0 0 0 -1.8903 3.4469 -1.2664 H 0 0 0 0 0 0 -0.9050 1.1787 -1.6643 H 0 0 0 0 0 0 0.6422 0.2186 0.0636 H 0 0 0 0 0 0 1.1344 1.5611 2.1144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 M END > ZINC01142335 > -59.7093 > 0.00012924 > 1 > 13_R_10_14_29 > 13_R_10_14_29 > ZINC01142335-651 $$$$ ZINC01147835 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.5967 3.5381 0.0724 C 0 0 0 0 0 0 5.8491 2.0419 0.1604 C 0 0 0 0 0 0 7.1741 1.5770 0.2819 C 0 0 0 0 0 0 7.4400 0.1980 0.3639 C 0 0 0 0 0 0 6.3848 -0.7409 0.3331 C 0 0 0 0 0 0 5.0578 -0.2702 0.2102 C 0 0 0 0 0 0 4.7794 1.1149 0.1110 C 0 0 0 0 0 0 3.4555 1.6245 0.0083 N 0 0 0 0 0 0 2.3524 1.0311 -0.4793 C 0 0 0 0 0 0 2.3105 -0.1092 -0.9356 O 0 0 0 0 0 0 1.1311 1.9044 -0.4542 C 0 0 0 0 0 0 1.1999 3.1882 -1.0412 C 0 0 0 0 0 0 0.0736 4.0266 -1.0616 C 0 0 0 0 0 0 -1.1354 3.5891 -0.4976 C 0 0 0 0 0 0 -1.2183 2.3114 0.0866 C 0 0 0 0 0 0 -0.0892 1.4522 0.1152 C 0 0 0 0 0 0 -0.1168 0.2056 0.7056 O 0 0 0 0 0 0 -1.3715 -0.3470 1.0758 C 0 0 0 0 0 0 0.1986 5.8587 -1.8983 Br 0 0 0 0 0 0 6.6651 -2.1875 0.4350 N 0 3 0 0 0 0 7.8379 -2.5458 0.4859 O 0 0 0 0 0 0 5.7171 -2.9648 0.4716 O 0 5 0 0 0 0 5.0105 3.8787 0.9262 H 0 0 0 0 0 0 6.5315 4.0996 0.0657 H 0 0 0 0 0 0 5.0582 3.7827 -0.8439 H 0 0 0 0 0 0 7.9986 2.2750 0.3130 H 0 0 0 0 0 0 8.4621 -0.1408 0.4572 H 0 0 0 0 0 0 4.2564 -0.9947 0.2022 H 0 0 0 0 0 0 3.3278 2.5811 0.2920 H 0 0 0 0 0 0 2.1148 3.5332 -1.5003 H 0 0 0 0 0 0 -1.9999 4.2363 -0.5139 H 0 0 0 0 0 0 -2.1635 2.0165 0.5153 H 0 0 0 0 0 0 -2.0628 -0.3729 0.2322 H 0 0 0 0 0 0 -1.2248 -1.3734 1.4120 H 0 0 0 0 0 0 -1.8232 0.2070 1.8994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01147835 > 14.0785 > 5.09081e-05 > 1 > ZINC01147835-652 $$$$ ZINC01148852 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6719 -7.3103 0.7284 C 0 0 0 0 0 0 -3.2045 -6.6137 -0.5605 C 0 0 0 0 0 0 -3.8742 -7.2323 -1.7989 C 0 0 0 0 0 0 -3.4915 -5.1075 -0.4912 C 0 0 0 0 0 0 -4.6537 -4.7212 -0.3875 O 0 0 0 0 0 0 -2.4180 -4.3003 -0.5362 N 0 0 0 0 0 0 -2.3508 -2.8798 -0.4975 C 0 0 0 0 0 0 -3.4483 -2.0323 -0.7793 C 0 0 0 0 0 0 -3.2933 -0.6349 -0.7317 C 0 0 0 0 0 0 -2.0444 -0.0698 -0.4154 C 0 0 0 0 0 0 -0.9329 -0.8970 -0.1523 C 0 0 0 0 0 0 -1.0990 -2.3036 -0.1910 C 0 0 0 0 0 0 0.2944 -0.2514 0.1648 N 0 0 0 0 0 0 1.5424 -0.7454 0.2144 C 0 0 0 0 0 0 1.8552 -1.9107 -0.0225 O 0 0 0 0 0 0 2.5771 0.2408 0.5763 C 0 0 0 0 0 0 3.9332 0.0926 0.7201 C 0 0 0 0 0 0 4.4537 1.3683 1.0801 C 0 0 0 0 0 0 3.3645 2.1854 1.1239 C 0 0 0 0 0 0 2.2117 1.5361 0.8240 O 0 0 0 0 0 0 3.4133 4.1509 1.5785 Br 0 0 0 0 0 0 -4.7524 -7.2254 0.8554 H 0 0 0 0 0 0 -3.4216 -8.3710 0.7166 H 0 0 0 0 0 0 -3.2028 -6.8700 1.6091 H 0 0 0 0 0 0 -2.1278 -6.7626 -0.6519 H 0 0 0 0 0 0 -3.5489 -6.7363 -2.7142 H 0 0 0 0 0 0 -3.6301 -8.2905 -1.8922 H 0 0 0 0 0 0 -4.9608 -7.1454 -1.7471 H 0 0 0 0 0 0 -1.5297 -4.7745 -0.5562 H 0 0 0 0 0 0 -4.4182 -2.4302 -1.0386 H 0 0 0 0 0 0 -4.1387 0.0039 -0.9421 H 0 0 0 0 0 0 -1.9506 1.0062 -0.3862 H 0 0 0 0 0 0 -0.2725 -2.9618 0.0265 H 0 0 0 0 0 0 0.2445 0.7394 0.3471 H 0 0 0 0 0 0 4.4741 -0.8326 0.5792 H 0 0 0 0 0 0 5.4771 1.6508 1.2788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01148852 > 1.95916 > 5.9439e-05 > 1 > ZINC01148852-653 $$$$ ZINC01158359 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.6269 5.6300 4.1876 C 0 0 0 0 0 0 -0.2425 5.7883 2.9358 C 0 0 0 0 0 0 -0.9349 4.4929 2.5595 C 0 0 0 0 0 0 -2.2057 4.1879 3.0879 C 0 0 0 0 0 0 -2.8448 2.9812 2.7437 C 0 0 0 0 0 0 -2.2221 2.0708 1.8650 C 0 0 0 0 0 0 -0.9436 2.3727 1.3474 C 0 0 0 0 0 0 -0.3044 3.5788 1.6915 C 0 0 0 0 0 0 -2.8612 0.9344 1.5396 N 0 0 0 0 0 0 -2.8537 0.1001 0.0323 S 0 0 0 0 0 0 -4.0548 -0.7465 0.0576 O 0 0 0 0 0 0 -1.5126 -0.4916 -0.0901 O 0 0 0 0 0 0 -3.0538 1.4077 -1.1840 C 0 0 0 0 0 0 -2.0205 1.5874 -2.1236 C 0 0 0 0 0 0 -2.1196 2.6038 -3.0862 C 0 0 0 0 0 0 -3.2503 3.4389 -3.1111 C 0 0 0 0 0 0 -4.2837 3.2634 -2.1699 C 0 0 0 0 0 0 -4.1996 2.2434 -1.1863 C 0 0 0 0 0 0 -5.1695 2.0400 -0.2257 O 0 0 0 0 0 0 -6.3450 2.8358 -0.2629 C 0 0 0 0 0 0 -0.6395 2.8708 -4.4320 Br 0 0 0 0 0 0 1.4028 4.8792 4.0346 H 0 0 0 0 0 0 1.1175 6.5691 4.4438 H 0 0 0 0 0 0 0.0288 5.3209 5.0454 H 0 0 0 0 0 0 0.3695 6.1264 2.0985 H 0 0 0 0 0 0 -0.9917 6.5642 3.0986 H 0 0 0 0 0 0 -2.6933 4.8768 3.7623 H 0 0 0 0 0 0 -3.8199 2.7671 3.1563 H 0 0 0 0 0 0 -0.4346 1.6798 0.6932 H 0 0 0 0 0 0 0.6763 3.7939 1.2923 H 0 0 0 0 0 0 -3.7156 0.7550 2.0401 H 0 0 0 0 0 0 -1.1523 0.9455 -2.1035 H 0 0 0 0 0 0 -3.3204 4.2197 -3.8547 H 0 0 0 0 0 0 -5.1289 3.9321 -2.2224 H 0 0 0 0 0 0 -6.1173 3.8910 -0.1064 H 0 0 0 0 0 0 -6.8805 2.7148 -1.2055 H 0 0 0 0 0 0 -7.0151 2.5223 0.5376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01158359 > -8.79988 > 6.30104e-05 > 1 > ZINC01158359-654 $$$$ ZINC01158839 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.1304 -3.3410 -0.0811 C 0 0 0 0 0 0 7.0385 -3.0689 1.4110 C 0 0 0 0 0 0 6.3118 -3.9689 2.2209 C 0 0 0 0 0 0 6.1759 -3.7404 3.6057 C 0 0 0 0 0 0 6.7913 -2.6154 4.1931 C 0 0 0 0 0 0 7.5305 -1.7234 3.3999 C 0 0 0 0 0 0 7.6419 -1.9322 2.0118 C 0 0 0 0 0 0 8.5030 -0.6706 1.0526 S 0 0 0 0 0 0 9.3680 -1.3098 0.0521 O 0 0 0 0 0 0 9.0498 0.3386 1.9712 O 0 0 0 0 0 0 7.2391 0.0970 0.1828 N 0 0 1 0 0 0 6.3080 0.9767 0.8936 C 0 0 0 0 0 0 5.2332 0.2129 1.6455 C 0 0 0 0 0 0 4.9970 0.4882 3.0184 C 0 0 0 0 0 0 4.0516 -0.2630 3.7537 C 0 0 0 0 0 0 3.3579 -1.2803 3.0804 C 0 0 0 0 0 0 3.5707 -1.5385 1.7424 C 0 0 0 0 0 0 4.4975 -0.8029 0.9880 C 0 0 0 0 0 0 2.7870 -2.5735 1.3482 O 0 0 0 0 0 0 2.0669 -2.9644 2.4891 C 0 0 0 0 0 0 2.4338 -2.1451 3.5691 O 0 0 0 0 0 0 6.5954 -2.2486 6.1708 Br 0 0 0 0 0 0 5.3551 -4.6900 4.4553 C 0 0 0 0 0 0 8.1535 -3.5957 -0.3593 H 0 0 0 0 0 0 6.4889 -4.1718 -0.3751 H 0 0 0 0 0 0 6.8214 -2.4703 -0.6585 H 0 0 0 0 0 0 5.8367 -4.8297 1.7729 H 0 0 0 0 0 0 7.9812 -0.8549 3.8551 H 0 0 0 0 0 0 7.6087 0.5110 -0.6700 H 0 0 0 0 0 0 5.8159 1.6250 0.1682 H 0 0 0 0 0 0 6.8637 1.6321 1.5667 H 0 0 0 0 0 0 5.5607 1.2600 3.5228 H 0 0 0 0 0 0 3.8792 -0.0765 4.8035 H 0 0 0 0 0 0 4.6666 -1.0342 -0.0531 H 0 0 0 0 0 0 2.2949 -4.0041 2.7262 H 0 0 0 0 0 0 0.9976 -2.8627 2.2998 H 0 0 0 0 0 0 4.5056 -4.1621 4.8905 H 0 0 0 0 0 0 4.9719 -5.5253 3.8693 H 0 0 0 0 0 0 5.9608 -5.0940 5.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01158839 > -13.3752 > 0.000155351 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC01158839-655 $$$$ ZINC01161338 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.8164 -2.3621 -1.6821 C 0 0 0 0 0 0 1.3759 -2.0346 -0.2837 C 0 0 0 0 0 0 2.7727 -2.6838 -0.1733 C 0 0 0 0 0 0 0.4752 -2.6746 0.7909 C 0 0 0 0 0 0 1.4064 -0.5079 -0.0869 C 0 0 0 0 0 0 0.2017 0.2280 -0.1608 C 0 0 0 0 0 0 0.1932 1.6247 0.0112 C 0 0 0 0 0 0 1.3850 2.3300 0.2563 C 0 0 0 0 0 0 2.5956 1.5999 0.3424 C 0 0 0 0 0 0 2.6039 0.2018 0.1710 C 0 0 0 0 0 0 1.2761 3.6994 0.3969 O 0 0 0 0 0 0 2.4306 4.4829 0.3457 C 0 0 0 0 0 0 2.9692 4.4746 -0.9970 N 0 0 0 0 0 0 2.4704 5.2382 -1.9804 C 0 0 0 0 0 0 1.7069 6.1809 -1.7873 O 0 0 0 0 0 0 2.9648 4.9412 -3.3620 C 0 0 0 0 0 0 3.1512 5.9887 -4.2867 C 0 0 0 0 0 0 3.5892 5.6814 -5.5874 C 0 0 0 0 0 0 3.8094 4.3318 -5.9181 C 0 0 0 0 0 0 3.6167 3.3173 -5.0495 N 0 0 0 0 0 0 3.1867 3.6214 -3.8075 C 0 0 0 0 0 0 3.8959 7.1446 -6.9452 Br 0 0 0 0 0 0 1.4231 -1.9049 -2.4648 H 0 0 0 0 0 0 0.8021 -3.4370 -1.8647 H 0 0 0 0 0 0 -0.2046 -2.0035 -1.8116 H 0 0 0 0 0 0 3.2181 -2.5180 0.8083 H 0 0 0 0 0 0 2.7194 -3.7634 -0.3182 H 0 0 0 0 0 0 3.4582 -2.2966 -0.9281 H 0 0 0 0 0 0 -0.5549 -2.3243 0.7268 H 0 0 0 0 0 0 0.4491 -3.7605 0.6949 H 0 0 0 0 0 0 0.8355 -2.4427 1.7939 H 0 0 0 0 0 0 -0.7344 -0.2744 -0.3525 H 0 0 0 0 0 0 -0.7397 2.1657 -0.0531 H 0 0 0 0 0 0 3.5377 2.0826 0.5447 H 0 0 0 0 0 0 3.5526 -0.3057 0.2460 H 0 0 0 0 0 0 2.1595 5.5075 0.6114 H 0 0 0 0 0 0 3.1945 4.1575 1.0514 H 0 0 0 0 0 0 3.6034 3.7267 -1.2235 H 0 0 0 0 0 0 2.9678 7.0158 -4.0053 H 0 0 0 0 0 0 4.1486 4.0593 -6.9066 H 0 0 0 0 0 0 3.0276 2.7790 -3.1495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 M END > ZINC01161338 > -35.3747 > 0.000101823 > 1 > ZINC01161338-656 $$$$ ZINC01174221 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.5828 5.4839 -5.0121 C 0 0 0 0 0 0 -4.9931 4.9077 -3.6725 C 0 0 0 0 0 0 -5.8398 3.7794 -3.6177 C 0 0 0 0 0 0 -6.2243 3.2451 -2.3714 C 0 0 0 0 0 0 -5.7606 3.8434 -1.1839 C 0 0 0 0 0 0 -4.9217 4.9737 -1.2313 C 0 0 0 0 0 0 -4.5366 5.5054 -2.4780 C 0 0 0 0 0 0 -6.2236 3.1473 0.4019 S 0 0 0 0 0 0 -7.4580 2.3659 0.2404 O 0 0 0 0 0 0 -6.1257 4.1932 1.4301 O 0 0 0 0 0 0 -4.9646 2.0135 0.7115 N 0 0 1 0 0 0 -3.6436 2.4638 0.7463 N 0 0 0 0 0 0 -2.9658 1.9956 -0.2412 C 0 0 0 0 0 0 -1.5838 2.3371 -0.4639 C 0 0 0 0 0 0 -0.7218 1.9499 -1.4543 C 0 0 0 0 0 0 0.4948 2.6131 -1.1556 C 0 0 0 0 0 0 0.3214 3.3541 -0.0250 C 0 0 0 0 0 0 -0.9601 3.1909 0.4106 O 0 0 0 0 0 0 1.1930 4.2525 0.7831 C 0 0 0 0 0 0 2.1986 2.4820 -2.2304 Br 0 0 0 0 0 0 -5.2879 6.2560 -5.3212 H 0 0 0 0 0 0 -3.5889 5.9293 -4.9569 H 0 0 0 0 0 0 -4.5615 4.7110 -5.7810 H 0 0 0 0 0 0 -6.1995 3.3212 -4.5281 H 0 0 0 0 0 0 -6.8711 2.3813 -2.3170 H 0 0 0 0 0 0 -4.5740 5.4170 -0.3089 H 0 0 0 0 0 0 -3.8921 6.3724 -2.5112 H 0 0 0 0 0 0 -5.1921 1.5241 1.5761 H 0 0 0 0 0 0 -3.4159 1.3176 -0.9696 H 0 0 0 0 0 0 -0.9360 1.2863 -2.2784 H 0 0 0 0 0 0 0.7631 5.2520 0.8472 H 0 0 0 0 0 0 1.3099 3.8675 1.7960 H 0 0 0 0 0 0 2.1840 4.3382 0.3370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01174221 > 11.8226 > 0.000104581 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC01174221-657 $$$$ ZINC01183026 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.1502 -3.1931 -0.9318 C 0 0 0 0 0 0 3.4115 -2.5766 -0.7188 O 0 0 0 0 0 0 3.4484 -1.2407 -0.3788 C 0 0 0 0 0 0 2.2899 -0.4477 -0.1974 C 0 0 0 0 0 0 2.3881 0.9199 0.1450 C 0 0 0 0 0 0 3.6688 1.5063 0.3102 C 0 0 0 0 0 0 4.8206 0.7088 0.1479 C 0 0 0 0 0 0 4.7234 -0.6600 -0.1982 C 0 0 0 0 0 0 5.8173 -1.4805 -0.3798 O 0 0 0 0 0 0 7.1127 -0.9475 -0.1482 C 0 0 0 0 0 0 3.8429 2.9371 0.6136 N 0 3 0 0 0 0 4.5949 3.2305 1.5365 O 0 0 0 0 0 0 3.2992 3.7508 -0.1267 O 0 5 0 0 0 0 1.1354 1.7062 0.3933 C 0 0 0 0 0 0 1.0254 2.4014 1.3992 O 0 0 0 0 0 0 0.2012 1.5690 -0.5587 N 0 0 0 0 0 0 -1.1057 2.1174 -0.6246 C 0 0 0 0 0 0 -1.5241 3.2621 0.0961 C 0 0 0 0 0 0 -2.8399 3.7447 -0.0472 C 0 0 0 0 0 0 -3.7425 3.0961 -0.9119 C 0 0 0 0 0 0 -3.3267 1.9639 -1.6384 C 0 0 0 0 0 0 -2.0126 1.4799 -1.4965 C 0 0 0 0 0 0 -1.4210 -0.1467 -2.5430 Br 0 0 0 0 0 0 1.5437 -3.1836 -0.0253 H 0 0 0 0 0 0 1.6008 -2.7117 -1.7421 H 0 0 0 0 0 0 2.3038 -4.2349 -1.2129 H 0 0 0 0 0 0 1.3074 -0.8841 -0.2949 H 0 0 0 0 0 0 5.7786 1.1867 0.2837 H 0 0 0 0 0 0 7.3400 -0.1364 -0.8412 H 0 0 0 0 0 0 7.2209 -0.5906 0.8770 H 0 0 0 0 0 0 7.8553 -1.7300 -0.3037 H 0 0 0 0 0 0 0.4276 0.9246 -1.3015 H 0 0 0 0 0 0 -0.8520 3.7903 0.7567 H 0 0 0 0 0 0 -3.1541 4.6180 0.5072 H 0 0 0 0 0 0 -4.7511 3.4690 -1.0203 H 0 0 0 0 0 0 -4.0134 1.4645 -2.3059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01183026 > -3.69458 > 4.8895e-05 > 1 > ZINC01183026-658 $$$$ ZINC01185336 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.0867 -2.2973 0.2466 C 0 0 0 0 0 0 1.1179 -0.7845 0.1801 C 0 0 0 0 0 0 -0.0366 -0.0383 0.4933 C 0 0 0 0 0 0 -0.0076 1.3682 0.4296 C 0 0 0 0 0 0 1.1737 2.0364 0.0473 C 0 0 0 0 0 0 2.3296 1.2900 -0.2621 C 0 0 0 0 0 0 2.3007 -0.1167 -0.1985 C 0 0 0 0 0 0 1.2003 3.5491 -0.0060 C 0 0 0 0 0 0 1.1757 4.1217 1.3351 N 0 0 2 0 0 0 1.6640 5.7452 1.5597 S 0 0 0 0 0 0 1.6691 5.9888 3.0072 O 0 0 0 0 0 0 2.8712 5.9545 0.7481 O 0 0 0 0 0 0 0.3193 6.6657 0.8275 C 0 0 0 0 0 0 0.5848 7.6798 -0.1107 C 0 0 0 0 0 0 -0.4858 8.3816 -0.7005 C 0 0 0 0 0 0 -1.8262 8.0653 -0.3570 C 0 0 0 0 0 0 -2.0684 7.0379 0.5841 C 0 0 0 0 0 0 -1.0016 6.3391 1.1758 C 0 0 0 0 0 0 -3.9627 6.5496 1.0899 Br 0 0 0 0 0 0 -2.9255 8.7012 -0.8923 O 0 0 0 0 0 0 -2.7137 9.7574 -1.8173 C 0 0 0 0 0 0 0.7874 -2.7098 -0.7172 H 0 0 0 0 0 0 2.0687 -2.6966 0.5018 H 0 0 0 0 0 0 0.3789 -2.6396 1.0021 H 0 0 0 0 0 0 -0.9479 -0.5404 0.7852 H 0 0 0 0 0 0 -0.8939 1.9345 0.6778 H 0 0 0 0 0 0 3.2438 1.7907 -0.5474 H 0 0 0 0 0 0 3.1908 -0.6799 -0.4399 H 0 0 0 0 0 0 2.0993 3.8782 -0.5300 H 0 0 0 0 0 0 0.3481 3.9177 -0.5781 H 0 0 0 0 0 0 1.6056 3.5101 2.0272 H 0 0 0 0 0 0 1.6075 7.9139 -0.3713 H 0 0 0 0 0 0 -0.2520 9.1561 -1.4148 H 0 0 0 0 0 0 -1.1898 5.5550 1.8940 H 0 0 0 0 0 0 -2.1983 9.4069 -2.7125 H 0 0 0 0 0 0 -3.6777 10.1592 -2.1295 H 0 0 0 0 0 0 -2.1469 10.5742 -1.3684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 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 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01185336 > -23.0307 > 0.000112747 > 1 > 9_R_10_8_31 > 9_R_10_8_31 > ZINC01185336-659 $$$$ ZINC01185547 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.1905 -4.5755 -1.0840 C 0 0 0 0 0 0 2.3781 -3.0622 -1.0845 C 0 0 0 0 0 0 3.4740 -2.6068 -1.4047 O 0 0 0 0 0 0 1.2133 -2.2175 -0.6926 C 0 0 0 0 0 0 -0.0584 -2.7777 -0.4258 C 0 0 0 0 0 0 -1.1404 -1.9486 -0.0760 C 0 0 0 0 0 0 -0.9634 -0.5562 0.0151 C 0 0 0 0 0 0 0.2990 0.0214 -0.2326 C 0 0 0 0 0 0 1.3804 -0.8166 -0.5978 C 0 0 0 0 0 0 0.3959 1.4359 -0.1374 N 0 0 0 0 0 0 1.4795 2.2055 0.0618 C 0 0 0 0 0 0 2.6363 1.7983 0.1275 O 0 0 0 0 0 0 1.1915 3.6769 0.1358 C 0 0 0 0 0 0 0.0341 4.1686 0.7817 C 0 0 0 0 0 0 -0.2082 5.5550 0.8538 C 0 0 0 0 0 0 0.7076 6.4775 0.2885 C 0 0 0 0 0 0 1.8697 5.9802 -0.3401 C 0 0 0 0 0 0 2.1116 4.5956 -0.4099 C 0 0 0 0 0 0 3.2935 7.3285 -1.2012 I 0 0 0 0 0 0 0.5375 7.8455 0.3171 O 0 0 0 0 0 0 -0.6082 8.3713 0.9693 C 0 0 0 0 0 0 1.4474 -4.8661 -1.8256 H 0 0 0 0 0 0 3.1313 -5.0681 -1.3292 H 0 0 0 0 0 0 1.8702 -4.9184 -0.1008 H 0 0 0 0 0 0 -0.2271 -3.8425 -0.4909 H 0 0 0 0 0 0 -2.1101 -2.3824 0.1217 H 0 0 0 0 0 0 -1.8078 0.0612 0.2849 H 0 0 0 0 0 0 2.3528 -0.3987 -0.8190 H 0 0 0 0 0 0 -0.4723 1.9426 -0.1682 H 0 0 0 0 0 0 -0.6699 3.4914 1.2431 H 0 0 0 0 0 0 -1.1034 5.8877 1.3559 H 0 0 0 0 0 0 3.0123 4.2369 -0.8883 H 0 0 0 0 0 0 -1.5290 8.0343 0.4917 H 0 0 0 0 0 0 -0.6260 8.0993 2.0255 H 0 0 0 0 0 0 -0.5863 9.4595 0.9103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01185547 > 13.9884 > 8.26829e-05 > 1 > ZINC01185547-660 $$$$ ZINC01188449 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5560 3.5519 -0.6438 C 0 0 0 0 0 0 3.5129 2.1681 -0.3306 O 0 0 0 0 0 0 2.2852 1.5495 -0.2228 C 0 0 0 0 0 0 1.0514 2.2382 -0.3128 C 0 0 0 0 0 0 -0.1767 1.5505 -0.1929 C 0 0 0 0 0 0 -0.1732 0.1487 0.0225 C 0 0 0 0 0 0 1.0572 -0.5360 0.0989 C 0 0 0 0 0 0 2.2884 0.1519 -0.0178 C 0 0 0 0 0 0 3.5185 -0.4674 0.0599 O 0 0 0 0 0 0 3.5610 -1.8801 0.1961 C 0 0 0 0 0 0 -1.4168 -0.6182 0.2078 N 0 3 0 0 0 0 -2.1975 -0.2410 1.0761 O 0 0 0 0 0 0 -1.5533 -1.6404 -0.4550 O 0 5 0 0 0 0 -1.4606 2.3047 -0.3674 C 0 0 0 0 0 0 -2.3166 1.8935 -1.1453 O 0 0 0 0 0 0 -1.5651 3.4052 0.3973 N 0 0 0 0 0 0 -2.6268 4.3466 0.4784 C 0 0 0 0 0 0 -3.6191 4.5006 -0.5215 C 0 0 0 0 0 0 -4.6301 5.4704 -0.3756 C 0 0 0 0 0 0 -4.6574 6.2979 0.7611 C 0 0 0 0 0 0 -3.6704 6.1584 1.7533 C 0 0 0 0 0 0 -2.6577 5.1898 1.6108 C 0 0 0 0 0 0 -6.1053 7.6893 0.9663 Br 0 0 0 0 0 0 4.5958 3.8664 -0.7332 H 0 0 0 0 0 0 3.0663 3.7617 -1.5957 H 0 0 0 0 0 0 3.0973 4.1533 0.1419 H 0 0 0 0 0 0 1.0277 3.3006 -0.5014 H 0 0 0 0 0 0 1.0229 -1.6022 0.2630 H 0 0 0 0 0 0 4.6004 -2.2081 0.2068 H 0 0 0 0 0 0 3.1044 -2.2046 1.1320 H 0 0 0 0 0 0 3.0679 -2.3776 -0.6403 H 0 0 0 0 0 0 -0.8081 3.5372 1.0480 H 0 0 0 0 0 0 -3.6265 3.8918 -1.4133 H 0 0 0 0 0 0 -5.3869 5.5817 -1.1381 H 0 0 0 0 0 0 -3.6946 6.7972 2.6237 H 0 0 0 0 0 0 -1.9117 5.0989 2.3868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01188449 > 0.771073 > 9.99611e-05 > 1 > ZINC01188449-661 $$$$ ZINC01189408 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.8772 3.3876 -3.3140 C 0 0 0 0 0 0 6.1165 3.9701 -2.0409 O 0 0 0 0 0 0 5.1363 3.8648 -1.0751 C 0 0 0 0 0 0 3.8691 3.2724 -1.2990 C 0 0 0 0 0 0 2.9128 3.1922 -0.2581 C 0 0 0 0 0 0 3.2052 3.7262 1.0151 C 0 0 0 0 0 0 4.4695 4.3208 1.2371 C 0 0 0 0 0 0 5.4225 4.3864 0.2044 C 0 0 0 0 0 0 6.9526 5.1208 0.5263 Cl 0 0 0 0 0 0 2.2214 3.6256 1.9787 O 0 0 0 0 0 0 2.4641 4.2005 3.2542 C 0 0 0 0 0 0 1.6203 2.6239 -0.4125 N 0 0 0 0 0 0 1.1622 1.7615 -1.3341 C 0 0 0 0 0 0 1.8196 1.3415 -2.2843 O 0 0 0 0 0 0 -0.2809 1.2787 -1.1588 C 0 0 0 0 0 0 -0.3868 0.2422 -0.0389 C 0 0 0 0 0 0 0.0198 -1.0789 -0.3381 C 0 0 0 0 0 0 -0.0789 -2.1018 0.6216 C 0 0 0 0 0 0 -0.5952 -1.8171 1.8965 C 0 0 0 0 0 0 -1.0037 -0.5073 2.2077 C 0 0 0 0 0 0 -0.9011 0.5372 1.2596 C 0 0 0 0 0 0 -1.3365 1.8889 1.6669 N 0 3 0 0 0 0 -0.6664 2.8524 1.3100 O 0 0 0 0 0 0 -2.3332 1.9776 2.3752 O 0 5 0 0 0 0 5.6885 2.3159 -3.2350 H 0 0 0 0 0 0 5.0382 3.8667 -3.8204 H 0 0 0 0 0 0 6.7586 3.5207 -3.9411 H 0 0 0 0 0 0 3.6236 2.8862 -2.2738 H 0 0 0 0 0 0 4.7396 4.7366 2.1947 H 0 0 0 0 0 0 1.5852 4.0603 3.8834 H 0 0 0 0 0 0 3.3070 3.7211 3.7539 H 0 0 0 0 0 0 2.6485 5.2732 3.1806 H 0 0 0 0 0 0 0.9832 2.8420 0.3469 H 0 0 0 0 0 0 -0.6013 0.8138 -2.0923 H 0 0 0 0 0 0 -0.9539 2.1232 -1.0196 H 0 0 0 0 0 0 0.4151 -1.3137 -1.3174 H 0 0 0 0 0 0 0.2386 -3.1057 0.3765 H 0 0 0 0 0 0 -0.6768 -2.6015 2.6356 H 0 0 0 0 0 0 -1.3973 -0.2955 3.1918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01189408 > 21.2061 > 0.000121046 > 1 > ZINC01189408-662 $$$$ ZINC01189767 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8693 -3.0964 -0.2213 C 0 0 0 0 0 0 3.1879 -2.5695 -0.2032 O 0 0 0 0 0 0 3.3559 -1.2050 -0.0953 C 0 0 0 0 0 0 2.2800 -0.2906 0.0054 C 0 0 0 0 0 0 2.5119 1.0994 0.1090 C 0 0 0 0 0 0 3.8440 1.5859 0.1128 C 0 0 0 0 0 0 4.9139 0.6708 0.0301 C 0 0 0 0 0 0 4.6830 -0.7214 -0.0772 C 0 0 0 0 0 0 5.6923 -1.6569 -0.1717 O 0 0 0 0 0 0 7.0392 -1.2141 -0.0951 C 0 0 0 0 0 0 4.1526 3.0254 0.1660 N 0 3 0 0 0 0 4.9897 3.3931 0.9827 O 0 0 0 0 0 0 3.6228 3.7573 -0.6645 O 0 5 0 0 0 0 1.3459 2.0254 0.2830 C 0 0 0 0 0 0 1.3472 2.8703 1.1739 O 0 0 0 0 0 0 0.3534 1.8370 -0.5997 N 0 0 0 0 0 0 -0.9125 2.4843 -0.6642 C 0 0 0 0 0 0 -1.0787 3.8346 -0.2685 C 0 0 0 0 0 0 -2.3359 4.4586 -0.3640 C 0 0 0 0 0 0 -3.4394 3.7453 -0.8634 C 0 0 0 0 0 0 -3.2815 2.4078 -1.2722 C 0 0 0 0 0 0 -2.0243 1.7673 -1.1835 C 0 0 0 0 0 0 -1.8824 0.3121 -1.6334 C 0 0 0 0 0 0 -3.0114 -0.1684 -2.1549 F 0 0 0 0 0 0 -0.9222 0.2136 -2.5544 F 0 0 0 0 0 0 -1.5413 -0.4505 -0.5942 F 0 0 0 0 0 0 1.3383 -2.8749 0.7054 H 0 0 0 0 0 0 1.2972 -2.7147 -1.0681 H 0 0 0 0 0 0 1.9183 -4.1807 -0.3203 H 0 0 0 0 0 0 1.2606 -0.6451 0.0302 H 0 0 0 0 0 0 5.9146 1.0747 0.0378 H 0 0 0 0 0 0 7.7037 -2.0761 -0.1532 H 0 0 0 0 0 0 7.2886 -0.5504 -0.9240 H 0 0 0 0 0 0 7.2402 -0.7070 0.8496 H 0 0 0 0 0 0 0.4885 1.0673 -1.2393 H 0 0 0 0 0 0 -0.2463 4.4135 0.1063 H 0 0 0 0 0 0 -2.4501 5.4881 -0.0546 H 0 0 0 0 0 0 -4.4056 4.2246 -0.9360 H 0 0 0 0 0 0 -4.1368 1.8719 -1.6566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01189767 > 14.52 > 0.000160372 > 1 > ZINC01189767-663 $$$$ ZINC01189858 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.3790 6.0037 -0.4946 C 0 0 0 0 0 0 2.5189 5.1637 -0.5951 O 0 0 0 0 0 0 2.3593 3.8043 -0.4269 C 0 0 0 0 0 0 1.1020 3.1813 -0.2381 C 0 0 0 0 0 0 1.0002 1.7820 -0.0724 C 0 0 0 0 0 0 2.1760 0.9894 -0.0970 C 0 0 0 0 0 0 3.4279 1.6146 -0.2721 C 0 0 0 0 0 0 3.5312 3.0157 -0.4414 C 0 0 0 0 0 0 4.7283 3.6755 -0.6263 O 0 0 0 0 0 0 5.9325 2.9243 -0.5822 C 0 0 0 0 0 0 2.1337 -0.4783 0.0182 N 0 3 0 0 0 0 2.8934 -1.0031 0.8247 O 0 0 0 0 0 0 1.4104 -1.0927 -0.7595 O 0 5 0 0 0 0 -0.3416 1.1703 0.1983 C 0 0 0 0 0 0 -0.4902 0.4050 1.1464 O 0 0 0 0 0 0 -1.2977 1.5222 -0.6785 N 0 0 0 0 0 0 -2.6688 1.1422 -0.7201 C 0 0 0 0 0 0 -3.3655 0.5860 0.3817 C 0 0 0 0 0 0 -4.7288 0.2500 0.2662 C 0 0 0 0 0 0 -5.4122 0.4714 -0.9441 C 0 0 0 0 0 0 -4.7311 1.0325 -2.0390 C 0 0 0 0 0 0 -3.3683 1.3686 -1.9259 C 0 0 0 0 0 0 -5.7074 1.3623 -3.7750 Br 0 0 0 0 0 0 1.6878 7.0420 -0.6162 H 0 0 0 0 0 0 0.6510 5.7838 -1.2764 H 0 0 0 0 0 0 0.9022 5.9149 0.4825 H 0 0 0 0 0 0 0.1987 3.7702 -0.1911 H 0 0 0 0 0 0 4.3017 0.9814 -0.2851 H 0 0 0 0 0 0 6.0557 2.4224 0.3785 H 0 0 0 0 0 0 5.9724 2.1870 -1.3850 H 0 0 0 0 0 0 6.7798 3.5975 -0.7122 H 0 0 0 0 0 0 -0.9725 2.0858 -1.4473 H 0 0 0 0 0 0 -2.8801 0.4098 1.3305 H 0 0 0 0 0 0 -5.2501 -0.1779 1.1104 H 0 0 0 0 0 0 -6.4575 0.2143 -1.0351 H 0 0 0 0 0 0 -2.8700 1.7962 -2.7832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01189858 > 5.98489 > 6.7363e-05 > 1 > ZINC01189858-664 $$$$ ZINC01189895 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8460 1.8930 3.3365 C 0 0 0 0 0 0 1.6731 2.2033 2.0922 C 0 0 0 0 0 0 1.0959 2.0908 0.7987 C 0 0 0 0 0 0 1.8819 2.3853 -0.3419 C 0 0 0 0 0 0 3.2185 2.7976 -0.2024 C 0 0 0 0 0 0 3.7895 2.9046 1.0768 C 0 0 0 0 0 0 3.0276 2.6050 2.2207 C 0 0 0 0 0 0 3.7943 2.7264 3.7655 Cl 0 0 0 0 0 0 -0.2459 1.6275 0.6886 N 0 0 0 0 0 0 -1.1370 1.8368 -0.2949 C 0 0 0 0 0 0 -0.9401 2.5103 -1.3023 O 0 0 0 0 0 0 -2.4689 1.1870 -0.0688 C 0 0 0 0 0 0 -2.5231 -0.1913 0.2360 C 0 0 0 0 0 0 -3.7634 -0.8565 0.3899 C 0 0 0 0 0 0 -4.9656 -0.1326 0.2278 C 0 0 0 0 0 0 -4.9096 1.2474 -0.0805 C 0 0 0 0 0 0 -3.6758 1.9157 -0.2211 C 0 0 0 0 0 0 -3.6874 3.3646 -0.4847 N 0 3 0 0 0 0 -4.3956 3.7656 -1.4014 O 0 0 0 0 0 0 -3.0637 4.0901 0.2835 O 0 5 0 0 0 0 -6.1442 -0.8314 0.3867 O 0 0 0 0 0 0 -7.3717 -0.1537 0.1630 C 0 0 0 0 0 0 -3.8769 -2.1978 0.6890 O 0 0 0 0 0 0 -2.6972 -2.9840 0.7618 C 0 0 0 0 0 0 0.8733 0.8243 3.5494 H 0 0 0 0 0 0 1.2133 2.4211 4.2155 H 0 0 0 0 0 0 -0.1925 2.2011 3.2179 H 0 0 0 0 0 0 1.4815 2.2934 -1.3412 H 0 0 0 0 0 0 3.8075 3.0240 -1.0793 H 0 0 0 0 0 0 4.8193 3.2132 1.1837 H 0 0 0 0 0 0 -0.6088 1.1452 1.4939 H 0 0 0 0 0 0 -1.5939 -0.7334 0.3239 H 0 0 0 0 0 0 -5.8081 1.8325 -0.2035 H 0 0 0 0 0 0 -7.5139 0.6597 0.8758 H 0 0 0 0 0 0 -7.4326 0.2388 -0.8530 H 0 0 0 0 0 0 -8.1968 -0.8536 0.2947 H 0 0 0 0 0 0 -2.0445 -2.6504 1.5694 H 0 0 0 0 0 0 -2.9693 -4.0196 0.9662 H 0 0 0 0 0 0 -2.1478 -2.9685 -0.1805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 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 32 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 21 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 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01189895 > 3.92667 > 8.66906e-05 > 1 > ZINC01189895-665 $$$$ ZINC01190017 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.3248 1.8068 -0.4129 C 0 0 0 0 0 0 8.3889 3.1760 -0.0441 O 0 0 0 0 0 0 7.2400 3.9358 -0.1095 C 0 0 0 0 0 0 5.9663 3.4029 -0.4225 C 0 0 0 0 0 0 4.8231 4.2312 -0.4731 C 0 0 0 0 0 0 4.9533 5.6175 -0.2040 C 0 0 0 0 0 0 6.2256 6.1473 0.0950 C 0 0 0 0 0 0 7.3713 5.3184 0.1489 C 0 0 0 0 0 0 8.6354 5.7829 0.4469 O 0 0 0 0 0 0 8.8192 7.1777 0.6396 C 0 0 0 0 0 0 3.7927 6.5243 -0.1875 N 0 3 0 0 0 0 3.8865 7.5726 -0.8159 O 0 0 0 0 0 0 2.8404 6.2211 0.5245 O 0 5 0 0 0 0 3.5066 3.6412 -0.8802 C 0 0 0 0 0 0 2.8440 4.1629 -1.7717 O 0 0 0 0 0 0 3.1452 2.5515 -0.1814 N 0 0 0 0 0 0 1.9738 1.7556 -0.3118 C 0 0 0 0 0 0 1.6115 0.9505 0.7898 C 0 0 0 0 0 0 0.4731 0.1239 0.7251 C 0 0 0 0 0 0 -0.3093 0.0855 -0.4436 C 0 0 0 0 0 0 0.0496 0.8752 -1.5544 C 0 0 0 0 0 0 1.1874 1.7039 -1.4901 C 0 0 0 0 0 0 -0.8917 0.8267 -3.0010 Cl 0 0 0 0 0 0 -1.3985 -0.7176 -0.4919 F 0 0 0 0 0 0 7.9763 1.6851 -1.4394 H 0 0 0 0 0 0 9.3227 1.3725 -0.3513 H 0 0 0 0 0 0 7.6787 1.2421 0.2603 H 0 0 0 0 0 0 5.8510 2.3551 -0.6543 H 0 0 0 0 0 0 6.2886 7.2061 0.2943 H 0 0 0 0 0 0 8.5297 7.7454 -0.2459 H 0 0 0 0 0 0 8.2576 7.5387 1.5021 H 0 0 0 0 0 0 9.8741 7.3776 0.8276 H 0 0 0 0 0 0 3.7576 2.3210 0.5846 H 0 0 0 0 0 0 2.1949 0.9640 1.6993 H 0 0 0 0 0 0 0.1932 -0.4856 1.5714 H 0 0 0 0 0 0 1.4374 2.2860 -2.3644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 36 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01190017 > 7.44358 > 8.26634e-05 > 1 > ZINC01190017-666 $$$$ ZINC01192383 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2300 4.4034 0.6677 C 0 0 0 0 0 0 -0.6966 3.0881 0.2015 C 0 0 0 0 0 0 -1.2720 1.9124 -0.2137 C 0 0 0 0 0 0 -0.1890 1.0432 -0.5407 C 0 0 0 0 0 0 0.9559 1.7425 -0.2870 C 0 0 0 0 0 0 0.6629 2.9885 0.1676 O 0 0 0 0 0 0 -2.7356 1.7039 -0.2996 C 0 0 0 0 0 0 -3.5234 2.6413 -0.4246 O 0 0 0 0 0 0 -3.1359 0.4297 -0.1800 N 0 0 0 0 0 0 -4.4297 0.0272 -0.2244 N 0 0 0 0 0 0 -4.6669 -1.2268 -0.0786 C 0 0 0 0 0 0 -6.0344 -1.7687 -0.1103 C 0 0 0 0 0 0 -6.2302 -3.1577 0.0569 C 0 0 0 0 0 0 -7.5323 -3.7187 0.0325 C 0 0 0 0 0 0 -8.6374 -2.8611 -0.1630 C 0 0 0 0 0 0 -8.4489 -1.4763 -0.3300 C 0 0 0 0 0 0 -7.1550 -0.9299 -0.3042 C 0 0 0 0 0 0 -10.0529 -0.2791 -0.6073 Br 0 0 0 0 0 0 -9.9067 -3.3635 -0.1927 O 0 0 0 0 0 0 -7.7930 -5.0647 0.1891 O 0 0 0 0 0 0 -6.7031 -5.9508 0.3908 C 0 0 0 0 0 0 -0.4286 5.0554 1.0152 H 0 0 0 0 0 0 -1.7539 4.9130 -0.1412 H 0 0 0 0 0 0 -1.9345 4.2664 1.4880 H 0 0 0 0 0 0 -0.2374 0.0350 -0.9236 H 0 0 0 0 0 0 2.0103 1.5223 -0.3765 H 0 0 0 0 0 0 -2.4402 -0.2845 -0.0403 H 0 0 0 0 0 0 -3.8439 -1.9271 0.0747 H 0 0 0 0 0 0 -5.3648 -3.7853 0.2042 H 0 0 0 0 0 0 -7.0337 0.1364 -0.4345 H 0 0 0 0 0 0 -10.5482 -2.6808 -0.3299 H 0 0 0 0 0 0 -7.0830 -6.9670 0.4966 H 0 0 0 0 0 0 -6.0192 -5.9422 -0.4589 H 0 0 0 0 0 0 -6.1548 -5.7082 1.3020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC01192383 > 11.4737 > 6.98626e-05 > 1 > ZINC01192383-667 $$$$ ZINC01202925 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 9.5151 -3.3221 3.1926 C 0 0 0 0 0 0 9.3413 -2.7832 1.8912 O 0 0 0 0 0 0 8.2148 -2.0292 1.6358 C 0 0 0 0 0 0 7.2308 -1.7262 2.6215 C 0 0 0 0 0 0 6.0884 -0.9613 2.2989 C 0 0 0 0 0 0 5.9477 -0.5037 0.9789 C 0 0 0 0 0 0 6.8937 -0.7885 0.0182 C 0 0 0 0 0 0 8.0447 -1.5464 0.3118 C 0 0 0 0 0 0 8.9581 -1.8380 -0.6679 O 0 0 0 0 0 0 10.1369 -1.0531 -0.5987 C 0 0 0 0 0 0 6.4405 -0.1760 -1.2317 C 0 0 0 0 0 0 7.0196 -0.1749 -2.3164 O 0 0 0 0 0 0 5.2338 0.4206 -0.9845 O 0 0 0 0 0 0 4.8557 0.3123 0.3681 C 0 0 1 0 0 0 4.8182 1.3080 0.8135 H 0 0 0 0 0 0 3.5687 -0.3323 0.5581 N 0 0 0 0 0 0 2.3862 0.2082 0.2028 C 0 0 0 0 0 0 1.2294 -0.5935 0.3030 C 0 0 0 0 0 0 -0.0311 -0.0762 -0.0536 C 0 0 0 0 0 0 -0.1445 1.2478 -0.5142 C 0 0 0 0 0 0 1.0028 2.0545 -0.6187 C 0 0 0 0 0 0 2.2642 1.5394 -0.2617 C 0 0 0 0 0 0 -1.9514 1.9889 -1.0238 Br 0 0 0 0 0 0 10.4362 -3.9041 3.2194 H 0 0 0 0 0 0 9.6018 -2.5344 3.9421 H 0 0 0 0 0 0 8.6958 -3.9906 3.4607 H 0 0 0 0 0 0 7.3289 -2.0749 3.6376 H 0 0 0 0 0 0 5.3410 -0.7331 3.0453 H 0 0 0 0 0 0 10.7816 -1.2914 -1.4444 H 0 0 0 0 0 0 9.9024 0.0112 -0.6466 H 0 0 0 0 0 0 10.6999 -1.2458 0.3149 H 0 0 0 0 0 0 3.6058 -1.3353 0.6738 H 0 0 0 0 0 0 1.2942 -1.6124 0.6557 H 0 0 0 0 0 0 -0.9139 -0.6932 0.0250 H 0 0 0 0 0 0 0.9127 3.0696 -0.9759 H 0 0 0 0 0 0 3.1249 2.1831 -0.3610 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01202925 > 14_R_13_16_6_15 > 19.5838 > 8.21294e-05 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC01202925-668 $$$$ ZINC01202928 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.8336 3.3963 2.4516 C 0 0 0 0 0 0 1.6190 2.8149 2.0033 O 0 0 0 0 0 0 0.5585 3.6477 1.7128 C 0 0 0 0 0 0 0.6357 5.0696 1.7729 C 0 0 0 0 0 0 -0.4880 5.8730 1.4791 C 0 0 0 0 0 0 -1.6865 5.2328 1.1247 C 0 0 0 0 0 0 -1.7704 3.8591 1.0549 C 0 0 0 0 0 0 -0.6653 3.0326 1.3399 C 0 0 0 0 0 0 -0.7811 1.6677 1.2864 O 0 0 0 0 0 0 -0.2074 1.0929 0.1242 C 0 0 0 0 0 0 -3.1339 3.5284 0.6375 C 0 0 0 0 0 0 -3.6066 2.4093 0.4472 O 0 0 0 0 0 0 -3.8075 4.7064 0.4597 O 0 0 0 0 0 0 -3.0141 5.8250 0.7811 C 0 0 2 0 0 0 -3.4457 6.3376 1.6428 H 0 0 0 0 0 0 -2.8850 6.7745 -0.3099 N 0 0 0 0 0 0 -3.8906 7.5420 -0.7748 C 0 0 0 0 0 0 -5.1570 7.6039 -0.1460 C 0 0 0 0 0 0 -6.1731 8.4241 -0.6739 C 0 0 0 0 0 0 -5.9340 9.1883 -1.8302 C 0 0 0 0 0 0 -4.6781 9.1319 -2.4606 C 0 0 0 0 0 0 -3.6611 8.3117 -1.9349 C 0 0 0 0 0 0 -7.3907 10.3647 -2.5838 Br 0 0 0 0 0 0 3.5510 2.6049 2.6685 H 0 0 0 0 0 0 3.2736 4.0389 1.6880 H 0 0 0 0 0 0 2.6878 3.9685 3.3688 H 0 0 0 0 0 0 1.5502 5.5704 2.0496 H 0 0 0 0 0 0 -0.4318 6.9509 1.5311 H 0 0 0 0 0 0 -0.3977 0.0198 0.1185 H 0 0 0 0 0 0 0.8722 1.2406 0.0889 H 0 0 0 0 0 0 -0.6477 1.5153 -0.7802 H 0 0 0 0 0 0 -2.0946 6.6217 -0.9200 H 0 0 0 0 0 0 -5.3765 7.0250 0.7383 H 0 0 0 0 0 0 -7.1396 8.4671 -0.1941 H 0 0 0 0 0 0 -4.4980 9.7198 -3.3484 H 0 0 0 0 0 0 -2.7033 8.2843 -2.4335 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC01202928 > 14_S_13_16_6_15 > 19.6101 > 9.77827e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC01202928-669 $$$$ ZINC01206116 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8333 -3.7152 2.6917 C 0 0 0 0 0 0 2.0205 -2.7326 1.8678 C 0 0 0 0 0 0 1.8700 -2.9490 0.4826 C 0 0 0 0 0 0 1.1220 -2.0524 -0.3028 C 0 0 0 0 0 0 0.5212 -0.9228 0.2869 C 0 0 0 0 0 0 0.6583 -0.7140 1.6760 C 0 0 0 0 0 0 1.4068 -1.6086 2.4693 C 0 0 0 0 0 0 1.5349 -1.3519 3.9603 C 0 0 0 0 0 0 -0.1726 -0.0715 -0.4888 N 0 0 0 0 0 0 -0.3730 1.6307 -0.3208 S 0 0 0 0 0 0 -0.7651 2.0932 -1.6588 O 0 0 0 0 0 0 -1.2384 1.8298 0.8507 O 0 0 0 0 0 0 1.2801 2.2091 0.0369 C 0 0 0 0 0 0 1.6164 2.6384 1.3340 C 0 0 0 0 0 0 2.9303 3.0678 1.6078 C 0 0 0 0 0 0 3.9125 3.0673 0.5832 C 0 0 0 0 0 0 3.5506 2.6327 -0.7129 C 0 0 0 0 0 0 2.2396 2.2064 -0.9886 C 0 0 0 0 0 0 4.9220 2.6120 -2.1969 Br 0 0 0 0 0 0 5.2176 3.4682 0.7718 O 0 0 0 0 0 0 5.6092 3.9158 2.0610 C 0 0 0 0 0 0 2.2120 -4.1731 3.4617 H 0 0 0 0 0 0 3.2402 -4.5147 2.0721 H 0 0 0 0 0 0 3.6694 -3.2094 3.1749 H 0 0 0 0 0 0 2.3287 -3.8063 0.0116 H 0 0 0 0 0 0 1.0255 -2.2388 -1.3624 H 0 0 0 0 0 0 0.1764 0.1307 2.1456 H 0 0 0 0 0 0 1.1246 -2.1876 4.5277 H 0 0 0 0 0 0 2.5813 -1.2238 4.2379 H 0 0 0 0 0 0 0.9970 -0.4516 4.2585 H 0 0 0 0 0 0 -0.4096 -0.3974 -1.4111 H 0 0 0 0 0 0 0.8655 2.6327 2.1113 H 0 0 0 0 0 0 3.1593 3.3904 2.6118 H 0 0 0 0 0 0 1.9677 1.8742 -1.9792 H 0 0 0 0 0 0 6.6622 4.1964 2.0386 H 0 0 0 0 0 0 5.0411 4.7950 2.3682 H 0 0 0 0 0 0 5.4942 3.1298 2.8086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01206116 > -20.3143 > 0.000114077 > 1 > ZINC01206116-670 $$$$ ZINC01206954 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.0484 -3.5618 2.8370 C 0 0 0 0 0 0 2.1990 -2.6061 2.0248 C 0 0 0 0 0 0 1.6632 -1.4491 2.6248 C 0 0 0 0 0 0 0.8756 -0.5600 1.8688 C 0 0 0 0 0 0 0.6219 -0.8156 0.5035 C 0 0 0 0 0 0 1.1504 -1.9806 -0.0902 C 0 0 0 0 0 0 1.9393 -2.8696 0.6650 C 0 0 0 0 0 0 -0.1174 0.0206 -0.2461 N 0 0 0 0 0 0 -0.2991 1.7284 -0.1155 S 0 0 0 0 0 0 -0.8136 2.1488 -1.4257 O 0 0 0 0 0 0 -1.0514 1.9687 1.1243 O 0 0 0 0 0 0 1.3807 2.3114 0.0674 C 0 0 0 0 0 0 1.8354 2.7871 1.3111 C 0 0 0 0 0 0 3.1689 3.2223 1.4460 C 0 0 0 0 0 0 4.0521 3.1809 0.3357 C 0 0 0 0 0 0 3.5720 2.6997 -0.9043 C 0 0 0 0 0 0 2.2412 2.2677 -1.0415 C 0 0 0 0 0 0 4.8001 2.6196 -2.5070 Br 0 0 0 0 0 0 5.3690 3.5843 0.3878 O 0 0 0 0 0 0 5.8772 4.0809 1.6170 C 0 0 0 0 0 0 2.9424 -4.5839 2.4722 H 0 0 0 0 0 0 4.0997 -3.2806 2.7708 H 0 0 0 0 0 0 2.7545 -3.5490 3.8871 H 0 0 0 0 0 0 1.8473 -1.2403 3.6687 H 0 0 0 0 0 0 0.4587 0.3091 2.3558 H 0 0 0 0 0 0 0.9650 -2.2012 -1.1314 H 0 0 0 0 0 0 2.3434 -3.7545 0.1947 H 0 0 0 0 0 0 -0.4347 -0.3333 -1.1333 H 0 0 0 0 0 0 1.1595 2.8137 2.1541 H 0 0 0 0 0 0 3.4896 3.5814 2.4118 H 0 0 0 0 0 0 1.8787 1.9008 -1.9900 H 0 0 0 0 0 0 5.3388 4.9726 1.9408 H 0 0 0 0 0 0 5.8328 3.3249 2.4021 H 0 0 0 0 0 0 6.9233 4.3580 1.4866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01206954 > -19.2813 > 5.26693e-05 > 1 > ZINC01206954-671 $$$$ ZINC01207176 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.0643 2.5515 5.0177 C 0 0 0 0 0 0 3.0318 3.1070 5.9855 C 0 0 0 0 0 0 2.8148 4.4994 6.0296 C 0 0 0 0 0 0 1.8704 5.0428 6.9181 C 0 0 0 0 0 0 1.1519 4.1978 7.7819 C 0 0 0 0 0 0 1.3619 2.8042 7.7556 C 0 0 0 0 0 0 2.2868 2.2507 6.8339 C 0 0 0 0 0 0 2.4701 0.9218 6.7486 N 0 0 0 0 0 0 1.4230 -0.2112 5.9823 S 0 0 0 0 0 0 0.4587 -0.6416 7.0041 O 0 0 0 0 0 0 2.3309 -1.1658 5.3308 O 0 0 0 0 0 0 0.5859 0.7530 4.7273 C 0 0 0 0 0 0 1.0824 0.7751 3.4108 C 0 0 0 0 0 0 0.4388 1.5615 2.4344 C 0 0 0 0 0 0 -0.7040 2.3316 2.7736 C 0 0 0 0 0 0 -1.1877 2.2911 4.1016 C 0 0 0 0 0 0 -0.5512 1.5010 5.0741 C 0 0 0 0 0 0 -2.8075 3.3788 4.6268 Br 0 0 0 0 0 0 -1.3841 3.1297 1.8790 O 0 0 0 0 0 0 -0.9306 3.1798 0.5346 C 0 0 0 0 0 0 0.6012 1.9372 8.7460 C 0 0 0 0 0 0 3.6223 1.7990 4.3657 H 0 0 0 0 0 0 4.4795 3.3363 4.3850 H 0 0 0 0 0 0 4.8879 2.0937 5.5661 H 0 0 0 0 0 0 3.3710 5.1614 5.3819 H 0 0 0 0 0 0 1.7057 6.1105 6.9471 H 0 0 0 0 0 0 0.4422 4.6273 8.4744 H 0 0 0 0 0 0 3.4241 0.6613 6.5658 H 0 0 0 0 0 0 1.9550 0.1899 3.1581 H 0 0 0 0 0 0 0.8427 1.5588 1.4337 H 0 0 0 0 0 0 -0.9248 1.4766 6.0857 H 0 0 0 0 0 0 -0.9714 2.1973 0.0624 H 0 0 0 0 0 0 0.0853 3.5718 0.4703 H 0 0 0 0 0 0 -1.5768 3.8461 -0.0369 H 0 0 0 0 0 0 0.3451 2.5030 9.6415 H 0 0 0 0 0 0 -0.3237 1.5672 8.3065 H 0 0 0 0 0 0 1.1962 1.0804 9.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01207176 > -25.7265 > 8.14739e-05 > 1 > ZINC01207176-672 $$$$ ZINC01208576 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.4651 -5.3532 -3.2720 C 0 0 0 0 0 0 3.1105 -5.2329 -2.5724 C 0 0 0 0 0 0 2.5438 -3.9766 -2.9171 O 0 0 0 0 0 0 1.3028 -3.6411 -2.4132 C 0 0 0 0 0 0 0.5670 -4.4829 -1.5394 C 0 0 0 0 0 0 -0.6952 -4.0889 -1.0573 C 0 0 0 0 0 0 -1.2428 -2.8557 -1.4461 C 0 0 0 0 0 0 -0.5248 -2.0115 -2.3092 C 0 0 0 0 0 0 0.7521 -2.3879 -2.7863 C 0 0 0 0 0 0 1.4929 -1.5009 -3.7091 C 0 0 0 0 0 0 1.6764 -0.2313 -3.5696 N 0 0 0 0 0 0 1.3084 0.3917 -2.4195 N 0 0 0 0 0 0 1.3263 1.7207 -2.2348 C 0 0 0 0 0 0 1.5672 2.5284 -3.1311 O 0 0 0 0 0 0 0.9469 2.1788 -0.8799 C 0 0 0 0 0 0 0.4177 3.3996 -0.5803 C 0 0 0 0 0 0 0.2265 3.3287 0.8314 C 0 0 0 0 0 0 0.6204 2.1671 1.3455 N 0 0 0 0 0 0 1.0703 1.4627 0.2877 N 0 0 0 0 0 0 1.4957 0.5531 0.3935 H 0 0 0 0 0 0 -0.3357 4.3744 1.7445 C 0 0 0 0 0 0 -3.0581 -2.2954 -0.7668 Br 0 0 0 0 0 0 4.3525 -5.2924 -4.3547 H 0 0 0 0 0 0 5.1382 -4.5540 -2.9606 H 0 0 0 0 0 0 4.9434 -6.3044 -3.0379 H 0 0 0 0 0 0 2.4592 -6.0476 -2.8931 H 0 0 0 0 0 0 3.2487 -5.3067 -1.4926 H 0 0 0 0 0 0 0.9468 -5.4418 -1.2218 H 0 0 0 0 0 0 -1.2506 -4.7357 -0.3934 H 0 0 0 0 0 0 -0.9725 -1.0772 -2.6174 H 0 0 0 0 0 0 1.9292 -1.9749 -4.5895 H 0 0 0 0 0 0 0.9944 -0.2071 -1.6745 H 0 0 0 0 0 0 0.2025 4.2051 -1.2675 H 0 0 0 0 0 0 0.3930 4.6624 2.5021 H 0 0 0 0 0 0 -0.6157 5.2714 1.1927 H 0 0 0 0 0 0 -1.2240 4.0068 2.2579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01208576 > 21.0593 > 0.000123267 > 1 > ZINC01208576-673 $$$$ ZINC01216594 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9155 -3.4597 -0.9156 C 0 0 0 0 0 0 0.5235 -2.8370 -0.7431 C 0 0 0 0 0 0 0.5382 -1.3014 -0.8668 C 0 0 0 0 0 0 -0.8360 -0.6609 -0.6414 C 0 0 0 0 0 0 -1.8572 -1.3183 -0.8288 O 0 0 0 0 0 0 -0.8204 0.6289 -0.2627 N 0 0 0 0 0 0 -1.9121 1.4900 0.0339 C 0 0 0 0 0 0 -1.6769 2.8793 -0.0207 C 0 0 0 0 0 0 -2.7056 3.7923 0.2799 C 0 0 0 0 0 0 -3.9845 3.3343 0.6586 C 0 0 0 0 0 0 -4.2219 1.9407 0.7182 C 0 0 0 0 0 0 -3.1937 1.0279 0.4149 C 0 0 0 0 0 0 -4.9737 4.3175 0.9311 N 0 0 0 0 0 0 -6.1490 4.2016 1.5707 C 0 0 0 0 0 0 -6.5881 3.1680 2.0697 O 0 0 0 0 0 0 -6.9203 5.4548 1.6637 C 0 0 0 0 0 0 -8.1433 5.7041 2.2328 C 0 0 0 0 0 0 -8.4164 7.0882 2.0390 C 0 0 0 0 0 0 -7.3310 7.5629 1.3664 C 0 0 0 0 0 0 -6.4053 6.6016 1.1227 O 0 0 0 0 0 0 -7.0830 9.4776 0.7791 Br 0 0 0 0 0 0 2.6098 -3.0964 -0.1574 H 0 0 0 0 0 0 1.8673 -4.5455 -0.8263 H 0 0 0 0 0 0 2.3340 -3.2274 -1.8953 H 0 0 0 0 0 0 0.1167 -3.1232 0.2283 H 0 0 0 0 0 0 -0.1521 -3.2589 -1.4894 H 0 0 0 0 0 0 0.8881 -1.0143 -1.8588 H 0 0 0 0 0 0 1.2455 -0.8886 -0.1468 H 0 0 0 0 0 0 0.0915 1.0537 -0.2285 H 0 0 0 0 0 0 -0.7064 3.2602 -0.3026 H 0 0 0 0 0 0 -2.4976 4.8507 0.2217 H 0 0 0 0 0 0 -5.1873 1.5405 0.9891 H 0 0 0 0 0 0 -3.4135 -0.0270 0.4872 H 0 0 0 0 0 0 -4.7638 5.2594 0.6397 H 0 0 0 0 0 0 -8.7582 4.9654 2.7276 H 0 0 0 0 0 0 -9.2815 7.6572 2.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01216594 > 0.915468 > 0.000163564 > 1 > ZINC01216594-674 $$$$ ZINC01218260 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4343 2.4575 -3.2362 C 0 0 0 0 0 0 0.7274 2.8922 -1.9630 C 0 0 0 0 0 0 -0.6071 3.3443 -2.0415 C 0 0 0 0 0 0 -1.2883 3.7585 -0.8823 C 0 0 0 0 0 0 -0.6400 3.7194 0.3644 C 0 0 0 0 0 0 0.6908 3.2703 0.4520 C 0 0 0 0 0 0 1.3908 2.8612 -0.7104 C 0 0 0 0 0 0 2.7271 2.3736 -0.6711 N 0 0 0 0 0 0 3.6867 2.6053 0.2398 C 0 0 0 0 0 0 3.5727 3.3288 1.2248 O 0 0 0 0 0 0 4.9861 1.9139 -0.0436 C 0 0 0 0 0 0 4.9909 0.5211 -0.2790 C 0 0 0 0 0 0 6.2037 -0.1802 -0.4836 C 0 0 0 0 0 0 7.4286 0.5224 -0.4439 C 0 0 0 0 0 0 7.4221 1.9172 -0.2049 C 0 0 0 0 0 0 6.2150 2.6207 -0.0137 C 0 0 0 0 0 0 6.2739 4.0805 0.1716 N 0 3 0 0 0 0 7.0555 4.5115 1.0120 O 0 0 0 0 0 0 5.6105 4.7801 -0.5874 O 0 5 0 0 0 0 8.5787 -0.2111 -0.6481 O 0 0 0 0 0 0 9.8325 0.4465 -0.5392 C 0 0 0 0 0 0 6.2686 -1.5372 -0.7196 O 0 0 0 0 0 0 5.0741 -2.3009 -0.6478 C 0 0 0 0 0 0 -1.4820 4.2128 1.7865 Cl 0 0 0 0 0 0 1.6943 1.3998 -3.1891 H 0 0 0 0 0 0 0.8022 2.6062 -4.1123 H 0 0 0 0 0 0 2.3455 3.0382 -3.3851 H 0 0 0 0 0 0 -1.1191 3.3787 -2.9924 H 0 0 0 0 0 0 -2.3097 4.1043 -0.9460 H 0 0 0 0 0 0 1.1518 3.2425 1.4280 H 0 0 0 0 0 0 3.0239 1.8485 -1.4765 H 0 0 0 0 0 0 4.0470 -0.0024 -0.2740 H 0 0 0 0 0 0 8.3386 2.4863 -0.1756 H 0 0 0 0 0 0 9.9443 1.2205 -1.2995 H 0 0 0 0 0 0 9.9689 0.8863 0.4498 H 0 0 0 0 0 0 10.6320 -0.2790 -0.6891 H 0 0 0 0 0 0 4.6041 -2.2168 0.3330 H 0 0 0 0 0 0 4.3629 -2.0025 -1.4190 H 0 0 0 0 0 0 5.3113 -3.3525 -0.8092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 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 32 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01218260 > 1.60184 > 0.00010624 > 1 > ZINC01218260-675 $$$$ ZINC01218306 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 11.9832 -1.3571 5.0028 C 0 0 0 0 0 0 10.7980 -2.3032 5.0782 C 0 0 0 0 0 0 10.9186 -3.5188 5.7798 C 0 0 0 0 0 0 9.8265 -4.3987 5.8543 C 0 0 0 0 0 0 8.6114 -4.0694 5.2296 C 0 0 0 0 0 0 8.4656 -2.8571 4.5199 C 0 0 0 0 0 0 9.5773 -1.9675 4.4480 C 0 0 0 0 0 0 9.5118 -0.7758 3.7809 O 0 0 0 0 0 0 7.1483 -2.6022 3.8972 C 0 0 0 0 0 0 6.8870 -1.5447 3.2150 N 0 0 0 0 0 0 5.6434 -1.4202 2.6932 N 0 0 0 0 0 0 5.2341 -0.3580 1.9833 C 0 0 0 0 0 0 5.9299 0.6368 1.7854 O 0 0 0 0 0 0 3.8138 -0.4188 1.5023 C 0 0 0 0 0 0 3.2412 -1.6457 1.0598 C 0 0 0 0 0 0 1.9065 -1.6974 0.5950 C 0 0 0 0 0 0 1.1731 -0.5013 0.5759 C 0 0 0 0 0 0 1.7258 0.6929 0.9877 C 0 0 0 0 0 0 3.0477 0.7723 1.4521 C 0 0 0 0 0 0 0.8099 1.6855 0.8594 O 0 0 0 0 0 0 -0.3460 1.0774 0.3431 C 0 0 0 0 0 0 -0.1070 -0.2970 0.1757 O 0 0 0 0 0 0 9.9990 -6.1406 6.8595 Br 0 0 0 0 0 0 12.2653 -1.1907 3.9627 H 0 0 0 0 0 0 11.7225 -0.3931 5.4406 H 0 0 0 0 0 0 12.8508 -1.7495 5.5332 H 0 0 0 0 0 0 11.8467 -3.7842 6.2645 H 0 0 0 0 0 0 7.7900 -4.7665 5.3047 H 0 0 0 0 0 0 8.6557 -0.6269 3.3901 H 0 0 0 0 0 0 6.3746 -3.3596 4.0349 H 0 0 0 0 0 0 4.9948 -2.1712 2.8689 H 0 0 0 0 0 0 3.8251 -2.5544 1.0563 H 0 0 0 0 0 0 1.4627 -2.6215 0.2552 H 0 0 0 0 0 0 3.4671 1.7189 1.7628 H 0 0 0 0 0 0 -0.5947 1.5255 -0.6197 H 0 0 0 0 0 0 -1.1766 1.2240 1.0345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01218306 > 20.9025 > 5.64825e-05 > 1 > ZINC01218306-676 $$$$ ZINC01230401 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.7436 2.1119 -1.8080 C 0 0 0 0 0 0 -1.0671 2.4133 -0.4676 C 0 0 0 0 0 0 -0.5479 1.3566 0.3414 C 0 0 0 0 0 0 0.1229 1.6678 1.5470 C 0 0 0 0 0 0 0.2903 2.9998 1.9565 C 0 0 0 0 0 0 -0.2352 4.0378 1.1716 C 0 0 0 0 0 0 -0.9276 3.7636 -0.0274 C 0 0 0 0 0 0 -1.4839 4.9084 -0.7765 N 0 3 0 0 0 0 -0.7661 5.8932 -0.9182 O 0 0 0 0 0 0 -2.6388 4.8373 -1.1836 O 0 5 0 0 0 0 -0.7222 -0.0952 -0.0203 C 0 0 0 0 0 0 -1.8105 -0.5256 -0.3956 O 0 0 0 0 0 0 0.4041 -0.8185 0.0750 N 0 0 0 0 0 0 0.6477 -2.1976 -0.1645 C 0 0 0 0 0 0 -0.3532 -3.1415 -0.5017 C 0 0 0 0 0 0 -0.0221 -4.5012 -0.7230 C 0 0 0 0 0 0 1.3258 -4.8989 -0.5967 C 0 0 0 0 0 0 2.3216 -3.9654 -0.2571 C 0 0 0 0 0 0 1.9923 -2.6072 -0.0367 C 0 0 0 0 0 0 2.9138 -1.6356 0.3034 O 0 0 0 0 0 0 4.2788 -2.0144 0.4166 C 0 0 0 0 0 0 1.7792 -6.5454 -0.8555 Cl 0 0 0 0 0 0 -0.9440 -5.4727 -1.0560 O 0 0 0 0 0 0 -2.3045 -5.0938 -1.2088 C 0 0 0 0 0 0 -2.8103 1.9388 -1.6597 H 0 0 0 0 0 0 -1.6256 2.9261 -2.5223 H 0 0 0 0 0 0 -1.3220 1.2347 -2.2979 H 0 0 0 0 0 0 0.5028 0.8781 2.1808 H 0 0 0 0 0 0 0.8043 3.2255 2.8802 H 0 0 0 0 0 0 -0.1220 5.0626 1.4962 H 0 0 0 0 0 0 1.2271 -0.2989 0.3419 H 0 0 0 0 0 0 -1.3786 -2.8263 -0.5889 H 0 0 0 0 0 0 3.3347 -4.3249 -0.1719 H 0 0 0 0 0 0 4.8749 -1.1400 0.6778 H 0 0 0 0 0 0 4.4232 -2.7572 1.2025 H 0 0 0 0 0 0 4.6644 -2.4053 -0.5261 H 0 0 0 0 0 0 -2.7160 -4.6987 -0.2790 H 0 0 0 0 0 0 -2.4274 -4.3552 -2.0022 H 0 0 0 0 0 0 -2.8925 -5.9699 -1.4818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01230401 > 31.449 > 7.06714e-05 > 1 > ZINC01230401-677 $$$$ ZINC01230710 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1983 7.7471 0.7747 C 0 0 0 0 0 0 1.0261 6.6117 0.2084 C 0 0 0 0 0 0 2.2148 6.2187 0.8445 C 0 0 0 0 0 0 2.9976 5.1650 0.3270 C 0 0 0 0 0 0 2.5741 4.4749 -0.8491 C 0 0 0 0 0 0 1.3828 4.9033 -1.5098 C 0 0 0 0 0 0 0.6208 5.9601 -0.9677 C 0 0 0 0 0 0 0.8827 4.2940 -2.8103 C 0 0 0 0 0 0 3.5557 3.0601 -1.4729 S 0 0 0 0 0 0 4.9425 3.4835 -1.7100 O 0 0 0 0 0 0 2.8305 2.2848 -2.4891 O 0 0 0 0 0 0 3.6613 1.9794 -0.1301 N 0 0 0 0 0 0 2.6899 1.4920 0.6628 C 0 0 0 0 0 0 1.3270 1.5678 0.3070 C 0 0 0 0 0 0 0.3401 1.0619 1.1719 C 0 0 0 0 0 0 0.6973 0.4665 2.3972 C 0 0 0 0 0 0 2.0654 0.3646 2.7557 C 0 0 0 0 0 0 3.0471 0.8853 1.8830 C 0 0 0 0 0 0 2.5028 -0.2550 4.0159 N 0 3 0 0 0 0 3.3913 0.3156 4.6410 O 0 0 0 0 0 0 2.0098 -1.3268 4.3473 O 0 5 0 0 0 0 -0.5762 -0.0821 3.4301 Cl 0 0 0 0 0 0 4.2819 4.8294 1.0728 C 0 0 0 0 0 0 0.5258 8.6979 0.3533 H 0 0 0 0 0 0 -0.8586 7.6141 0.5415 H 0 0 0 0 0 0 0.2976 7.7999 1.8593 H 0 0 0 0 0 0 2.5303 6.7378 1.7386 H 0 0 0 0 0 0 -0.2837 6.2834 -1.4636 H 0 0 0 0 0 0 0.5100 3.2824 -2.6497 H 0 0 0 0 0 0 0.0668 4.8765 -3.2383 H 0 0 0 0 0 0 1.6773 4.2667 -3.5567 H 0 0 0 0 0 0 4.6148 1.7576 0.1052 H 0 0 0 0 0 0 1.0187 2.0083 -0.6296 H 0 0 0 0 0 0 -0.7018 1.1352 0.8957 H 0 0 0 0 0 0 4.0860 0.8111 2.1711 H 0 0 0 0 0 0 5.1335 4.7591 0.3980 H 0 0 0 0 0 0 4.5274 5.6047 1.7989 H 0 0 0 0 0 0 4.1826 3.8957 1.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 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 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 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01230710 > 13.2069 > 0.000110575 > 1 > ZINC01230710-678 $$$$ ZINC01234413 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4423 -1.4625 -1.6474 C 0 0 0 0 0 0 -4.2671 -1.0282 -0.5764 O 0 0 0 0 0 0 -3.7637 -0.1481 0.3612 C 0 0 0 0 0 0 -2.4249 0.3247 0.3109 C 0 0 0 0 0 0 -1.9223 1.2262 1.2800 C 0 0 0 0 0 0 -2.7797 1.6545 2.3099 C 0 0 0 0 0 0 -4.1045 1.1959 2.3720 C 0 0 0 0 0 0 -4.6162 0.2968 1.4120 C 0 0 0 0 0 0 -6.0352 -0.1208 1.5804 C 0 0 0 0 0 0 -6.6923 -0.9181 0.8408 N 0 0 0 0 0 0 -8.0198 -1.1993 1.1666 C 0 0 0 0 0 0 -8.3908 -1.7347 2.4226 C 0 0 0 0 0 0 -9.7413 -2.0198 2.7058 C 0 0 0 0 0 0 -10.7397 -1.7903 1.7314 C 0 0 0 0 0 0 -10.3674 -1.2544 0.4807 C 0 0 0 0 0 0 -9.0166 -0.9732 0.1968 C 0 0 0 0 0 0 -12.1840 -2.0757 2.0189 C 0 0 0 0 0 0 -13.0913 -1.4085 1.5376 O 0 0 0 0 0 0 -12.4287 -3.1415 2.7698 N 0 0 0 0 0 0 -2.1160 2.9394 3.7211 Br 0 0 0 0 0 0 -0.6343 1.7199 1.2859 O 0 0 0 0 0 0 0.2550 1.3162 0.2555 C 0 0 0 0 0 0 -4.0139 -2.1357 -2.2864 H 0 0 0 0 0 0 -3.1135 -0.6253 -2.2643 H 0 0 0 0 0 0 -2.5737 -2.0136 -1.2849 H 0 0 0 0 0 0 -1.7732 -0.0073 -0.4787 H 0 0 0 0 0 0 -4.7291 1.5504 3.1787 H 0 0 0 0 0 0 -6.5375 0.3313 2.4416 H 0 0 0 0 0 0 -7.6407 -1.9324 3.1744 H 0 0 0 0 0 0 -10.0027 -2.4066 3.6793 H 0 0 0 0 0 0 -11.1233 -1.0633 -0.2682 H 0 0 0 0 0 0 -8.7456 -0.5747 -0.7703 H 0 0 0 0 0 0 -11.6641 -3.7126 3.0863 H 0 0 0 0 0 0 -13.3899 -3.3788 2.9505 H 0 0 0 0 0 0 0.4202 0.2381 0.2705 H 0 0 0 0 0 0 1.2207 1.7986 0.4063 H 0 0 0 0 0 0 -0.1114 1.6143 -0.7278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 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 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 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 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01234413 > -0.417038 > 0.000106038 > 1 > ZINC01234413-679 $$$$ ZINC01238615 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.7671 -1.8733 1.4069 C 0 0 0 0 0 0 -4.6946 -0.7023 1.4046 C 0 0 0 0 0 0 -4.4032 0.6389 1.4435 C 0 0 0 0 0 0 -5.6608 1.3369 1.4114 C 0 0 0 0 0 0 -6.0410 2.6992 1.4171 C 0 0 0 0 0 0 -7.3976 3.0773 1.3759 C 0 0 0 0 0 0 -8.4080 2.0974 1.3288 C 0 0 0 0 0 0 -8.0621 0.7326 1.3210 C 0 0 0 0 0 0 -6.7047 0.3679 1.3608 C 0 0 0 0 0 0 -6.0706 -0.8564 1.3608 N 0 0 0 0 0 0 -6.5275 -1.7552 1.3310 H 0 0 0 0 0 0 -7.8219 4.7480 1.3823 Cl 0 0 0 0 0 0 -3.0383 1.2508 1.4971 C 0 0 0 0 0 0 -2.4879 1.5249 0.0877 C 0 0 0 0 0 0 -1.1213 2.0518 0.1185 N 0 0 0 0 0 0 -0.0104 1.2393 0.2622 C 0 0 0 0 0 0 0.0290 0.0154 0.3687 O 0 0 0 0 0 0 1.0509 2.0525 0.2765 O 0 0 0 0 0 0 0.7583 3.4179 0.0057 C 0 0 0 0 0 0 -0.7964 3.4656 0.1827 C 0 0 1 0 0 0 -1.5514 4.3215 -0.8546 C 0 0 0 0 0 0 -1.1292 3.9951 1.4540 O 0 0 0 0 0 0 1.5571 4.3097 0.9784 C 0 0 0 0 0 0 1.2343 3.6697 -1.4412 C 0 0 0 0 0 0 -3.4698 -2.1283 2.4243 H 0 0 0 0 0 0 -4.2304 -2.7518 0.9578 H 0 0 0 0 0 0 -2.8603 -1.6534 0.8415 H 0 0 0 0 0 0 -5.2785 3.4615 1.4527 H 0 0 0 0 0 0 -9.4455 2.3986 1.2979 H 0 0 0 0 0 0 -8.8332 -0.0213 1.2838 H 0 0 0 0 0 0 -2.3602 0.5929 2.0426 H 0 0 0 0 0 0 -3.0794 2.1788 2.0673 H 0 0 0 0 0 0 -3.1513 2.2064 -0.4425 H 0 0 0 0 0 0 -2.4924 0.6002 -0.4926 H 0 0 0 0 0 0 -1.4716 3.9121 -1.8616 H 0 0 0 0 0 0 -2.6129 4.3974 -0.6184 H 0 0 0 0 0 0 -1.1622 5.3398 -0.8741 H 0 0 0 0 0 0 -1.2002 3.2831 2.0716 H 0 0 0 0 0 0 2.6299 4.2168 0.8104 H 0 0 0 0 0 0 1.2886 5.3591 0.8541 H 0 0 0 0 0 0 1.3738 4.0415 2.0191 H 0 0 0 0 0 0 0.7253 3.0207 -2.1545 H 0 0 0 0 0 0 1.0610 4.7024 -1.7443 H 0 0 0 0 0 0 2.3034 3.4791 -1.5400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 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 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01238615 > 20_S_22_15_19_21 > -8.30318 > 5.11051e-05 > 1 > 20_S_22_15_19_21 > 20_S_22_15_19_21 > ZINC01238615-680 $$$$ ZINC01238616 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.3743 3.9236 -1.4703 C 0 0 0 0 0 0 -0.5349 2.7973 -1.8393 C 0 0 0 0 0 0 -0.7006 1.5773 -1.2313 C 0 0 0 0 0 0 -1.7036 0.8726 -1.9844 C 0 0 0 0 0 0 -2.3174 -0.3968 -1.8761 C 0 0 0 0 0 0 -3.2980 -0.8135 -2.7978 C 0 0 0 0 0 0 -3.6885 0.0339 -3.8527 C 0 0 0 0 0 0 -3.0972 1.3048 -3.9871 C 0 0 0 0 0 0 -2.1202 1.7094 -3.0604 C 0 0 0 0 0 0 -1.3823 2.8670 -2.9330 N 0 0 0 0 0 0 -1.4371 3.6692 -3.5421 H 0 0 0 0 0 0 -4.0226 -2.3687 -2.6321 Cl 0 0 0 0 0 0 0.0193 1.0850 -0.0147 C 0 0 0 0 0 0 -0.7356 1.4458 1.2742 C 0 0 0 0 0 0 -0.0190 0.9843 2.4629 N 0 0 0 0 0 0 1.0012 1.7056 3.0564 C 0 0 0 0 0 0 1.4985 2.7666 2.6854 O 0 0 0 0 0 0 1.3571 1.0225 4.1496 O 0 0 0 0 0 0 0.7098 -0.2352 4.3044 C 0 0 0 0 0 0 -0.4561 -0.1412 3.2636 C 0 0 2 0 0 0 -0.7069 -1.4119 2.4261 C 0 0 0 0 0 0 -1.6801 0.1612 3.9105 O 0 0 0 0 0 0 1.7744 -1.2998 3.9640 C 0 0 0 0 0 0 0.2636 -0.3957 5.7721 C 0 0 0 0 0 0 1.3721 3.7638 -1.8793 H 0 0 0 0 0 0 0.0023 4.8774 -1.8446 H 0 0 0 0 0 0 0.4696 4.0089 -0.3870 H 0 0 0 0 0 0 -2.0304 -1.0568 -1.0731 H 0 0 0 0 0 0 -4.4416 -0.2956 -4.5543 H 0 0 0 0 0 0 -3.3944 1.9576 -4.7932 H 0 0 0 0 0 0 0.1511 0.0046 -0.0777 H 0 0 0 0 0 0 1.0261 1.5043 0.0146 H 0 0 0 0 0 0 -0.8716 2.5272 1.3335 H 0 0 0 0 0 0 -1.7383 1.0176 1.2540 H 0 0 0 0 0 0 0.1507 -1.6733 1.8067 H 0 0 0 0 0 0 -0.9267 -2.2642 3.0697 H 0 0 0 0 0 0 -1.5591 -1.2904 1.7572 H 0 0 0 0 0 0 -1.8431 1.0898 3.8400 H 0 0 0 0 0 0 2.6272 -1.2299 4.6398 H 0 0 0 0 0 0 1.3719 -2.3089 4.0542 H 0 0 0 0 0 0 2.1582 -1.1798 2.9505 H 0 0 0 0 0 0 -0.3606 0.4361 6.0991 H 0 0 0 0 0 0 -0.3096 -1.3133 5.9067 H 0 0 0 0 0 0 1.1203 -0.4346 6.4448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 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 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01238616 > 20_R_22_15_19_21 > -9.12973 > 7.59112e-05 > 1 > 20_R_22_15_19_21 > 20_R_22_15_19_21 > ZINC01238616-681 $$$$ ZINC01240239 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.9641 0.0002 5.2485 C 0 0 0 0 0 0 -3.9590 0.7506 4.5885 O 0 0 0 0 0 0 -3.3893 0.2514 3.4792 C 0 0 0 0 0 0 -3.6892 -0.8368 2.9867 O 0 0 0 0 0 0 -2.3595 1.1525 2.9082 C 0 0 0 0 0 0 -2.0333 2.4330 3.5086 C 0 0 0 0 0 0 -1.1011 3.2292 2.9492 C 0 0 0 0 0 0 -0.3804 2.8477 1.7275 C 0 0 0 0 0 0 0.4589 3.5735 1.1929 O 0 0 0 0 0 0 -0.7087 1.6243 1.2115 N 0 0 0 0 0 0 -1.6917 0.7989 1.7929 C 0 0 0 0 0 0 -0.0532 1.1253 -0.0043 C 0 0 0 0 0 0 -0.7611 1.6293 -1.2731 C 0 0 0 0 0 0 -0.0950 1.1116 -2.5322 C 0 0 0 0 0 0 1.0024 1.8036 -3.0855 C 0 0 0 0 0 0 1.6287 1.3221 -4.2516 C 0 0 0 0 0 0 1.1591 0.1449 -4.8675 C 0 0 0 0 0 0 0.0654 -0.5483 -4.3163 C 0 0 0 0 0 0 -0.5613 -0.0673 -3.1505 C 0 0 0 0 0 0 1.7572 -0.3314 -5.9960 O 0 0 0 0 0 0 -0.7773 4.9463 3.8864 Br 0 0 0 0 0 0 -5.8143 -0.1758 4.5881 H 0 0 0 0 0 0 -4.5752 -0.9640 5.5788 H 0 0 0 0 0 0 -5.3192 0.5428 6.1244 H 0 0 0 0 0 0 -2.5328 2.7641 4.4073 H 0 0 0 0 0 0 -1.8696 -0.1328 1.2723 H 0 0 0 0 0 0 -0.0339 0.0346 -0.0015 H 0 0 0 0 0 0 0.9964 1.4262 -0.0210 H 0 0 0 0 0 0 -1.8083 1.3236 -1.2689 H 0 0 0 0 0 0 -0.7610 2.7203 -1.2996 H 0 0 0 0 0 0 1.3690 2.7055 -2.6158 H 0 0 0 0 0 0 2.4676 1.8640 -4.6622 H 0 0 0 0 0 0 -0.2930 -1.4511 -4.7893 H 0 0 0 0 0 0 -1.3989 -0.6093 -2.7361 H 0 0 0 0 0 0 2.4776 0.2008 -6.2949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01240239 > 10.7802 > 6.97313e-05 > 1 > ZINC01240239-682 $$$$ ZINC01240300 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.9303 -4.5583 -0.6505 C 0 0 0 0 0 0 -1.3009 -3.1792 -0.8166 N 0 0 0 0 0 0 -0.5377 -2.1055 -0.4100 C 0 0 0 0 0 0 -0.8834 -0.8288 -0.5607 C 0 0 0 0 0 0 -2.1486 -0.4447 -1.1874 C 0 0 0 0 0 0 -2.5341 0.7157 -1.3410 O 0 0 0 0 0 0 -2.9196 -1.5612 -1.6078 N 0 0 0 0 0 0 -2.5435 -2.9172 -1.4390 C 0 0 0 0 0 0 -3.2695 -3.8392 -1.8155 O 0 0 0 0 0 0 -4.2029 -1.3290 -2.2392 C 0 0 0 0 0 0 0.1353 -0.0475 -0.0184 N 0 0 0 0 0 0 1.1116 -0.8581 0.4850 C 0 0 0 0 0 0 2.5288 -0.4785 1.2626 S 0 0 0 0 0 0 0.6854 -2.1137 0.2247 N 0 0 0 0 0 0 1.1938 -2.9435 0.4859 H 0 0 0 0 0 0 0.1325 1.4212 0.0312 C 0 0 0 0 0 0 -0.6467 1.9354 1.2530 C 0 0 0 0 0 0 -0.6947 3.4671 1.3165 C 0 0 0 0 0 0 -1.4820 3.9562 2.5161 C 0 0 0 0 0 0 -2.8742 4.1582 2.4138 C 0 0 0 0 0 0 -3.6074 4.6065 3.5298 C 0 0 0 0 0 0 -2.9514 4.8524 4.7516 C 0 0 0 0 0 0 -1.5618 4.6485 4.8574 C 0 0 0 0 0 0 -0.8280 4.2002 3.7418 C 0 0 0 0 0 0 -1.6922 -5.0277 -0.0251 H 0 0 0 0 0 0 -0.8924 -5.0086 -1.6445 H 0 0 0 0 0 0 0.0458 -4.6046 -0.1699 H 0 0 0 0 0 0 -4.2151 -1.8879 -3.1769 H 0 0 0 0 0 0 -4.9669 -1.6945 -1.5512 H 0 0 0 0 0 0 -4.3549 -0.2709 -2.4514 H 0 0 0 0 0 0 1.1512 1.8116 0.0522 H 0 0 0 0 0 0 -0.2974 1.8211 -0.8873 H 0 0 0 0 0 0 -1.6667 1.5495 1.2300 H 0 0 0 0 0 0 -0.1920 1.5524 2.1679 H 0 0 0 0 0 0 0.3165 3.8741 1.3602 H 0 0 0 0 0 0 -1.1468 3.8659 0.4072 H 0 0 0 0 0 0 -3.3835 3.9676 1.4798 H 0 0 0 0 0 0 -4.6734 4.7610 3.4481 H 0 0 0 0 0 0 -3.5138 5.1963 5.6075 H 0 0 0 0 0 0 -1.0580 4.8350 5.7947 H 0 0 0 0 0 0 0.2373 4.0422 3.8306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 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 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01240300 > 32.927 > 0.000104567 > 1 > ZINC01240300-683 $$$$ ZINC01241358 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0540 3.7372 -3.6137 C 0 0 0 0 0 0 -2.7988 2.4359 -3.6837 C 0 0 0 0 0 0 -2.4714 1.4078 -4.6204 C 0 0 0 0 0 0 -3.2789 0.3065 -4.5235 C 0 0 0 0 0 0 -4.4792 0.5018 -3.2816 S 0 0 0 0 0 0 -3.8525 2.0816 -2.8703 C 0 0 0 0 0 0 -4.4750 2.8593 -1.8177 C 0 0 0 0 0 0 -4.6451 2.5075 -0.5844 N 0 0 0 0 0 0 -4.1753 1.3091 -0.0993 N 0 0 0 0 0 0 -2.8327 0.9652 0.0678 C 0 0 0 0 0 0 -2.7443 -0.2420 0.5239 N 0 0 0 0 0 0 -4.0327 -0.6220 0.6910 N 0 0 0 0 0 0 -4.2626 -1.5316 1.0659 H 0 0 0 0 0 0 -4.9460 0.3000 0.3512 C 0 0 0 0 0 0 -6.6000 0.1526 0.4590 S 0 0 0 0 0 0 -1.6453 1.8151 -0.2446 C 0 0 0 0 0 0 -0.5705 1.2754 -0.9804 C 0 0 0 0 0 0 0.5449 2.0773 -1.2900 C 0 0 0 0 0 0 0.6120 3.4184 -0.8625 C 0 0 0 0 0 0 -0.4627 3.9511 -0.1071 C 0 0 0 0 0 0 -1.5829 3.1531 0.1987 C 0 0 0 0 0 0 1.7366 4.1287 -1.2184 O 0 0 0 0 0 0 1.8514 5.4717 -0.7711 C 0 0 0 0 0 0 -2.0079 4.1268 -2.5974 H 0 0 0 0 0 0 -1.0251 3.6239 -3.9562 H 0 0 0 0 0 0 -2.5284 4.4946 -4.2377 H 0 0 0 0 0 0 -1.6633 1.5129 -5.3306 H 0 0 0 0 0 0 -3.2533 -0.6018 -5.1089 H 0 0 0 0 0 0 -4.8293 3.8444 -2.1214 H 0 0 0 0 0 0 -0.6059 0.2498 -1.3202 H 0 0 0 0 0 0 1.3608 1.6605 -1.8625 H 0 0 0 0 0 0 -0.4545 4.9705 0.2472 H 0 0 0 0 0 0 -2.3970 3.5719 0.7735 H 0 0 0 0 0 0 1.0508 6.0950 -1.1717 H 0 0 0 0 0 0 1.8466 5.5312 0.3181 H 0 0 0 0 0 0 2.7971 5.8870 -1.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01241358 > 52.6373 > 0.000147646 > 1 > ZINC01241358-684 $$$$ ZINC01254638 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -10.0706 3.2889 2.7336 C 0 0 0 0 0 0 -8.8491 2.5531 2.7589 C 0 0 0 0 0 0 -8.0266 3.0360 1.7763 C 0 0 0 0 0 0 -8.7328 4.0482 1.1633 N 0 0 0 0 0 0 -8.3626 4.6028 0.3985 H 0 0 0 0 0 0 -9.9760 4.2145 1.7341 C 0 0 0 0 0 0 -6.6988 2.6226 1.4033 C 0 0 0 0 0 0 -5.7405 2.9750 0.4968 C 0 0 0 0 0 0 -5.8539 4.0833 -0.4832 C 0 0 0 0 0 0 -6.7935 4.8732 -0.5006 O 0 0 0 0 0 0 -4.8705 4.2392 -1.4491 N 0 0 0 0 0 0 -3.8172 3.4971 -1.4126 C 0 0 0 0 0 0 -3.5420 2.5220 -0.4413 N 0 0 0 0 0 0 -4.4793 2.1991 0.4878 C 0 0 0 0 0 0 -4.2592 1.2844 1.2889 O 0 0 0 0 0 0 -2.2283 1.8376 -0.4342 C 0 0 0 0 0 0 -2.2428 0.5479 -1.2810 C 0 0 0 0 0 0 -0.8931 -0.1453 -1.3056 C 0 0 0 0 0 0 -0.6561 -1.2652 -0.5960 C 0 0 0 0 0 0 0.6605 -2.0217 -0.6114 C 0 0 0 0 0 0 1.5653 -1.5971 -1.7804 C 0 0 0 0 0 0 1.5783 -0.0721 -1.9430 C 0 0 0 0 0 0 0.1650 0.4765 -2.2100 C 0 0 0 0 0 0 -2.6207 3.7466 -2.7643 S 0 0 0 0 0 0 -10.9251 3.1529 3.3811 H 0 0 0 0 0 0 -8.5998 1.7465 3.4336 H 0 0 0 0 0 0 -10.6672 4.9670 1.3811 H 0 0 0 0 0 0 -6.4283 1.7894 2.0374 H 0 0 0 0 0 0 -1.9436 1.5774 0.5874 H 0 0 0 0 0 0 -1.4240 2.5058 -0.7379 H 0 0 0 0 0 0 -2.5438 0.7528 -2.3087 H 0 0 0 0 0 0 -2.9891 -0.1390 -0.8782 H 0 0 0 0 0 0 -1.4286 -1.6691 0.0433 H 0 0 0 0 0 0 1.1627 -1.8428 0.3400 H 0 0 0 0 0 0 0.4600 -3.0921 -0.6671 H 0 0 0 0 0 0 2.5772 -1.9732 -1.6250 H 0 0 0 0 0 0 1.2060 -2.0530 -2.7042 H 0 0 0 0 0 0 1.9779 0.3805 -1.0343 H 0 0 0 0 0 0 2.2497 0.2182 -2.7519 H 0 0 0 0 0 0 -0.1209 0.2772 -3.2433 H 0 0 0 0 0 0 0.1730 1.5599 -2.0935 H 0 0 0 0 0 0 -3.3027 4.7115 -3.3874 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 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 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 12 13 1 0 0 0 12 24 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 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 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 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01254638 > 12.2266 > 6.48299e-05 > 1 > ZINC01254638-685 $$$$ ZINC01261946 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.9769 5.8736 1.7170 C 0 0 0 0 0 0 4.9326 4.7205 1.3531 C 0 0 0 0 0 0 4.2710 3.3118 1.3332 C 0 0 0 0 0 0 3.6561 2.8118 -0.0130 C 0 0 1 0 0 0 4.4008 3.4038 -1.2372 C 0 0 0 0 0 0 4.8208 4.8653 -1.0595 C 0 0 0 0 0 0 5.5954 4.9974 0.1231 O 0 0 0 0 0 0 3.7280 1.2712 -0.0563 C 0 0 0 0 0 0 4.8466 0.6605 -0.0950 N 0 0 0 0 0 0 4.9106 -0.7356 -0.1122 C 0 0 0 0 0 0 4.3769 -1.5266 0.9326 C 0 0 0 0 0 0 4.4884 -2.9301 0.8931 C 0 0 0 0 0 0 5.1457 -3.5550 -0.1838 C 0 0 0 0 0 0 5.6956 -2.7734 -1.2178 C 0 0 0 0 0 0 5.5827 -1.3699 -1.1774 C 0 0 0 0 0 0 2.4100 0.7026 -0.0546 N 0 0 0 0 0 0 1.6432 1.7239 -0.0650 C 0 0 0 0 0 0 2.2015 2.9854 -0.0913 N 0 0 0 0 0 0 1.4614 4.2388 -0.0633 C 0 0 0 0 0 0 0.9933 4.5443 1.2964 C 0 0 0 0 0 0 0.6288 4.7828 2.3667 N 0 0 0 0 0 0 -0.1612 1.5631 -0.0572 S 0 0 0 0 0 0 6.0718 4.7285 2.3879 C 0 0 0 0 0 0 3.4746 5.6840 2.6667 H 0 0 0 0 0 0 4.5263 6.8092 1.8270 H 0 0 0 0 0 0 3.2122 6.0626 0.9742 H 0 0 0 0 0 0 3.5535 3.2113 2.1489 H 0 0 0 0 0 0 5.0668 2.6158 1.6040 H 0 0 0 0 0 0 5.3262 2.8513 -1.4092 H 0 0 0 0 0 0 3.8141 3.2773 -2.1477 H 0 0 0 0 0 0 3.9790 5.5519 -1.0655 H 0 0 0 0 0 0 5.4466 5.1620 -1.9015 H 0 0 0 0 0 0 3.8766 -1.0578 1.7672 H 0 0 0 0 0 0 4.0718 -3.5255 1.6920 H 0 0 0 0 0 0 5.2331 -4.6314 -0.2137 H 0 0 0 0 0 0 6.2078 -3.2486 -2.0413 H 0 0 0 0 0 0 6.0138 -0.7766 -1.9704 H 0 0 0 0 0 0 2.0435 5.0673 -0.4472 H 0 0 0 0 0 0 0.5847 4.1737 -0.7072 H 0 0 0 0 0 0 -0.1923 0.2270 -0.0233 H 0 0 0 0 0 0 6.8341 3.9857 2.1489 H 0 0 0 0 0 0 6.5738 5.6961 2.4202 H 0 0 0 0 0 0 5.7024 4.5138 3.3913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01261946 > 4_S_18_8_3_5 > 11.9039 > 8.19634e-05 > 1 > 4_S_18_8_3_5 > 4_S_18_8_3_5 > ZINC01261946-686 $$$$ ZINC01261948 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1199 2.0325 -2.4248 C 0 0 0 0 0 0 -0.6831 1.6501 -1.1709 C 0 0 0 0 0 0 0.2757 1.0893 -0.0956 C 0 0 0 0 0 0 -0.2665 1.0570 1.3622 C 0 0 2 0 0 0 -1.0583 2.3614 1.6628 C 0 0 0 0 0 0 -1.9565 2.8393 0.5071 C 0 0 0 0 0 0 -1.2316 2.8834 -0.7145 O 0 0 0 0 0 0 0.9394 0.9116 2.3050 C 0 0 0 0 0 0 1.7654 1.8654 2.4863 N 0 0 0 0 0 0 2.8565 1.7253 3.3485 C 0 0 0 0 0 0 2.6977 1.4371 4.7247 C 0 0 0 0 0 0 3.8224 1.3337 5.5662 C 0 0 0 0 0 0 5.1147 1.5300 5.0431 C 0 0 0 0 0 0 5.2793 1.8349 3.6785 C 0 0 0 0 0 0 4.1537 1.9374 2.8378 C 0 0 0 0 0 0 0.9664 -0.4060 2.8686 N 0 0 0 0 0 0 -0.1169 -0.9343 2.4438 C 0 0 0 0 0 0 -0.9833 -0.1952 1.6579 N 0 0 0 0 0 0 -2.4306 -0.3255 1.8191 C 0 0 0 0 0 0 -2.9670 -1.4201 0.9958 C 0 0 0 0 0 0 -3.3883 -2.2778 0.3459 N 0 0 0 0 0 0 -0.5744 -2.6298 2.8874 S 0 0 0 0 0 0 -1.7908 0.6664 -1.5930 C 0 0 0 0 0 0 0.6181 1.1661 -2.8607 H 0 0 0 0 0 0 -0.5253 2.4638 -3.1909 H 0 0 0 0 0 0 0.8853 2.7755 -2.1974 H 0 0 0 0 0 0 0.6496 0.1077 -0.3914 H 0 0 0 0 0 0 1.1543 1.7377 -0.1101 H 0 0 0 0 0 0 -0.3538 3.1776 1.8310 H 0 0 0 0 0 0 -1.6218 2.2778 2.5923 H 0 0 0 0 0 0 -2.3040 3.8501 0.7221 H 0 0 0 0 0 0 -2.8603 2.2487 0.3865 H 0 0 0 0 0 0 1.7111 1.2909 5.1388 H 0 0 0 0 0 0 3.6919 1.1064 6.6139 H 0 0 0 0 0 0 5.9778 1.4520 5.6882 H 0 0 0 0 0 0 6.2684 1.9936 3.2749 H 0 0 0 0 0 0 4.2877 2.1783 1.7934 H 0 0 0 0 0 0 -2.6768 -0.5443 2.8587 H 0 0 0 0 0 0 -2.9783 0.5722 1.5619 H 0 0 0 0 0 0 0.5249 -2.9024 3.5974 H 0 0 0 0 0 0 -2.4578 0.4012 -0.7812 H 0 0 0 0 0 0 -2.4109 1.0937 -2.3817 H 0 0 0 0 0 0 -1.3676 -0.2618 -1.9787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01261948 > 4_R_18_8_3_5 > 11.7261 > 6.40163e-05 > 1 > 4_R_18_8_3_5 > 4_R_18_8_3_5 > ZINC01261948-687 $$$$ ZINC01281458 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.7598 9.4127 1.5958 C 0 0 0 0 0 0 0.5763 8.4384 1.6309 C 0 0 0 0 0 0 -0.3187 8.5506 0.3883 C 0 0 0 0 0 0 -1.4858 7.5834 0.4418 C 0 0 0 0 0 0 -2.7448 7.9860 0.7331 C 0 0 0 0 0 0 -3.8355 7.0167 0.7612 C 0 0 0 0 0 0 -5.0052 7.2907 1.0155 O 0 0 0 0 0 0 -3.4737 5.7486 0.4784 N 0 0 0 0 0 0 -4.2270 5.0828 0.4883 H 0 0 0 0 0 0 -2.1645 5.3642 0.1757 C 0 0 0 0 0 0 -1.2119 6.2409 0.1537 N 0 0 0 0 0 0 -2.0302 4.0073 -0.0799 N 0 0 0 0 0 0 -0.9891 3.2004 -0.3731 C 0 0 0 0 0 0 0.2118 3.6617 -0.9574 C 0 0 0 0 0 0 1.2572 2.7616 -1.2421 C 0 0 0 0 0 0 1.1167 1.3816 -0.9533 C 0 0 0 0 0 0 -0.0879 0.9280 -0.3813 C 0 0 0 0 0 0 -1.1315 1.8269 -0.0961 C 0 0 0 0 0 0 -2.8597 1.1513 0.7072 Br 0 0 0 0 0 0 2.0863 0.4345 -1.1988 O 0 0 0 0 0 0 3.3186 0.8656 -1.7585 C 0 0 0 0 0 0 2.3963 9.2284 0.7299 H 0 0 0 0 0 0 1.4188 10.4473 1.5480 H 0 0 0 0 0 0 2.3763 9.3075 2.4889 H 0 0 0 0 0 0 -0.0184 8.6226 2.5266 H 0 0 0 0 0 0 0.9513 7.4175 1.7174 H 0 0 0 0 0 0 0.2626 8.3446 -0.5116 H 0 0 0 0 0 0 -0.6932 9.5701 0.2855 H 0 0 0 0 0 0 -2.9569 9.0223 0.9495 H 0 0 0 0 0 0 -2.8183 3.4104 0.1297 H 0 0 0 0 0 0 0.3479 4.7067 -1.1948 H 0 0 0 0 0 0 2.1581 3.1591 -1.6843 H 0 0 0 0 0 0 -0.2128 -0.1214 -0.1602 H 0 0 0 0 0 0 3.8251 1.5789 -1.1068 H 0 0 0 0 0 0 3.9781 0.0065 -1.8812 H 0 0 0 0 0 0 3.1748 1.3133 -2.7428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01281458 > -27.4118 > 7.99624e-05 > 1 > ZINC01281458-688 $$$$ ZINC01281458 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.8568 9.1456 1.6235 C 0 0 0 0 0 0 0.6261 8.2284 1.5988 C 0 0 0 0 0 0 -0.2381 8.4165 0.3426 C 0 0 0 0 0 0 -1.4497 7.5050 0.3453 C 0 0 0 0 0 0 -2.7220 7.9715 0.7096 C 0 0 0 0 0 0 -3.7490 7.0210 0.6907 C 0 0 0 0 0 0 -5.0151 7.3834 1.0286 O 0 0 0 0 0 0 -3.5239 5.7454 0.3493 N 0 0 0 0 0 0 -5.0795 8.2909 1.2674 H 0 0 0 0 0 0 -2.2858 5.4177 0.0289 C 0 0 0 0 0 0 -1.2349 6.2241 0.0082 N 0 0 0 0 0 0 -2.1115 4.0992 -0.2981 N 0 0 0 0 0 0 -1.0409 3.3023 -0.4775 C 0 0 0 0 0 0 0.1143 3.7300 -1.1673 C 0 0 0 0 0 0 1.2064 2.8583 -1.3421 C 0 0 0 0 0 0 1.1569 1.5366 -0.8345 C 0 0 0 0 0 0 -0.0042 1.1135 -0.1583 C 0 0 0 0 0 0 -1.0957 1.9839 0.0173 C 0 0 0 0 0 0 -2.7499 1.3288 0.9793 Br 0 0 0 0 0 0 2.1765 0.6187 -0.9595 O 0 0 0 0 0 0 3.3622 1.0206 -1.6302 C 0 0 0 0 0 0 2.5059 8.9583 0.7674 H 0 0 0 0 0 0 1.5689 10.1972 1.6036 H 0 0 0 0 0 0 2.4455 8.9804 2.5264 H 0 0 0 0 0 0 0.0185 8.4102 2.4860 H 0 0 0 0 0 0 0.9481 7.1874 1.6580 H 0 0 0 0 0 0 0.3508 8.2085 -0.5517 H 0 0 0 0 0 0 -0.5669 9.4528 0.2615 H 0 0 0 0 0 0 -2.8812 9.0014 0.9884 H 0 0 0 0 0 0 -2.9552 3.5873 -0.0873 H 0 0 0 0 0 0 0.1708 4.7321 -1.5664 H 0 0 0 0 0 0 2.0696 3.2313 -1.8712 H 0 0 0 0 0 0 -0.0609 0.1078 0.2298 H 0 0 0 0 0 0 3.8442 1.8567 -1.1217 H 0 0 0 0 0 0 4.0684 0.1905 -1.6406 H 0 0 0 0 0 0 3.1606 1.2945 -2.6667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01281458 > -135.301 > 6.21254e-05 > 1 > ZINC01281458-689 $$$$ ZINC01281458 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.8568 9.1456 1.6235 C 0 0 0 0 0 0 0.6261 8.2284 1.5988 C 0 0 0 0 0 0 -0.2381 8.4165 0.3426 C 0 0 0 0 0 0 -1.4497 7.5050 0.3453 C 0 0 0 0 0 0 -2.7220 7.9715 0.7096 C 0 0 0 0 0 0 -3.7490 7.0210 0.6907 C 0 0 0 0 0 0 -5.0151 7.3834 1.0286 O 0 0 0 0 0 0 -3.5239 5.7454 0.3493 N 0 0 0 0 0 0 -5.0795 8.2909 1.2674 H 0 0 0 0 0 0 -2.2858 5.4177 0.0289 C 0 0 0 0 0 0 -1.2349 6.2241 0.0082 N 0 0 0 0 0 0 -2.1115 4.0992 -0.2981 N 0 0 0 0 0 0 -1.0409 3.3023 -0.4775 C 0 0 0 0 0 0 0.1143 3.7300 -1.1673 C 0 0 0 0 0 0 1.2064 2.8583 -1.3421 C 0 0 0 0 0 0 1.1569 1.5366 -0.8345 C 0 0 0 0 0 0 -0.0042 1.1135 -0.1583 C 0 0 0 0 0 0 -1.0957 1.9839 0.0173 C 0 0 0 0 0 0 -2.7499 1.3288 0.9793 Br 0 0 0 0 0 0 2.1765 0.6187 -0.9595 O 0 0 0 0 0 0 3.3622 1.0206 -1.6302 C 0 0 0 0 0 0 2.5059 8.9583 0.7674 H 0 0 0 0 0 0 1.5689 10.1972 1.6036 H 0 0 0 0 0 0 2.4455 8.9804 2.5264 H 0 0 0 0 0 0 0.0185 8.4102 2.4860 H 0 0 0 0 0 0 0.9481 7.1874 1.6580 H 0 0 0 0 0 0 0.3508 8.2085 -0.5517 H 0 0 0 0 0 0 -0.5669 9.4528 0.2615 H 0 0 0 0 0 0 -2.8812 9.0014 0.9884 H 0 0 0 0 0 0 -2.9552 3.5873 -0.0873 H 0 0 0 0 0 0 0.1708 4.7321 -1.5664 H 0 0 0 0 0 0 2.0696 3.2313 -1.8712 H 0 0 0 0 0 0 -0.0609 0.1078 0.2298 H 0 0 0 0 0 0 3.8442 1.8567 -1.1217 H 0 0 0 0 0 0 4.0684 0.1905 -1.6406 H 0 0 0 0 0 0 3.1606 1.2945 -2.6667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01281458 > -135.301 > 6.21254e-05 > 1 > ZINC01281458-690 $$$$ ZINC01284917 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -10.4080 -2.4749 0.1571 C 0 0 0 0 0 0 -10.5259 -1.0644 0.7470 C 0 0 0 0 0 0 -10.8971 -1.0942 2.2369 C 0 0 0 0 0 0 -9.2691 -0.4202 0.5835 O 0 0 0 0 0 0 -9.1964 0.9060 0.3260 C 0 0 0 0 0 0 -10.1818 1.6397 0.2333 O 0 0 0 0 0 0 -7.7931 1.3903 0.1715 C 0 0 0 0 0 0 -7.5582 2.7562 -0.1009 C 0 0 0 0 0 0 -6.2469 3.2477 -0.2533 C 0 0 0 0 0 0 -5.1383 2.3751 -0.1396 C 0 0 0 0 0 0 -5.3707 1.0121 0.1398 C 0 0 0 0 0 0 -6.6826 0.5220 0.2916 C 0 0 0 0 0 0 -3.7836 2.7870 -0.2672 N 0 0 0 0 0 0 -3.2667 3.9458 -0.7078 C 0 0 0 0 0 0 -3.9150 4.9105 -1.1070 O 0 0 0 0 0 0 -1.7931 3.9992 -0.6970 C 0 0 0 0 0 0 -0.9389 5.0053 -1.0708 C 0 0 0 0 0 0 0.3850 4.5263 -0.8564 C 0 0 0 0 0 0 0.2205 3.2649 -0.3690 C 0 0 0 0 0 0 -1.0850 2.9128 -0.2596 O 0 0 0 0 0 0 1.7239 2.0209 0.1459 Br 0 0 0 0 0 0 -9.6378 -3.0555 0.6657 H 0 0 0 0 0 0 -11.3497 -3.0170 0.2454 H 0 0 0 0 0 0 -10.1496 -2.4335 -0.9014 H 0 0 0 0 0 0 -11.3026 -0.5332 0.1941 H 0 0 0 0 0 0 -10.9924 -0.0840 2.6364 H 0 0 0 0 0 0 -11.8507 -1.5989 2.3928 H 0 0 0 0 0 0 -10.1412 -1.6156 2.8248 H 0 0 0 0 0 0 -8.3898 3.4410 -0.1938 H 0 0 0 0 0 0 -6.1240 4.3016 -0.4516 H 0 0 0 0 0 0 -4.5439 0.3236 0.2374 H 0 0 0 0 0 0 -6.8235 -0.5285 0.5015 H 0 0 0 0 0 0 -3.0848 2.1045 -0.0182 H 0 0 0 0 0 0 -1.2463 5.9688 -1.4524 H 0 0 0 0 0 0 1.3241 5.0299 -1.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC01284917 > 4.81657 > 5.4391e-05 > 1 > ZINC01284917-691 $$$$ ZINC01285173 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6662 -2.0893 -0.1334 C 0 0 0 0 0 0 1.3426 -0.6266 -0.0697 C 0 0 0 0 0 0 0.1045 -0.0315 0.0490 C 0 0 0 0 0 0 0.2300 1.7141 0.0824 S 0 0 0 0 0 0 1.9713 1.5613 -0.0679 C 0 0 0 0 0 0 2.3909 0.2964 -0.1343 N 0 0 0 0 0 0 2.8154 2.6982 -0.1092 N 0 0 0 0 0 0 4.1527 2.7636 -0.2252 C 0 0 0 0 0 0 4.9007 1.7944 -0.3275 O 0 0 0 0 0 0 4.7393 4.1782 -0.2303 C 0 0 0 0 0 0 6.2628 4.2075 -0.0123 C 0 0 0 0 0 0 6.8018 5.6255 0.0031 C 0 0 0 0 0 0 7.2596 6.2232 -1.1900 C 0 0 0 0 0 0 7.7524 7.5429 -1.1755 C 0 0 0 0 0 0 7.7870 8.2693 0.0311 C 0 0 0 0 0 0 7.3295 7.6761 1.2234 C 0 0 0 0 0 0 6.8382 6.3564 1.2096 C 0 0 0 0 0 0 7.3670 8.5664 2.6999 Cl 0 0 0 0 0 0 -1.2217 -0.6452 0.1448 C 0 0 0 0 0 0 -1.3781 -1.8640 0.1262 O 0 0 0 0 0 0 -2.4535 0.2451 0.2716 C 0 0 0 0 0 0 1.1820 -2.5624 -0.9877 H 0 0 0 0 0 0 2.7390 -2.2610 -0.2276 H 0 0 0 0 0 0 1.3288 -2.6063 0.7649 H 0 0 0 0 0 0 2.3392 3.5813 -0.0409 H 0 0 0 0 0 0 4.4967 4.6478 -1.1840 H 0 0 0 0 0 0 4.2529 4.7656 0.5492 H 0 0 0 0 0 0 6.5193 3.7141 0.9268 H 0 0 0 0 0 0 6.7678 3.6409 -0.7968 H 0 0 0 0 0 0 7.2359 5.6714 -2.1194 H 0 0 0 0 0 0 8.1050 7.9983 -2.0895 H 0 0 0 0 0 0 8.1645 9.2812 0.0448 H 0 0 0 0 0 0 6.4903 5.9096 2.1295 H 0 0 0 0 0 0 -2.5409 0.8992 -0.5952 H 0 0 0 0 0 0 -3.3533 -0.3669 0.3320 H 0 0 0 0 0 0 -2.3914 0.8541 1.1729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01285173 > -18.3639 > 7.9765e-05 > 1 > ZINC01285173-692 $$$$ ZINC01286606 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.7938 5.1910 2.2748 C 0 0 0 0 0 0 -1.8389 4.1080 3.3299 C 0 0 0 0 0 0 -0.7769 3.2171 3.5144 C 0 0 0 0 0 0 -0.9427 2.2658 4.5219 C 0 0 0 0 0 0 -2.0471 2.2013 5.2839 N 0 0 0 0 0 0 -3.0054 3.0755 4.9918 C 0 0 0 0 0 0 -2.9505 4.0333 4.0764 N 0 0 0 0 0 0 0.3105 1.0638 4.8337 S 0 0 0 0 0 0 -0.0101 0.2969 6.4538 C 0 0 1 0 0 0 -1.0633 0.0152 6.4832 H 0 0 0 0 0 0 0.8128 -0.9965 6.5967 C 0 0 0 0 0 0 0.2453 1.2741 7.6133 C 0 0 0 0 0 0 1.2360 1.1423 8.3301 O 0 0 0 0 0 0 -0.6651 2.2475 7.7665 N 0 0 0 0 0 0 -0.7047 3.3071 8.7115 C 0 0 0 0 0 0 -1.4488 4.4544 8.3709 C 0 0 0 0 0 0 -1.5482 5.5360 9.2665 C 0 0 0 0 0 0 -0.9098 5.4868 10.5307 C 0 0 0 0 0 0 -0.1750 4.3298 10.8743 C 0 0 0 0 0 0 -0.0751 3.2494 9.9765 C 0 0 0 0 0 0 0.6085 4.2206 12.4103 Cl 0 0 0 0 0 0 -0.9663 6.5074 11.4572 O 0 0 0 0 0 0 -1.6854 7.6853 11.1252 C 0 0 0 0 0 0 -2.1760 4.8084 1.3286 H 0 0 0 0 0 0 -0.7727 5.5396 2.1205 H 0 0 0 0 0 0 -2.4027 6.0461 2.5700 H 0 0 0 0 0 0 0.1215 3.2500 2.9153 H 0 0 0 0 0 0 -3.8993 3.0310 5.5954 H 0 0 0 0 0 0 1.8821 -0.7953 6.5181 H 0 0 0 0 0 0 0.6370 -1.4724 7.5622 H 0 0 0 0 0 0 0.5513 -1.7156 5.8208 H 0 0 0 0 0 0 -1.3600 2.2658 7.0225 H 0 0 0 0 0 0 -1.9439 4.5211 7.4132 H 0 0 0 0 0 0 -2.1231 6.3950 8.9582 H 0 0 0 0 0 0 0.4870 2.3807 10.2848 H 0 0 0 0 0 0 -1.6230 8.3891 11.9552 H 0 0 0 0 0 0 -1.2649 8.1754 10.2461 H 0 0 0 0 0 0 -2.7413 7.4729 10.9528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01286606 > 9_S_8_12_11_10 > -114.739 > 9.4423e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC01286606-693 $$$$ ZINC01288087 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.6755 -3.1055 5.6156 C 0 0 0 0 0 0 7.5037 -4.3777 5.5262 C 0 0 0 0 0 0 7.7607 -5.1104 6.7049 C 0 0 0 0 0 0 8.5224 -6.2918 6.6593 C 0 0 0 0 0 0 9.0297 -6.7500 5.4316 C 0 0 0 0 0 0 8.7787 -6.0273 4.2501 C 0 0 0 0 0 0 8.0199 -4.8312 4.2856 C 0 0 0 0 0 0 7.7206 -4.0646 3.1257 N 0 0 0 0 0 0 8.2339 -4.1114 1.8827 C 0 0 0 0 0 0 9.1183 -4.8820 1.5191 O 0 0 0 0 0 0 7.6696 -3.0993 0.8818 C 0 0 0 0 0 0 6.4686 -2.5267 1.3946 O 0 0 0 0 0 0 5.8733 -1.5247 0.7287 C 0 0 0 0 0 0 6.3219 -1.0379 -0.3085 O 0 0 0 0 0 0 4.6266 -1.0529 1.3939 C 0 0 0 0 0 0 4.0677 -1.7353 2.5141 C 0 0 0 0 0 0 2.8855 -1.2698 3.1350 C 0 0 0 0 0 0 2.2812 -0.1174 2.6114 C 0 0 0 0 0 0 2.8111 0.5467 1.5259 C 0 0 0 0 0 0 3.9823 0.1062 0.8907 C 0 0 0 0 0 0 2.0351 1.6184 1.2259 O 0 0 0 0 0 0 0.9874 1.6081 2.1615 C 0 0 0 0 0 0 1.1555 0.5149 3.0278 O 0 0 0 0 0 0 8.8284 -7.1779 8.1066 Cl 0 0 0 0 0 0 5.7456 -3.2147 5.0572 H 0 0 0 0 0 0 6.4169 -2.8713 6.6487 H 0 0 0 0 0 0 7.2295 -2.2563 5.2140 H 0 0 0 0 0 0 7.3755 -4.7729 7.6559 H 0 0 0 0 0 0 9.6109 -7.6595 5.3946 H 0 0 0 0 0 0 9.1774 -6.4212 3.3279 H 0 0 0 0 0 0 7.0302 -3.3397 3.2430 H 0 0 0 0 0 0 7.4745 -3.6012 -0.0676 H 0 0 0 0 0 0 8.4250 -2.3312 0.7053 H 0 0 0 0 0 0 4.5313 -2.6289 2.9043 H 0 0 0 0 0 0 2.4538 -1.7826 3.9818 H 0 0 0 0 0 0 4.3761 0.6458 0.0408 H 0 0 0 0 0 0 0.0333 1.5191 1.6406 H 0 0 0 0 0 0 0.9998 2.5358 2.7349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01288087 > 0.424351 > 9.30811e-05 > 1 > ZINC01288087-694 $$$$ ZINC01290754 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0692 1.1029 0.2518 C 0 0 0 0 0 0 -0.2170 1.8109 1.5428 C 0 0 0 0 0 0 0.5475 1.8185 2.7455 C 0 0 0 0 0 0 -0.1849 2.6213 3.5775 C 0 0 0 0 0 0 -1.2936 3.0742 2.9422 O 0 0 0 0 0 0 -1.3043 2.5521 1.6463 N 0 0 0 0 0 0 0.0060 3.0767 4.9828 C 0 0 0 0 0 0 1.8424 1.1053 3.0256 C 0 0 0 0 0 0 3.1733 2.3144 3.2783 S 0 0 0 0 0 0 3.1858 3.1445 1.6503 C 0 0 0 0 0 0 4.2988 4.1777 1.4637 C 0 0 0 0 0 0 4.5343 4.5989 0.3342 O 0 0 0 0 0 0 4.9583 4.5513 2.5738 N 0 0 0 0 0 0 6.0246 5.4760 2.7366 C 0 0 0 0 0 0 6.7442 5.4222 3.9499 C 0 0 0 0 0 0 7.8061 6.3154 4.1917 C 0 0 0 0 0 0 8.1536 7.2760 3.2245 C 0 0 0 0 0 0 7.4360 7.3450 2.0165 C 0 0 0 0 0 0 6.3737 6.4528 1.7719 C 0 0 0 0 0 0 9.4532 8.3695 3.5223 Cl 0 0 0 0 0 0 0.1517 0.0277 0.4070 H 0 0 0 0 0 0 1.0033 1.4537 -0.1858 H 0 0 0 0 0 0 -0.7214 1.2708 -0.4804 H 0 0 0 0 0 0 0.5746 4.0058 5.0088 H 0 0 0 0 0 0 -0.9545 3.2526 5.4672 H 0 0 0 0 0 0 0.5470 2.3306 5.5640 H 0 0 0 0 0 0 1.7643 0.4854 3.9194 H 0 0 0 0 0 0 2.1239 0.4366 2.2116 H 0 0 0 0 0 0 3.2853 2.3903 0.8694 H 0 0 0 0 0 0 2.2310 3.6458 1.4902 H 0 0 0 0 0 0 4.6687 4.0430 3.3978 H 0 0 0 0 0 0 6.4931 4.6916 4.7050 H 0 0 0 0 0 0 8.3562 6.2657 5.1198 H 0 0 0 0 0 0 7.6989 8.0856 1.2757 H 0 0 0 0 0 0 5.8386 6.5438 0.8387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01290754 > -17.1879 > 0.000144176 > 1 > ZINC01290754-695 $$$$ ZINC01300164 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.9560 0.3211 -5.3487 C 0 0 0 0 0 0 -2.0484 0.8760 -4.4988 C 0 0 0 0 0 0 -3.2339 0.2789 -4.1530 C 0 0 0 0 0 0 -4.0477 1.0973 -3.3162 C 0 0 0 0 0 0 -3.4709 2.3094 -3.0320 C 0 0 0 0 0 0 -1.9182 2.4715 -3.8047 S 0 0 0 0 0 0 -3.9540 3.3837 -2.1962 C 0 0 0 0 0 0 -4.4098 3.2714 -0.9912 N 0 0 0 0 0 0 -4.4006 2.0671 -0.3264 N 0 0 0 0 0 0 -3.2651 1.4026 0.1437 C 0 0 0 0 0 0 -3.6157 0.3004 0.7235 N 0 0 0 0 0 0 -4.9669 0.3054 0.6484 N 0 0 0 0 0 0 -5.5127 -0.4450 1.0486 H 0 0 0 0 0 0 -5.4972 1.3684 0.0257 C 0 0 0 0 0 0 -7.1118 1.6616 -0.2467 S 0 0 0 0 0 0 -1.8414 1.8305 -0.0141 C 0 0 0 0 0 0 -0.8672 0.8842 -0.3947 C 0 0 0 0 0 0 0.4732 1.2799 -0.5664 C 0 0 0 0 0 0 0.8651 2.6163 -0.3536 C 0 0 0 0 0 0 -0.1134 3.5610 0.0448 C 0 0 0 0 0 0 -1.4556 3.1683 0.2162 C 0 0 0 0 0 0 2.1955 2.9128 -0.5499 O 0 0 0 0 0 0 2.6212 4.2522 -0.3465 C 0 0 0 0 0 0 -0.0031 0.3480 -4.8193 H 0 0 0 0 0 0 -1.1570 -0.7140 -5.6258 H 0 0 0 0 0 0 -0.8482 0.9004 -6.2660 H 0 0 0 0 0 0 -3.5442 -0.7079 -4.4656 H 0 0 0 0 0 0 -5.0128 0.7731 -2.9522 H 0 0 0 0 0 0 -3.9345 4.3744 -2.6508 H 0 0 0 0 0 0 -1.1472 -0.1451 -0.5693 H 0 0 0 0 0 0 1.2121 0.5513 -0.8670 H 0 0 0 0 0 0 0.1395 4.5945 0.2254 H 0 0 0 0 0 0 -2.1892 3.9008 0.5218 H 0 0 0 0 0 0 3.6908 4.3235 -0.5436 H 0 0 0 0 0 0 2.1147 4.9391 -1.0259 H 0 0 0 0 0 0 2.4540 4.5717 0.6830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01300164 > 48.3542 > 9.04865e-05 > 1 > ZINC01300164-696 $$$$ ZINC01300165 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.6830 8.5185 -2.4103 C 0 0 0 0 0 0 -4.7925 7.0478 -2.6315 C 0 0 0 0 0 0 -5.3412 6.3950 -3.7057 C 0 0 0 0 0 0 -5.2801 4.9747 -3.5895 C 0 0 0 0 0 0 -4.6856 4.5566 -2.4272 C 0 0 0 0 0 0 -4.1881 5.9168 -1.4483 S 0 0 0 0 0 0 -4.4597 3.2011 -1.9935 C 0 0 0 0 0 0 -3.9354 2.9077 -0.8531 N 0 0 0 0 0 0 -3.7216 1.5969 -0.5030 N 0 0 0 0 0 0 -2.4861 1.1391 -0.0494 C 0 0 0 0 0 0 -2.5767 -0.1071 0.2861 N 0 0 0 0 0 0 -3.8800 -0.4054 0.0944 N 0 0 0 0 0 0 -4.2433 -1.3183 0.3309 H 0 0 0 0 0 0 -4.6370 0.6103 -0.3445 C 0 0 0 0 0 0 -6.2861 0.5618 -0.5805 S 0 0 0 0 0 0 -1.2013 1.9085 0.0148 C 0 0 0 0 0 0 0.0075 1.2698 -0.3368 C 0 0 0 0 0 0 1.2266 1.9724 -0.2752 C 0 0 0 0 0 0 1.2658 3.3165 0.1444 C 0 0 0 0 0 0 0.0543 3.9523 0.5120 C 0 0 0 0 0 0 -1.1664 3.2513 0.4520 C 0 0 0 0 0 0 2.5012 3.9246 0.1714 O 0 0 0 0 0 0 2.5716 5.2808 0.5868 C 0 0 0 0 0 0 -5.2046 8.8115 -1.4988 H 0 0 0 0 0 0 -3.6393 8.8179 -2.3126 H 0 0 0 0 0 0 -5.1171 9.0769 -3.2399 H 0 0 0 0 0 0 -5.7824 6.8813 -4.5639 H 0 0 0 0 0 0 -5.6727 4.3185 -4.3529 H 0 0 0 0 0 0 -4.7569 2.4132 -2.6876 H 0 0 0 0 0 0 0.0046 0.2381 -0.6591 H 0 0 0 0 0 0 2.1455 1.4759 -0.5515 H 0 0 0 0 0 0 0.0329 4.9779 0.8472 H 0 0 0 0 0 0 -2.0745 3.7548 0.7506 H 0 0 0 0 0 0 3.6083 5.6150 0.5494 H 0 0 0 0 0 0 1.9922 5.9300 -0.0710 H 0 0 0 0 0 0 2.2235 5.4017 1.6136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01300165 > 47.3194 > 9.89121e-05 > 1 > ZINC01300165-697 $$$$ ZINC01306472 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.0953 4.1531 -4.3366 C 0 0 0 0 0 0 -5.1524 5.0187 -3.6461 N 0 0 0 0 0 0 -5.0608 6.3892 -3.8287 C 0 0 0 0 0 0 -4.0880 6.8717 -2.9992 C 0 0 0 0 0 0 -3.5553 5.7697 -2.2752 C 0 0 0 0 0 0 -4.2065 4.6432 -2.6969 C 0 0 0 0 0 0 -4.0621 3.2696 -2.2790 C 0 0 0 0 0 0 -3.6043 2.9485 -1.1183 N 0 0 0 0 0 0 -3.4692 1.6274 -0.7584 N 0 0 0 0 0 0 -2.3066 1.1364 -0.1677 C 0 0 0 0 0 0 -2.4595 -0.1127 0.1322 N 0 0 0 0 0 0 -3.7351 -0.3812 -0.2196 N 0 0 0 0 0 0 -4.1404 -1.2902 -0.0441 H 0 0 0 0 0 0 -4.4157 0.6559 -0.7282 C 0 0 0 0 0 0 -6.0268 0.6377 -1.1591 S 0 0 0 0 0 0 -1.0254 1.8778 0.0657 C 0 0 0 0 0 0 0.2053 1.2259 -0.1639 C 0 0 0 0 0 0 1.4201 1.9027 0.0595 C 0 0 0 0 0 0 1.4319 3.2330 0.5224 C 0 0 0 0 0 0 0.1962 3.8815 0.7674 C 0 0 0 0 0 0 -1.0204 3.2065 0.5451 C 0 0 0 0 0 0 2.6654 3.8157 0.7109 O 0 0 0 0 0 0 2.7092 5.1583 1.1716 C 0 0 0 0 0 0 -6.6794 3.5850 -3.6110 H 0 0 0 0 0 0 -6.7794 4.7457 -4.9444 H 0 0 0 0 0 0 -5.5574 3.4623 -4.9862 H 0 0 0 0 0 0 -5.7037 6.9038 -4.5292 H 0 0 0 0 0 0 -3.7952 7.9086 -2.9155 H 0 0 0 0 0 0 -2.7753 5.7944 -1.5279 H 0 0 0 0 0 0 -4.3320 2.4998 -3.0032 H 0 0 0 0 0 0 0.2230 0.2041 -0.5160 H 0 0 0 0 0 0 2.3568 1.3967 -0.1243 H 0 0 0 0 0 0 0.1530 4.8970 1.1302 H 0 0 0 0 0 0 -1.9497 3.7173 0.7522 H 0 0 0 0 0 0 2.2206 5.8366 0.4709 H 0 0 0 0 0 0 2.2467 5.2577 2.1545 H 0 0 0 0 0 0 3.7486 5.4731 1.2638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 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 16 1 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01306472 > 50.9188 > 0.000119703 > 1 > ZINC01306472-698 $$$$ ZINC01311028 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.1490 -2.6968 -0.8080 C 0 0 0 0 0 0 -4.8680 -3.1001 -0.1095 C 0 0 0 0 0 0 -4.7663 -4.3259 0.5735 C 0 0 0 0 0 0 -3.5467 -4.6325 1.1980 C 0 0 0 0 0 0 -2.4861 -3.7097 1.1183 C 0 0 0 0 0 0 -2.6741 -2.4960 0.4230 C 0 0 0 0 0 0 -3.8476 -2.2220 -0.1870 N 0 0 0 0 0 0 -1.5499 -1.6392 0.3810 N 0 0 0 0 0 0 -1.4837 -0.3424 0.0358 C 0 0 0 0 0 0 -2.4423 0.4043 -0.1476 O 0 0 0 0 0 0 -0.0897 0.2168 0.0163 C 0 0 0 0 0 0 0.9948 -0.5333 -0.4860 C 0 0 0 0 0 0 2.2897 0.0181 -0.5093 C 0 0 0 0 0 0 2.5306 1.3367 -0.0433 C 0 0 0 0 0 0 1.4352 2.1035 0.4382 C 0 0 0 0 0 0 0.1423 1.5337 0.4630 C 0 0 0 0 0 0 1.6074 3.4878 0.9221 N 0 3 0 0 0 0 0.9429 3.8318 1.8955 O 0 0 0 0 0 0 2.3670 4.2373 0.3170 O 0 5 0 0 0 0 3.7920 1.8968 -0.0180 O 0 0 0 0 0 0 4.8678 1.1991 -0.6287 C 0 0 0 0 0 0 -6.3153 -5.6209 0.6616 Br 0 0 0 0 0 0 -6.3993 -3.4205 -1.5833 H 0 0 0 0 0 0 -6.9707 -2.6579 -0.0932 H 0 0 0 0 0 0 -6.0552 -1.7148 -1.2732 H 0 0 0 0 0 0 -3.4278 -5.5640 1.7312 H 0 0 0 0 0 0 -1.5499 -3.9431 1.6024 H 0 0 0 0 0 0 -0.6731 -2.0500 0.6462 H 0 0 0 0 0 0 0.8443 -1.5316 -0.8719 H 0 0 0 0 0 0 3.0884 -0.5979 -0.8932 H 0 0 0 0 0 0 -0.6871 2.1254 0.8272 H 0 0 0 0 0 0 5.0850 0.2658 -0.1078 H 0 0 0 0 0 0 4.6650 0.9909 -1.6802 H 0 0 0 0 0 0 5.7653 1.8160 -0.5837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01311028 > 0.760582 > 5.9167e-05 > 1 > ZINC01311028-699 $$$$ ZINC01312400 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.2571 1.4751 0.4421 C 0 0 0 0 0 0 -0.5967 1.9133 1.4881 O 0 0 0 0 0 0 -1.8461 1.3418 1.5907 C 0 0 0 0 0 0 -2.3294 0.3208 0.7379 C 0 0 0 0 0 0 -3.6206 -0.2116 0.9184 C 0 0 0 0 0 0 -4.4601 0.2603 1.9566 C 0 0 0 0 0 0 -3.9742 1.2785 2.8095 C 0 0 0 0 0 0 -2.6815 1.8127 2.6202 C 0 0 0 0 0 0 -4.7800 1.7595 3.8782 N 0 0 0 0 0 0 -5.1645 1.0689 5.0151 C 0 0 0 0 0 0 -6.0132 1.7005 5.7478 N 0 0 0 0 0 0 -6.1812 2.8395 5.0361 N 0 0 0 0 0 0 -6.8203 3.5559 5.3483 H 0 0 0 0 0 0 -5.4713 2.9187 3.8931 C 0 0 0 0 0 0 -5.5096 4.1777 2.8056 S 0 0 0 0 0 0 -4.5480 -0.2925 5.3155 C 0 0 0 0 0 0 -3.0640 -0.2599 5.5229 C 0 0 0 0 0 0 -2.3479 0.5041 6.4111 C 0 0 0 0 0 0 -0.9410 0.2951 6.3222 C 0 0 0 0 0 0 -0.6026 -0.6314 5.3720 C 0 0 0 0 0 0 -2.0081 -1.2706 4.5683 S 0 0 0 0 0 0 -5.7343 -0.2163 2.1895 O 0 0 0 0 0 0 -6.2727 -1.1688 1.2855 C 0 0 0 0 0 0 0.4945 0.4150 0.5398 H 0 0 0 0 0 0 1.1950 2.0284 0.4884 H 0 0 0 0 0 0 -0.1859 1.6590 -0.5376 H 0 0 0 0 0 0 -1.7275 -0.0736 -0.0658 H 0 0 0 0 0 0 -3.9424 -0.9875 0.2421 H 0 0 0 0 0 0 -2.3185 2.5878 3.2787 H 0 0 0 0 0 0 -5.0228 -0.6977 6.2090 H 0 0 0 0 0 0 -4.8020 -0.9831 4.5122 H 0 0 0 0 0 0 -2.7791 1.2066 7.1102 H 0 0 0 0 0 0 -0.2380 0.8266 6.9477 H 0 0 0 0 0 0 0.3819 -0.9766 5.0910 H 0 0 0 0 0 0 -6.3078 -0.7779 0.2677 H 0 0 0 0 0 0 -5.7008 -2.0976 1.2986 H 0 0 0 0 0 0 -7.2941 -1.4072 1.5818 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 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 14 1 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 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC01312400 > 33.2655 > 6.01817e-05 > 1 > ZINC01312400-700 $$$$ ZINC01322820 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.8401 11.7763 -1.0396 C 0 0 0 0 0 0 -8.1776 11.4101 0.1616 O 0 0 0 0 0 0 -7.0392 10.6400 0.0671 C 0 0 0 0 0 0 -6.4114 10.2798 1.2757 C 0 0 0 0 0 0 -5.2432 9.4940 1.2775 C 0 0 0 0 0 0 -4.6838 9.0570 0.0600 C 0 0 0 0 0 0 -5.3043 9.4107 -1.1552 C 0 0 0 0 0 0 -6.4733 10.1966 -1.1542 C 0 0 0 0 0 0 -3.4285 8.2069 0.0577 C 0 0 0 0 0 0 -3.7505 6.7059 0.0716 C 0 0 0 0 0 0 -2.5301 5.9074 0.0729 N 0 0 0 0 0 0 -2.5208 4.5669 0.0306 C 0 0 0 0 0 0 -3.5672 3.9259 -0.0157 O 0 0 0 0 0 0 -1.1887 3.9585 0.0439 C 0 0 0 0 0 0 -1.0844 2.5158 -0.0004 C 0 0 0 0 0 0 0.1160 1.9130 0.0095 C 0 0 0 0 0 0 1.3710 2.7052 0.0660 C 0 0 0 0 0 0 2.4858 2.1887 0.0763 O 0 0 0 0 0 0 1.2092 4.0748 0.1068 O 0 0 0 0 0 0 -0.0379 4.6643 0.0953 C 0 0 0 0 0 0 0.0932 -0.0681 -0.0558 Br 0 0 0 0 0 0 -9.7188 12.3740 -0.7977 H 0 0 0 0 0 0 -8.1972 12.3804 -1.6811 H 0 0 0 0 0 0 -9.1804 10.8986 -1.5907 H 0 0 0 0 0 0 -6.8355 10.6113 2.2123 H 0 0 0 0 0 0 -4.7839 9.2293 2.2189 H 0 0 0 0 0 0 -4.8890 9.0795 -2.0961 H 0 0 0 0 0 0 -6.9180 10.4452 -2.1054 H 0 0 0 0 0 0 -2.8218 8.4721 0.9248 H 0 0 0 0 0 0 -2.8359 8.4587 -0.8231 H 0 0 0 0 0 0 -4.3550 6.4446 -0.7994 H 0 0 0 0 0 0 -4.3452 6.4567 0.9527 H 0 0 0 0 0 0 -1.6514 6.3949 0.1119 H 0 0 0 0 0 0 -1.9793 1.9106 -0.0420 H 0 0 0 0 0 0 0.0443 5.7399 0.1324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC01322820 > 7.05566 > 7.61123e-05 > 1 > ZINC01322820-701 $$$$ ZINC01340777 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.0331 -0.6297 -0.1471 C 0 0 0 0 0 0 2.6699 0.0110 -0.0074 C 0 0 0 0 0 0 1.5540 -0.7776 0.3808 C 0 0 0 0 0 0 0.3149 -0.2046 0.5180 C 0 0 0 0 0 0 0.1911 1.1269 0.2501 N 0 0 0 0 0 0 1.3173 1.8761 -0.1360 C 0 0 0 0 0 0 2.5304 1.3140 -0.2494 N 0 0 0 0 0 0 0.8635 3.1503 -0.3320 C 0 0 0 0 0 0 -0.5286 3.0908 -0.0733 C 0 0 0 0 0 0 -0.9520 1.8953 0.2744 N 0 0 0 0 0 0 -1.4726 4.2115 -0.1653 C 0 0 0 0 0 0 -2.8577 3.9839 -0.3373 C 0 0 0 0 0 0 -3.7555 5.0654 -0.4356 C 0 0 0 0 0 0 -3.2741 6.3864 -0.3635 C 0 0 0 0 0 0 -1.8970 6.6227 -0.1944 C 0 0 0 0 0 0 -1.0018 5.5408 -0.0976 C 0 0 0 0 0 0 -1.3053 8.2402 -0.1048 Cl 0 0 0 0 0 0 -0.7563 -0.9391 0.8948 N 0 0 0 0 0 0 -1.4440 -0.6780 2.1536 C 0 0 0 0 0 0 -1.3863 -1.8722 -0.0333 C 0 0 0 0 0 0 -2.6666 -1.2869 -0.6500 C 0 0 0 0 0 0 -2.3393 -0.1273 -1.3832 O 0 0 0 0 0 0 4.0081 -1.4134 -0.9042 H 0 0 0 0 0 0 4.7823 0.1054 -0.4436 H 0 0 0 0 0 0 4.3449 -1.0700 0.7999 H 0 0 0 0 0 0 1.6735 -1.8363 0.5830 H 0 0 0 0 0 0 1.4481 3.9985 -0.6430 H 0 0 0 0 0 0 -3.2335 2.9721 -0.4001 H 0 0 0 0 0 0 -4.8114 4.8799 -0.5685 H 0 0 0 0 0 0 -3.9583 7.2189 -0.4386 H 0 0 0 0 0 0 0.0503 5.7383 0.0379 H 0 0 0 0 0 0 -0.7415 -0.3277 2.9113 H 0 0 0 0 0 0 -2.2062 0.0914 2.0229 H 0 0 0 0 0 0 -1.9266 -1.5784 2.5350 H 0 0 0 0 0 0 -0.6856 -2.1400 -0.8263 H 0 0 0 0 0 0 -1.6192 -2.7987 0.4932 H 0 0 0 0 0 0 -3.1281 -2.0120 -1.3214 H 0 0 0 0 0 0 -3.4041 -1.0435 0.1157 H 0 0 0 0 0 0 -1.9471 0.4957 -0.7723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01340777 > -16.7417 > 0.000120362 > 1 > ZINC01340777-702 $$$$ ZINC01346121 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.6168 3.3340 0.1477 C 0 0 0 0 0 0 -1.3429 2.5185 1.3955 C 0 0 0 0 0 0 -0.9913 1.1492 1.3512 C 0 0 0 0 0 0 -0.7556 0.4654 2.4967 N 0 0 0 0 0 0 -0.8612 1.1091 3.6688 N 0 0 0 0 0 0 -1.2005 2.4066 3.6502 C 0 0 0 0 0 0 -1.4483 3.1583 2.5775 N 0 0 0 0 0 0 -1.3301 3.2531 5.2072 S 0 0 0 0 0 0 -1.2649 1.8623 6.3872 C 0 0 0 0 0 0 -1.4556 2.2561 7.8503 C 0 0 0 0 0 0 -1.5418 1.3688 8.6946 O 0 0 0 0 0 0 -1.5163 3.5707 8.1198 N 0 0 0 0 0 0 -1.6858 4.2592 9.3521 C 0 0 0 0 0 0 -1.7444 3.6320 10.6215 C 0 0 0 0 0 0 -1.9120 4.4042 11.7880 C 0 0 0 0 0 0 -2.0205 5.8049 11.7013 C 0 0 0 0 0 0 -1.9596 6.4341 10.4438 C 0 0 0 0 0 0 -1.7922 5.6649 9.2769 C 0 0 0 0 0 0 -1.7038 6.5910 7.4815 Br 0 0 0 0 0 0 -0.8583 0.3785 0.0538 C 0 0 0 0 0 0 -2.4505 2.9066 -0.4091 H 0 0 0 0 0 0 -1.8698 4.3652 0.3970 H 0 0 0 0 0 0 -0.7379 3.3479 -0.4965 H 0 0 0 0 0 0 -2.0377 1.1382 6.1266 H 0 0 0 0 0 0 -0.3048 1.3540 6.2927 H 0 0 0 0 0 0 -1.4521 4.1647 7.3018 H 0 0 0 0 0 0 -1.6619 2.5618 10.7323 H 0 0 0 0 0 0 -1.9564 3.9165 12.7515 H 0 0 0 0 0 0 -2.1488 6.3952 12.5973 H 0 0 0 0 0 0 -2.0404 7.5084 10.3693 H 0 0 0 0 0 0 -1.8031 0.3843 -0.4895 H 0 0 0 0 0 0 -0.5813 -0.6602 0.2390 H 0 0 0 0 0 0 -0.0896 0.8258 -0.5761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01346121 > -27.7235 > 0.000136867 > 1 > ZINC01346121-703 $$$$ ZINC01347507 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.2394 6.1925 -7.8920 C 0 0 0 0 0 0 -3.2943 5.1254 -6.7912 C 0 0 0 0 0 0 -3.5596 3.7367 -7.3968 C 0 0 0 0 0 0 -2.0037 5.1485 -5.9552 C 0 0 0 0 0 0 -2.0827 4.2499 -4.8166 N 0 0 0 0 0 0 -1.1306 4.0388 -3.8900 C 0 0 0 0 0 0 -1.2865 3.1112 -2.8383 C 0 0 0 0 0 0 -0.1949 3.0114 -1.9566 C 0 0 0 0 0 0 0.9833 3.6951 -2.0163 N 0 0 0 0 0 0 0.9814 4.5336 -3.0559 C 0 0 0 0 0 0 0.0243 4.7371 -3.9676 N 0 0 0 0 0 0 -0.6467 2.0585 -1.0643 N 0 0 0 0 0 0 -1.8925 1.6054 -1.4009 N 0 0 0 0 0 0 -2.2968 2.2395 -2.4631 N 0 0 0 0 0 0 0.0380 1.5038 0.0898 C 0 0 0 0 0 0 -0.8003 1.6165 1.3583 C 0 0 0 0 0 0 -0.9304 2.8783 1.9783 C 0 0 0 0 0 0 -1.7007 3.0239 3.1468 C 0 0 0 0 0 0 -2.3510 1.9081 3.7059 C 0 0 0 0 0 0 -2.2289 0.6473 3.0915 C 0 0 0 0 0 0 -1.4587 0.4955 1.9214 C 0 0 0 0 0 0 -1.3485 -1.0746 1.2073 Cl 0 0 0 0 0 0 -0.3155 3.9615 1.4471 F 0 0 0 0 0 0 -2.4202 6.0046 -8.5870 H 0 0 0 0 0 0 -4.1656 6.2155 -8.4669 H 0 0 0 0 0 0 -3.0931 7.1867 -7.4682 H 0 0 0 0 0 0 -4.1312 5.3779 -6.1376 H 0 0 0 0 0 0 -4.4704 3.7365 -7.9961 H 0 0 0 0 0 0 -2.7378 3.4239 -8.0417 H 0 0 0 0 0 0 -3.6813 2.9755 -6.6262 H 0 0 0 0 0 0 -1.8139 6.1574 -5.5845 H 0 0 0 0 0 0 -1.1440 4.8749 -6.5693 H 0 0 0 0 0 0 -2.9213 3.6936 -4.7200 H 0 0 0 0 0 0 1.8768 5.1254 -3.1815 H 0 0 0 0 0 0 0.3198 0.4766 -0.1347 H 0 0 0 0 0 0 0.9716 2.0491 0.2349 H 0 0 0 0 0 0 -1.7920 3.9960 3.6094 H 0 0 0 0 0 0 -2.9445 2.0193 4.6017 H 0 0 0 0 0 0 -2.7305 -0.2103 3.5165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 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 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 M END > ZINC01347507 > -33.0211 > 5.05402e-05 > 1 > ZINC01347507-704 $$$$ ZINC01347509 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.2683 3.8785 4.0267 C 0 0 0 0 0 0 -1.8198 4.5988 2.9038 C 0 0 0 0 0 0 -1.5655 3.9312 1.6910 C 0 0 0 0 0 0 -1.7565 2.5351 1.5907 C 0 0 0 0 0 0 -2.2101 1.8140 2.7217 C 0 0 0 0 0 0 -2.4633 2.4875 3.9329 C 0 0 0 0 0 0 -2.4643 0.1058 2.6539 Cl 0 0 0 0 0 0 -1.4675 1.8269 0.2715 C 0 0 0 0 0 0 -0.2704 1.0053 0.3325 N 0 0 0 0 0 0 -0.1098 -0.3075 -0.0658 C 0 0 0 0 0 0 1.2486 -0.5266 0.2262 C 0 0 0 0 0 0 1.7287 -1.8210 -0.0652 C 0 0 0 0 0 0 0.8687 -2.7216 -0.5925 N 0 0 0 0 0 0 -0.4007 -2.3692 -0.8214 C 0 0 0 0 0 0 -0.9956 -1.1934 -0.6038 N 0 0 0 0 0 0 3.0067 -2.1831 0.1587 N 0 0 0 0 0 0 3.6052 -3.4910 -0.0472 C 0 0 0 0 0 0 3.2462 -4.4984 1.0457 C 0 0 0 0 0 0 4.3399 -5.5695 0.9621 C 0 0 0 0 0 0 5.5345 -4.9131 0.2498 C 0 0 0 0 0 0 5.1318 -3.4575 -0.0067 C 0 0 0 0 0 0 1.8255 0.6209 0.7471 N 0 0 0 0 0 0 0.9025 1.5375 0.7926 N 0 0 0 0 0 0 -1.1391 4.6431 0.6208 F 0 0 0 0 0 0 -2.4616 4.3916 4.9575 H 0 0 0 0 0 0 -1.6676 5.6665 2.9673 H 0 0 0 0 0 0 -2.8072 1.9315 4.7933 H 0 0 0 0 0 0 -1.3475 2.5422 -0.5418 H 0 0 0 0 0 0 -2.3166 1.1965 0.0048 H 0 0 0 0 0 0 -1.0285 -3.1403 -1.2443 H 0 0 0 0 0 0 3.5949 -1.4592 0.5489 H 0 0 0 0 0 0 3.2854 -3.8844 -1.0144 H 0 0 0 0 0 0 3.2826 -4.0205 2.0259 H 0 0 0 0 0 0 2.2446 -4.9115 0.9181 H 0 0 0 0 0 0 3.9875 -6.4247 0.3837 H 0 0 0 0 0 0 4.6079 -5.9362 1.9536 H 0 0 0 0 0 0 5.7197 -5.4203 -0.6982 H 0 0 0 0 0 0 6.4507 -4.9784 0.8377 H 0 0 0 0 0 0 5.5682 -3.0588 -0.9234 H 0 0 0 0 0 0 5.4774 -2.8394 0.8235 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 23 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 22 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC01347509 > -13.6828 > 7.67295e-05 > 1 > ZINC01347509-705 $$$$ ZINC01363169 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.5109 6.5242 0.5265 C 0 0 0 0 0 0 3.3924 5.4908 0.3377 C 0 0 0 0 0 0 3.9355 4.0783 0.0358 C 0 0 0 0 0 0 2.8593 2.9915 -0.1363 C 0 0 0 0 0 0 1.6063 3.3354 -0.1841 N 0 0 0 0 0 0 0.6401 2.3340 -0.3196 C 0 0 0 0 0 0 -0.7210 2.6942 -0.3764 C 0 0 0 0 0 0 -1.7129 1.7038 -0.5081 C 0 0 0 0 0 0 -1.3483 0.3456 -0.5832 C 0 0 0 0 0 0 0.0091 -0.0218 -0.5277 C 0 0 0 0 0 0 1.0024 0.9715 -0.3959 C 0 0 0 0 0 0 2.4581 0.6143 -0.3358 C 0 0 0 0 0 0 2.8027 -0.5694 -0.3850 O 0 0 0 0 0 0 3.3335 1.6511 -0.2332 N 0 0 0 0 0 0 4.7873 1.3653 -0.2002 C 0 0 0 0 0 0 5.3994 1.2615 1.1957 C 0 0 0 0 0 0 6.6894 1.7890 1.4224 C 0 0 0 0 0 0 7.2764 1.7134 2.7006 C 0 0 0 0 0 0 6.5810 1.1039 3.7612 C 0 0 0 0 0 0 5.2994 0.5665 3.5412 C 0 0 0 0 0 0 4.7107 0.6420 2.2638 C 0 0 0 0 0 0 7.2999 1.0131 5.3260 Cl 0 0 0 0 0 0 -2.2913 -0.5960 -0.7079 N 0 0 0 0 0 0 5.1262 6.6117 -0.3695 H 0 0 0 0 0 0 4.0960 7.5100 0.7394 H 0 0 0 0 0 0 5.1635 6.2548 1.3577 H 0 0 0 0 0 0 2.7384 5.8194 -0.4720 H 0 0 0 0 0 0 2.7767 5.4646 1.2385 H 0 0 0 0 0 0 4.6041 3.8020 0.8499 H 0 0 0 0 0 0 4.5292 4.1328 -0.8766 H 0 0 0 0 0 0 -1.0095 3.7337 -0.3183 H 0 0 0 0 0 0 -2.7508 1.9992 -0.5507 H 0 0 0 0 0 0 0.2984 -1.0616 -0.5862 H 0 0 0 0 0 0 5.0048 0.4204 -0.7020 H 0 0 0 0 0 0 5.3421 2.0832 -0.8027 H 0 0 0 0 0 0 7.2383 2.2579 0.6185 H 0 0 0 0 0 0 8.2623 2.1209 2.8703 H 0 0 0 0 0 0 4.7696 0.0914 4.3538 H 0 0 0 0 0 0 3.7322 0.2087 2.1192 H 0 0 0 0 0 0 -2.0579 -1.5786 -0.7072 H 0 0 0 0 0 0 -3.2745 -0.3676 -0.6905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 14 1 0 0 0 4 5 2 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01363169 > -0.678384 > 7.62691e-05 > 1 > ZINC01363169-706 $$$$ ZINC01364053 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1620 -0.6483 0.3531 C 0 0 0 0 0 0 2.2170 0.2693 0.5261 C 0 0 0 0 0 0 1.9586 1.6383 0.3462 C 0 0 0 0 0 0 0.7433 2.1054 0.0061 N 0 0 0 0 0 0 -0.2623 1.2221 -0.1659 C 0 0 0 0 0 0 -0.1183 -0.1673 0.0181 C 0 0 0 0 0 0 -1.2550 -1.1212 -0.1947 C 0 0 0 0 0 0 -1.0487 -2.2529 -0.6267 O 0 0 0 0 0 0 -2.4704 -0.6908 0.1731 N 0 0 0 0 0 0 -3.6974 -1.4730 0.0663 C 0 0 0 0 0 0 -4.3697 -1.2667 -1.3075 C 0 0 0 0 0 0 -5.7365 -0.6259 -1.0373 C 0 0 0 0 0 0 -5.6254 -0.0189 0.3592 C 0 0 0 0 0 0 -4.7184 -0.9927 1.1086 C 0 0 0 0 0 0 2.9605 2.5186 0.5036 N 0 0 0 0 0 0 3.1410 3.8327 0.2520 C 0 0 0 0 0 0 2.1265 4.7889 0.5145 C 0 0 0 0 0 0 2.3981 6.1383 0.2386 C 0 0 0 0 0 0 3.6154 6.5424 -0.2663 C 0 0 0 0 0 0 4.6450 5.6257 -0.5256 C 0 0 0 0 0 0 4.3991 4.2603 -0.2571 C 0 0 0 0 0 0 5.6596 3.1111 -0.5482 Cl 0 0 0 0 0 0 3.6137 7.8886 -0.4373 O 0 0 0 0 0 0 2.3438 8.3267 -0.0258 C 0 0 0 0 0 0 1.5935 7.2192 0.4023 O 0 0 0 0 0 0 1.3359 -1.7072 0.4817 H 0 0 0 0 0 0 3.1991 -0.0939 0.7908 H 0 0 0 0 0 0 -1.2126 1.6496 -0.4513 H 0 0 0 0 0 0 -2.5528 0.2324 0.5663 H 0 0 0 0 0 0 -3.4756 -2.5298 0.2337 H 0 0 0 0 0 0 -3.7718 -0.6176 -1.9494 H 0 0 0 0 0 0 -4.4811 -2.2127 -1.8394 H 0 0 0 0 0 0 -6.5073 -1.3980 -1.0382 H 0 0 0 0 0 0 -6.0100 0.1109 -1.7936 H 0 0 0 0 0 0 -6.5959 0.1081 0.8406 H 0 0 0 0 0 0 -5.1510 0.9617 0.3007 H 0 0 0 0 0 0 -5.3124 -1.8441 1.4454 H 0 0 0 0 0 0 -4.2646 -0.5514 1.9972 H 0 0 0 0 0 0 3.8496 2.0457 0.5640 H 0 0 0 0 0 0 1.1665 4.4986 0.9140 H 0 0 0 0 0 0 5.5962 5.9552 -0.9147 H 0 0 0 0 0 0 2.4486 9.0376 0.7948 H 0 0 0 0 0 0 1.8355 8.8120 -0.8600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC01364053 > -17.9807 > 5.85033e-05 > 1 > ZINC01364053-707 $$$$ ZINC01366332 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.1201 4.2147 3.9542 C 0 0 0 0 0 0 -0.4538 3.0950 3.1502 C 0 0 0 0 0 0 -1.0067 1.8530 3.5455 O 0 0 0 0 0 0 -0.5035 0.7162 3.0434 C 0 0 0 0 0 0 0.4234 0.6545 2.2349 O 0 0 0 0 0 0 -1.2042 -0.5429 3.5778 C 0 0 1 0 0 0 -2.2743 -0.3358 3.6047 H 0 0 0 0 0 0 -0.9683 -1.7666 2.6741 C 0 0 0 0 0 0 -0.6576 -0.9014 5.2766 S 0 0 0 0 0 0 -1.3101 0.5119 6.1223 C 0 0 0 0 0 0 -0.4065 1.2345 6.7943 N 0 0 0 0 0 0 -1.0096 2.3090 7.3747 C 0 0 0 0 0 0 -2.3972 2.5993 7.2726 C 0 0 0 0 0 0 -2.6119 3.8184 8.0093 C 0 0 0 0 0 0 -3.7315 4.6338 8.2943 C 0 0 0 0 0 0 -3.5986 5.8008 9.0694 C 0 0 0 0 0 0 -2.3401 6.1741 9.5753 C 0 0 0 0 0 0 -1.2087 5.3810 9.3073 C 0 0 0 0 0 0 -1.3405 4.2128 8.5307 C 0 0 0 0 0 0 -0.3807 3.2823 8.1372 N 0 0 0 0 0 0 0.6035 3.2960 8.3595 H 0 0 0 0 0 0 -4.6833 6.5669 9.3287 F 0 0 0 0 0 0 -3.2004 1.7830 6.5767 N 0 0 0 0 0 0 -2.6334 0.7115 5.9939 N 0 0 0 0 0 0 -0.7373 5.1894 3.6521 H 0 0 0 0 0 0 -2.2000 4.2165 3.8035 H 0 0 0 0 0 0 -0.9300 4.0978 5.0205 H 0 0 0 0 0 0 -0.6154 3.2460 2.0820 H 0 0 0 0 0 0 0.6234 3.0981 3.3244 H 0 0 0 0 0 0 -1.2795 -1.5654 1.6485 H 0 0 0 0 0 0 0.0856 -2.0472 2.6528 H 0 0 0 0 0 0 -1.5350 -2.6272 3.0289 H 0 0 0 0 0 0 -4.7028 4.3568 7.9117 H 0 0 0 0 0 0 -2.2489 7.0713 10.1697 H 0 0 0 0 0 0 -0.2457 5.6738 9.6998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 M END > ZINC01366332 > 6_R_9_4_8_7 > -8.6716 > 0.000114317 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC01366332-708 $$$$ ZINC01366333 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.1417 -1.0077 -1.7759 C 0 0 0 0 0 0 -4.1049 0.0786 -1.4789 C 0 0 0 0 0 0 -3.9030 0.1578 -0.0792 O 0 0 0 0 0 0 -3.0189 1.0425 0.4046 C 0 0 0 0 0 0 -2.3628 1.8309 -0.2782 O 0 0 0 0 0 0 -2.9121 0.9811 1.9370 C 0 0 2 0 0 0 -2.7576 -0.0644 2.2045 H 0 0 0 0 0 0 -4.2089 1.4691 2.6044 C 0 0 0 0 0 0 -1.4789 1.9194 2.5632 S 0 0 0 0 0 0 -0.1551 1.1474 1.6610 C 0 0 0 0 0 0 0.8090 1.9821 1.2564 N 0 0 0 0 0 0 1.7729 1.2936 0.5844 C 0 0 0 0 0 0 1.7527 -0.1118 0.3752 C 0 0 0 0 0 0 2.9435 -0.4281 -0.3717 C 0 0 0 0 0 0 3.5156 -1.6115 -0.8930 C 0 0 0 0 0 0 4.7318 -1.5772 -1.6004 C 0 0 0 0 0 0 5.3997 -0.3552 -1.7994 C 0 0 0 0 0 0 4.8533 0.8381 -1.2911 C 0 0 0 0 0 0 3.6358 0.8048 -0.5828 C 0 0 0 0 0 0 2.9098 1.8385 0.0059 N 0 0 0 0 0 0 3.1482 2.8188 0.0160 H 0 0 0 0 0 0 5.2607 -2.7220 -2.0909 F 0 0 0 0 0 0 0.7381 -0.8436 0.8560 N 0 0 0 0 0 0 -0.2312 -0.1895 1.5204 N 0 0 0 0 0 0 -4.8045 -1.9794 -1.4144 H 0 0 0 0 0 0 -6.0945 -0.7817 -1.2966 H 0 0 0 0 0 0 -5.3178 -1.0923 -2.8481 H 0 0 0 0 0 0 -4.4480 1.0420 -1.8593 H 0 0 0 0 0 0 -3.1622 -0.1545 -1.9766 H 0 0 0 0 0 0 -4.1465 1.3738 3.6883 H 0 0 0 0 0 0 -4.4011 2.5172 2.3722 H 0 0 0 0 0 0 -5.0709 0.8890 2.2732 H 0 0 0 0 0 0 3.0118 -2.5554 -0.7463 H 0 0 0 0 0 0 6.3325 -0.3393 -2.3437 H 0 0 0 0 0 0 5.3716 1.7730 -1.4477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 M END > ZINC01366333 > 6_S_9_4_8_7 > -8.44453 > 0.000101072 > 1 > 6_S_9_4_8_7 > 6_S_9_4_8_7 > ZINC01366333-709 $$$$ ZINC01366335 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.5141 -2.3336 -0.5227 C 0 0 0 0 0 0 0.6358 -1.9847 0.9688 C 0 0 0 0 0 0 0.8829 -0.4829 1.2293 C 0 0 1 0 0 0 0.1353 0.0913 0.6815 H 0 0 0 0 0 0 0.6967 -0.1356 2.7170 C 0 0 0 0 0 0 1.6362 0.1756 3.4513 O 0 0 0 0 0 0 -0.5847 -0.2203 3.1039 O 0 0 0 0 0 0 -0.9236 0.0894 4.4439 C 0 0 0 0 0 0 -2.4352 -0.0666 4.6280 C 0 0 0 0 0 0 2.5253 0.0299 0.6175 S 0 0 0 0 0 0 2.5040 1.7601 1.0229 C 0 0 0 0 0 0 3.6733 2.2497 1.4508 N 0 0 0 0 0 0 3.5521 3.5776 1.7275 C 0 0 0 0 0 0 2.3549 4.3237 1.5567 C 0 0 0 0 0 0 2.6564 5.6731 1.9614 C 0 0 0 0 0 0 1.9296 6.8839 2.0363 C 0 0 0 0 0 0 2.5395 8.0676 2.4918 C 0 0 0 0 0 0 3.8913 8.0617 2.8815 C 0 0 0 0 0 0 4.6387 6.8710 2.8168 C 0 0 0 0 0 0 4.0291 5.6854 2.3609 C 0 0 0 0 0 0 4.5559 4.4040 2.2108 N 0 0 0 0 0 0 5.4976 4.1065 2.4171 H 0 0 0 0 0 0 1.8246 9.2147 2.5557 F 0 0 0 0 0 0 1.2520 3.7191 1.0939 N 0 0 0 0 0 0 1.3410 2.4061 0.8160 N 0 0 0 0 0 0 1.4346 -2.1110 -1.0631 H 0 0 0 0 0 0 0.3048 -3.3951 -0.6570 H 0 0 0 0 0 0 -0.2939 -1.7737 -0.9944 H 0 0 0 0 0 0 -0.2802 -2.3019 1.4696 H 0 0 0 0 0 0 1.4409 -2.5696 1.4159 H 0 0 0 0 0 0 -0.3897 -0.5753 5.1247 H 0 0 0 0 0 0 -0.6195 1.1113 4.6762 H 0 0 0 0 0 0 -2.7268 0.1665 5.6520 H 0 0 0 0 0 0 -2.9812 0.6037 3.9637 H 0 0 0 0 0 0 -2.7531 -1.0869 4.4129 H 0 0 0 0 0 0 0.8913 6.9003 1.7397 H 0 0 0 0 0 0 4.3502 8.9754 3.2297 H 0 0 0 0 0 0 5.6764 6.8738 3.1176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 M END > ZINC01366335 > 3_S_10_5_2_4 > -5.11502 > 0.000160259 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC01366335-710 $$$$ ZINC01366336 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5696 2.4552 -1.8561 C 0 0 0 0 0 0 1.2935 2.3595 -0.3475 C 0 0 0 0 0 0 -0.0947 1.7714 -0.0141 C 0 0 2 0 0 0 -0.8474 2.3140 -0.5866 H 0 0 0 0 0 0 -0.4455 1.9736 1.4707 C 0 0 0 0 0 0 -0.4991 1.0419 2.2755 O 0 0 0 0 0 0 -0.6719 3.2611 1.7705 O 0 0 0 0 0 0 -1.0271 3.6094 3.0967 C 0 0 0 0 0 0 -1.2456 5.1223 3.1766 C 0 0 0 0 0 0 -0.1987 0.0137 -0.4984 S 0 0 0 0 0 0 -1.8714 -0.3605 -0.0289 C 0 0 0 0 0 0 -2.0476 -1.5801 0.4920 N 0 0 0 0 0 0 -3.3580 -1.7684 0.8111 C 0 0 0 0 0 0 -4.3803 -0.8060 0.5922 C 0 0 0 0 0 0 -5.6045 -1.3991 1.0670 C 0 0 0 0 0 0 -6.9554 -0.9878 1.1413 C 0 0 0 0 0 0 -7.9417 -1.8346 1.6804 C 0 0 0 0 0 0 -7.5936 -3.1120 2.1561 C 0 0 0 0 0 0 -6.2567 -3.5475 2.0941 C 0 0 0 0 0 0 -5.2686 -2.7005 1.5546 C 0 0 0 0 0 0 -3.9002 -2.9066 1.3897 N 0 0 0 0 0 0 -3.3749 -3.7293 1.6448 H 0 0 0 0 0 0 -9.2282 -1.4200 1.7421 F 0 0 0 0 0 0 -4.0771 0.3751 0.0362 N 0 0 0 0 0 0 -2.7891 0.5907 -0.2856 N 0 0 0 0 0 0 1.5699 1.4717 -2.3270 H 0 0 0 0 0 0 0.8175 3.0652 -2.3571 H 0 0 0 0 0 0 2.5434 2.9080 -2.0443 H 0 0 0 0 0 0 1.3851 3.3590 0.0805 H 0 0 0 0 0 0 2.0686 1.7567 0.1279 H 0 0 0 0 0 0 -1.9369 3.0817 3.3872 H 0 0 0 0 0 0 -0.2367 3.3052 3.7846 H 0 0 0 0 0 0 -0.3403 5.6642 2.9024 H 0 0 0 0 0 0 -2.0441 5.4381 2.5047 H 0 0 0 0 0 0 -1.5216 5.4210 4.1878 H 0 0 0 0 0 0 -7.2342 -0.0093 0.7791 H 0 0 0 0 0 0 -8.3579 -3.7545 2.5681 H 0 0 0 0 0 0 -5.9966 -4.5298 2.4612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 25 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 M END > ZINC01366336 > 3_R_10_5_2_4 > -5.11502 > 0.000114142 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC01366336-711 $$$$ ZINC01393190 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.6532 -0.0025 0.4549 C 0 0 0 0 0 0 3.4642 -0.3826 -0.2222 O 0 0 0 0 0 0 2.3624 0.4359 -0.1073 C 0 0 0 0 0 0 1.2038 0.0474 -0.8061 C 0 0 0 0 0 0 0.0304 0.8229 -0.7475 C 0 0 0 0 0 0 -0.0046 2.0117 0.0097 C 0 0 0 0 0 0 1.1530 2.4011 0.7240 C 0 0 0 0 0 0 2.3256 1.6234 0.6632 C 0 0 0 0 0 0 -1.2300 2.7318 0.0350 N 0 0 0 0 0 0 -1.4700 4.0038 0.4034 C 0 0 0 0 0 0 -0.6003 4.8013 0.7466 O 0 0 0 0 0 0 -2.8844 4.4293 0.3168 C 0 0 0 0 0 0 -3.5017 5.5557 -0.1837 C 0 0 0 0 0 0 -4.9204 5.5239 -0.0245 C 0 0 0 0 0 0 -5.3715 4.3965 0.6090 C 0 0 0 0 0 0 -4.0561 3.3368 1.0266 S 0 0 0 0 0 0 -2.8497 6.9662 -1.0042 S 0 0 0 0 0 0 -1.4672 7.5659 0.0170 C 0 0 0 0 0 0 -1.3093 9.0861 -0.0237 C 0 0 0 0 0 0 -2.1710 9.8361 -0.4863 O 0 0 0 0 0 0 -0.1503 9.4882 0.5144 O 0 0 0 0 0 0 0.1448 10.8729 0.5534 C 0 0 0 0 0 0 5.0189 0.9643 0.1062 H 0 0 0 0 0 0 4.5022 0.0353 1.5345 H 0 0 0 0 0 0 5.4312 -0.7396 0.2569 H 0 0 0 0 0 0 1.2190 -0.8579 -1.3950 H 0 0 0 0 0 0 -0.8389 0.4948 -1.2979 H 0 0 0 0 0 0 1.1661 3.2916 1.3339 H 0 0 0 0 0 0 3.1839 1.9623 1.2222 H 0 0 0 0 0 0 -2.0362 2.2340 -0.3065 H 0 0 0 0 0 0 -5.5510 6.3284 -0.3762 H 0 0 0 0 0 0 -6.3887 4.1294 0.8589 H 0 0 0 0 0 0 -1.6299 7.2668 1.0522 H 0 0 0 0 0 0 -0.5415 7.0978 -0.3167 H 0 0 0 0 0 0 0.1717 11.2926 -0.4532 H 0 0 0 0 0 0 -0.6030 11.4133 1.1353 H 0 0 0 0 0 0 1.1185 11.0331 1.0160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01393190 > 15.3931 > 6.99411e-05 > 1 > ZINC01393190-712 $$$$ ZINC01396436 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.8821 -3.3514 -3.3113 C 0 0 0 0 0 0 5.0839 -2.0794 -3.8770 C 0 0 0 0 0 0 4.7806 -0.9173 -3.1417 C 0 0 0 0 0 0 4.2765 -1.0199 -1.8208 C 0 0 0 0 0 0 4.0620 -2.3052 -1.2626 C 0 0 0 0 0 0 4.3685 -3.4611 -2.0063 C 0 0 0 0 0 0 3.4120 -2.4992 0.3279 Cl 0 0 0 0 0 0 3.9409 0.2403 -1.0184 C 0 0 0 0 0 0 2.5831 0.8269 -1.1044 N 0 0 0 0 0 0 2.4287 1.9833 -0.3093 C 0 0 0 0 0 0 1.2796 2.6818 -0.2328 C 0 0 0 0 0 0 0.1568 2.1979 -1.0196 C 0 0 0 0 0 0 0.2885 1.0957 -1.7833 C 0 0 0 0 0 0 1.5428 0.3416 -1.8606 C 0 0 0 0 0 0 1.6188 -0.6586 -2.5704 O 0 0 0 0 0 0 1.2200 3.8714 0.6231 C 0 0 0 0 0 0 2.1622 4.2909 1.2933 O 0 0 0 0 0 0 0.0273 4.4836 0.6191 N 0 0 0 0 0 0 -0.3050 5.6579 1.3594 C 0 0 0 0 0 0 -1.7179 5.7825 1.8894 C 0 0 0 0 0 0 -1.2756 6.6367 0.7329 C 0 0 0 0 0 0 5.0270 0.6197 -3.8947 Cl 0 0 0 0 0 0 5.1105 -4.2405 -3.8806 H 0 0 0 0 0 0 5.4660 -1.9912 -4.8836 H 0 0 0 0 0 0 4.1999 -4.4364 -1.5731 H 0 0 0 0 0 0 4.6585 1.0155 -1.2864 H 0 0 0 0 0 0 4.1543 0.0418 0.0318 H 0 0 0 0 0 0 3.3152 2.2701 0.2416 H 0 0 0 0 0 0 -0.7990 2.6984 -1.0155 H 0 0 0 0 0 0 -0.5511 0.7443 -2.3640 H 0 0 0 0 0 0 -0.6919 4.0791 0.0453 H 0 0 0 0 0 0 0.4786 6.0928 1.9803 H 0 0 0 0 0 0 -2.4186 4.9761 1.6816 H 0 0 0 0 0 0 -1.8482 6.2712 2.8534 H 0 0 0 0 0 0 -1.1107 7.6955 0.9251 H 0 0 0 0 0 0 -1.6798 6.4030 -0.2502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01396436 > 24.5433 > 6.43374e-05 > 1 > ZINC01396436-713 $$$$ ZINC01399040 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9190 10.2985 -1.3145 C 0 0 0 0 0 0 -1.6049 11.4928 -0.6349 C 0 0 0 0 0 0 -1.2389 12.6420 -1.3598 C 0 0 0 0 0 0 -1.1929 12.5997 -2.7654 C 0 0 0 0 0 0 -1.5070 11.4063 -3.4467 C 0 0 0 0 0 0 -1.8590 10.2411 -2.7277 C 0 0 0 0 0 0 -2.2014 8.9966 -3.4785 C 0 0 0 0 0 0 -2.7926 9.0386 -4.5565 O 0 0 0 0 0 0 -1.7965 7.6822 -2.9085 C 0 0 0 0 0 0 -2.3732 6.3920 -3.1251 C 0 0 0 0 0 0 -1.6543 5.4682 -2.4169 C 0 0 0 0 0 0 -0.6463 6.1608 -1.7730 N 0 0 0 0 0 0 0.0304 5.7417 -1.1509 H 0 0 0 0 0 0 -0.7176 7.5063 -2.0764 C 0 0 0 0 0 0 -1.8191 4.0052 -2.2745 C 0 0 0 0 0 0 -2.8706 3.4572 -2.5920 O 0 0 0 0 0 0 -0.7594 3.3281 -1.8237 N 0 0 0 0 0 0 -0.7077 1.8929 -1.6051 C 0 0 0 0 0 0 0.1665 1.6225 -0.3763 C 0 0 1 0 0 0 -0.3193 2.0084 0.5225 H 0 0 0 0 0 0 0.5420 0.1536 -0.1680 C 0 0 0 0 0 0 1.9724 0.2051 0.3570 C 0 0 0 0 0 0 2.2968 1.6966 0.4277 C 0 0 0 0 0 0 1.4186 2.2787 -0.5226 O 0 0 0 0 0 0 -0.9360 13.7871 -0.7055 F 0 0 0 0 0 0 -2.2165 9.4290 -0.7452 H 0 0 0 0 0 0 -1.6499 11.5344 0.4434 H 0 0 0 0 0 0 -0.9203 13.4865 -3.3185 H 0 0 0 0 0 0 -1.4776 11.3848 -4.5276 H 0 0 0 0 0 0 -3.2317 6.1630 -3.7414 H 0 0 0 0 0 0 -0.0014 8.2121 -1.6772 H 0 0 0 0 0 0 0.1025 3.8171 -1.6502 H 0 0 0 0 0 0 -0.2837 1.4254 -2.4945 H 0 0 0 0 0 0 -1.7033 1.4686 -1.4596 H 0 0 0 0 0 0 -0.1407 -0.3387 0.5254 H 0 0 0 0 0 0 0.5151 -0.3986 -1.1083 H 0 0 0 0 0 0 2.0835 -0.2802 1.3272 H 0 0 0 0 0 0 2.6432 -0.2927 -0.3443 H 0 0 0 0 0 0 2.0750 2.0952 1.4192 H 0 0 0 0 0 0 3.3407 1.9126 0.1984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 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 30 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 31 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 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01399040 > 19_R_24_18_21_20 > 29.2842 > 0.000184862 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC01399040-714 $$$$ ZINC01399041 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0147 -0.0698 1.1417 C 0 0 0 0 0 0 -3.2278 -0.6589 1.5522 C 0 0 0 0 0 0 -3.7536 -1.7568 0.8463 C 0 0 0 0 0 0 -3.0634 -2.2706 -0.2670 C 0 0 0 0 0 0 -1.8502 -1.6827 -0.6788 C 0 0 0 0 0 0 -1.3218 -0.5686 0.0126 C 0 0 0 0 0 0 -0.0266 0.0220 -0.4384 C 0 0 0 0 0 0 0.8790 -0.6813 -0.8841 O 0 0 0 0 0 0 0.1542 1.4977 -0.3586 C 0 0 0 0 0 0 1.3660 2.2520 -0.2760 C 0 0 0 0 0 0 1.0511 3.5831 -0.2437 C 0 0 0 0 0 0 -0.3259 3.6649 -0.3340 N 0 0 0 0 0 0 -0.8478 4.5282 -0.3835 H 0 0 0 0 0 0 -0.8789 2.4016 -0.4112 C 0 0 0 0 0 0 1.9102 4.7849 -0.1570 C 0 0 0 0 0 0 3.1242 4.7021 -0.3191 O 0 0 0 0 0 0 1.3001 5.9363 0.1376 N 0 0 0 0 0 0 1.9559 7.2260 0.2664 C 0 0 0 0 0 0 0.9866 8.3099 -0.2158 C 0 0 2 0 0 0 0.8154 8.2098 -1.2899 H 0 0 0 0 0 0 1.4162 9.7430 0.1055 C 0 0 0 0 0 0 0.1098 10.4607 0.4255 C 0 0 0 0 0 0 -0.9645 9.3874 0.2548 C 0 0 0 0 0 0 -0.2616 8.1702 0.4493 O 0 0 0 0 0 0 -4.9189 -2.3200 1.2408 F 0 0 0 0 0 0 -1.6137 0.7612 1.7050 H 0 0 0 0 0 0 -3.7559 -0.2763 2.4131 H 0 0 0 0 0 0 -3.4658 -3.1190 -0.8007 H 0 0 0 0 0 0 -1.3217 -2.0893 -1.5303 H 0 0 0 0 0 0 2.3720 1.8568 -0.2412 H 0 0 0 0 0 0 -1.9471 2.2598 -0.5066 H 0 0 0 0 0 0 0.3125 5.9412 0.3276 H 0 0 0 0 0 0 2.2172 7.3756 1.3146 H 0 0 0 0 0 0 2.8835 7.2671 -0.3083 H 0 0 0 0 0 0 2.0741 9.7722 0.9751 H 0 0 0 0 0 0 1.9501 10.1975 -0.7298 H 0 0 0 0 0 0 0.1250 10.8179 1.4560 H 0 0 0 0 0 0 -0.0693 11.3190 -0.2228 H 0 0 0 0 0 0 -1.7863 9.4967 0.9631 H 0 0 0 0 0 0 -1.3783 9.4103 -0.7549 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 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 30 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 31 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 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01399041 > 19_S_24_18_21_20 > 29.3221 > 7.46639e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC01399041-715 $$$$ ZINC01405602 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2690 4.7538 -4.1817 C 0 0 0 0 0 0 1.3404 3.8705 -3.9581 C 0 0 0 0 0 0 1.6879 3.4979 -2.6464 C 0 0 0 0 0 0 0.9648 4.0008 -1.5396 C 0 0 0 0 0 0 -0.1089 4.8997 -1.7702 C 0 0 0 0 0 0 -0.4505 5.2670 -3.0870 C 0 0 0 0 0 0 -1.0282 5.5850 -0.4756 Cl 0 0 0 0 0 0 1.3631 3.5670 -0.1278 C 0 0 0 0 0 0 1.3253 2.0556 0.1218 C 0 0 0 0 0 0 2.4321 1.3462 0.4685 C 0 0 0 0 0 0 2.3502 -0.0816 0.6829 C 0 0 0 0 0 0 1.1603 -0.6840 0.5618 C 0 0 0 0 0 0 -0.0014 0.0355 0.2392 N 0 0 0 0 0 0 0.0128 1.3815 0.0070 C 0 0 0 0 0 0 -1.0268 1.9839 -0.2739 O 0 0 0 0 0 0 -1.2552 -0.7236 0.1364 C 0 0 0 0 0 0 -1.5843 -1.0673 -1.3255 C 0 0 2 0 0 0 -1.5500 -0.1765 -1.9566 H 0 0 0 0 0 0 -2.9242 -1.7751 -1.5122 C 0 0 0 0 0 0 -2.7320 -2.5754 -2.7932 C 0 0 0 0 0 0 -1.2201 -2.5441 -3.0325 C 0 0 0 0 0 0 -0.6740 -2.0331 -1.8254 O 0 0 0 0 0 0 3.6248 1.9448 0.5993 O 0 0 0 0 0 0 2.7278 2.6506 -2.4606 F 0 0 0 0 0 0 0.0017 5.0391 -5.1885 H 0 0 0 0 0 0 1.9021 3.4739 -4.7910 H 0 0 0 0 0 0 -1.2717 5.9489 -3.2536 H 0 0 0 0 0 0 0.7293 4.0278 0.6269 H 0 0 0 0 0 0 2.3573 3.9711 0.0571 H 0 0 0 0 0 0 3.2272 -0.6671 0.9206 H 0 0 0 0 0 0 1.0212 -1.7487 0.6843 H 0 0 0 0 0 0 -1.2051 -1.6355 0.7319 H 0 0 0 0 0 0 -2.0729 -0.1447 0.5698 H 0 0 0 0 0 0 -3.1096 -2.4571 -0.6814 H 0 0 0 0 0 0 -3.7599 -1.0768 -1.5669 H 0 0 0 0 0 0 -3.2634 -2.1270 -3.6333 H 0 0 0 0 0 0 -3.0966 -3.5958 -2.6709 H 0 0 0 0 0 0 -0.9737 -1.8683 -3.8530 H 0 0 0 0 0 0 -0.8101 -3.5270 -3.2664 H 0 0 0 0 0 0 4.2734 1.2734 0.7429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01405602 > 17_S_22_16_19_18 > 35.5893 > 8.05166e-05 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC01405602-716 $$$$ ZINC01406598 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6792 -2.1185 -4.4817 C 0 0 0 0 0 0 1.9399 -1.6212 -3.3747 O 0 0 0 0 0 0 1.4064 -2.5089 -2.4607 C 0 0 0 0 0 0 1.5847 -3.9133 -2.5827 C 0 0 0 0 0 0 1.0484 -4.8080 -1.6281 C 0 0 0 0 0 0 0.3164 -4.2886 -0.5470 C 0 0 0 0 0 0 0.1292 -2.9050 -0.4125 C 0 0 0 0 0 0 0.6651 -1.9955 -1.3574 C 0 0 0 0 0 0 0.4281 -0.5238 -1.1700 C 0 0 0 0 0 0 0.6196 0.3392 -2.0273 O 0 0 0 0 0 0 -0.0336 -0.2245 0.0619 O 0 0 0 0 0 0 -0.3014 1.1270 0.3939 C 0 0 0 0 0 0 -0.4811 -5.5409 0.8260 Br 0 0 0 0 0 0 1.1775 -6.2239 -1.6771 N 0 0 0 0 0 0 1.8881 -7.0117 -2.5012 C 0 0 0 0 0 0 2.6338 -6.5975 -3.3860 O 0 0 0 0 0 0 1.7888 -8.4693 -2.2614 C 0 0 0 0 0 0 2.5661 -9.4919 -2.7420 C 0 0 0 0 0 0 2.1452 -10.7799 -2.2940 C 0 0 0 0 0 0 1.0435 -10.7265 -1.4800 C 0 0 0 0 0 0 0.4960 -9.0871 -1.2508 S 0 0 0 0 0 0 3.5654 -2.6662 -4.1580 H 0 0 0 0 0 0 2.0663 -2.7595 -5.1168 H 0 0 0 0 0 0 3.0168 -1.2803 -5.0911 H 0 0 0 0 0 0 2.1366 -4.3091 -3.4173 H 0 0 0 0 0 0 -0.4456 -2.5585 0.4333 H 0 0 0 0 0 0 0.6014 1.7335 0.3102 H 0 0 0 0 0 0 -1.0636 1.5452 -0.2649 H 0 0 0 0 0 0 -0.6632 1.1937 1.4197 H 0 0 0 0 0 0 0.6608 -6.7170 -0.9629 H 0 0 0 0 0 0 3.4150 -9.3489 -3.3955 H 0 0 0 0 0 0 2.6588 -11.6857 -2.5844 H 0 0 0 0 0 0 0.5181 -11.5443 -1.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 M END > ZINC01406598 > 10.7325 > 0.000163715 > 1 > ZINC01406598-717 $$$$ ZINC01410619 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.3890 0.6869 4.2702 C 0 0 0 0 0 0 -0.8681 -0.1529 3.9958 C 0 0 0 0 0 0 -1.9749 0.6753 3.5045 N 0 0 0 0 0 0 -3.1180 0.9053 4.1897 C 0 0 0 0 0 0 -3.3092 0.4507 5.3138 O 0 0 0 0 0 0 -4.2131 1.7661 3.5596 C 0 0 0 0 0 0 -1.7650 1.3144 2.2567 N 0 0 0 0 0 0 -1.9708 0.6911 1.0841 C 0 0 0 0 0 0 -2.4993 -0.4208 1.0090 O 0 0 0 0 0 0 -1.4932 1.3894 -0.2217 C 0 0 0 0 0 0 -2.6728 1.9855 -1.0226 C 0 0 0 0 0 0 -2.5070 2.2051 -2.4119 C 0 0 0 0 0 0 -3.5408 2.7638 -3.1886 C 0 0 0 0 0 0 -4.7599 3.1187 -2.5863 C 0 0 0 0 0 0 -4.9414 2.9175 -1.2069 C 0 0 0 0 0 0 -3.9074 2.3595 -0.4289 C 0 0 0 0 0 0 -5.7538 3.6577 -3.3295 F 0 0 0 0 0 0 -0.4432 2.4737 0.1099 C 0 0 0 0 0 0 -0.8195 3.8222 0.3353 C 0 0 0 0 0 0 0.1465 4.7938 0.6640 C 0 0 0 0 0 0 1.5015 4.4348 0.7737 C 0 0 0 0 0 0 1.8910 3.1021 0.5538 C 0 0 0 0 0 0 0.9266 2.1295 0.2242 C 0 0 0 0 0 0 2.4264 5.3684 1.0944 F 0 0 0 0 0 0 -0.9081 0.3518 -0.9807 O 0 0 0 0 0 0 0.1873 1.4654 5.0067 H 0 0 0 0 0 0 1.1885 0.0601 4.6660 H 0 0 0 0 0 0 0.7661 1.1634 3.3652 H 0 0 0 0 0 0 -1.1481 -0.6903 4.9041 H 0 0 0 0 0 0 -0.6475 -0.9259 3.2583 H 0 0 0 0 0 0 -3.8303 2.7413 3.2612 H 0 0 0 0 0 0 -4.6346 1.2585 2.6926 H 0 0 0 0 0 0 -5.0198 1.9279 4.2748 H 0 0 0 0 0 0 -1.2727 2.1916 2.3461 H 0 0 0 0 0 0 -1.5722 1.9443 -2.8888 H 0 0 0 0 0 0 -3.4007 2.9228 -4.2478 H 0 0 0 0 0 0 -5.8798 3.1943 -0.7491 H 0 0 0 0 0 0 -4.0884 2.2294 0.6263 H 0 0 0 0 0 0 -1.8514 4.1316 0.2533 H 0 0 0 0 0 0 -0.1465 5.8206 0.8289 H 0 0 0 0 0 0 2.9332 2.8295 0.6349 H 0 0 0 0 0 0 1.2479 1.1109 0.0559 H 0 0 0 0 0 0 -1.5083 -0.3786 -0.8781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 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 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01410619 > 14.8614 > 0.000110433 > 1 > ZINC01410619-718 $$$$ ZINC01421405 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 9.7385 -2.0995 -0.0832 C 0 0 0 0 0 0 8.2851 -1.5880 -0.1074 C 0 0 0 0 0 0 8.0911 -0.0475 -0.0714 C 0 0 2 0 0 0 8.7227 0.5908 -1.3299 C 0 0 0 0 0 0 8.7000 0.5240 1.1516 C 0 0 0 0 0 0 9.1838 1.0104 2.1616 C 0 0 0 0 0 0 6.6430 0.1756 -0.0755 N 0 0 0 0 0 0 5.9364 1.3143 -0.0861 C 0 0 0 0 0 0 6.4194 2.4454 -0.1110 O 0 0 0 0 0 0 4.4643 1.0652 -0.0612 C 0 0 0 0 0 0 3.5032 2.1072 -0.0653 C 0 0 0 0 0 0 2.2867 1.5025 -0.0372 C 0 0 0 0 0 0 1.0302 1.9709 -0.0269 N 0 0 0 0 0 0 0.0575 1.0651 0.0028 C 0 0 0 0 0 0 0.2679 -0.3362 0.0238 C 0 0 0 0 0 0 1.5624 -0.8015 0.0128 C 0 0 0 0 0 0 2.5637 0.1187 -0.0176 N 0 0 0 0 0 0 3.9100 -0.1353 -0.0329 N 0 0 0 0 0 0 -1.2891 -1.6205 0.0685 Br 0 0 0 0 0 0 10.2727 -1.7733 0.8093 H 0 0 0 0 0 0 9.7582 -3.1894 -0.0894 H 0 0 0 0 0 0 10.3011 -1.7642 -0.9539 H 0 0 0 0 0 0 7.7612 -2.0367 0.7389 H 0 0 0 0 0 0 7.8001 -1.9916 -0.9977 H 0 0 0 0 0 0 8.5723 1.6708 -1.3608 H 0 0 0 0 0 0 9.8003 0.4319 -1.3700 H 0 0 0 0 0 0 8.2961 0.1771 -2.2438 H 0 0 0 0 0 0 9.5983 1.4512 3.0396 H 0 0 0 0 0 0 6.0342 -0.6309 -0.0423 H 0 0 0 0 0 0 3.7244 3.1630 -0.0863 H 0 0 0 0 0 0 -0.9569 1.4519 0.0110 H 0 0 0 0 0 0 1.8386 -1.8486 0.0267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 3 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 M END > ZINC01421405 > 3_R_7_5_2_4 > -38.7846 > 9.80941e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC01421405-719 $$$$ ZINC01424359 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 13.4642 -1.2228 6.3974 C 0 0 0 0 0 0 12.4456 -0.1799 5.9142 C 0 0 0 0 0 0 12.9632 0.5649 4.6749 C 0 0 0 0 0 0 11.1359 -0.8025 5.6495 C 0 0 0 0 0 0 10.0453 -1.3060 5.4287 C 0 0 0 0 0 0 8.7861 -1.8651 5.1561 C 0 0 0 0 0 0 8.3395 -3.0695 5.6246 C 0 0 0 0 0 0 7.0150 -3.3417 5.1646 C 0 0 0 0 0 0 6.5001 -2.3520 4.3597 C 0 0 0 0 0 0 7.6364 -1.0278 4.1608 S 0 0 0 0 0 0 5.1724 -2.2620 3.7152 C 0 0 0 0 0 0 4.2763 -3.0159 4.0869 O 0 0 0 0 0 0 5.0569 -1.3878 2.6990 N 0 0 0 0 0 0 3.9218 -1.0696 1.9029 C 0 0 0 0 0 0 4.1641 -0.3761 0.6871 C 0 0 0 0 0 0 3.1001 0.0002 -0.1635 C 0 0 0 0 0 0 1.7962 -0.3267 0.2360 C 0 0 0 0 0 0 1.5477 -0.9904 1.4183 C 0 0 0 0 0 0 2.5859 -1.3763 2.2814 C 0 0 0 0 0 0 0.2103 -1.1718 1.5637 O 0 0 0 0 0 0 -0.3812 -0.6041 0.4237 C 0 0 0 0 0 0 0.6251 -0.0725 -0.3999 O 0 0 0 0 0 0 12.3264 0.7765 6.9415 O 0 0 0 0 0 0 13.6370 -1.9918 5.6433 H 0 0 0 0 0 0 14.4273 -0.7601 6.6169 H 0 0 0 0 0 0 13.1297 -1.7223 7.3078 H 0 0 0 0 0 0 12.2702 1.3438 4.3537 H 0 0 0 0 0 0 13.9210 1.0464 4.8764 H 0 0 0 0 0 0 13.1105 -0.1136 3.8336 H 0 0 0 0 0 0 8.8913 -3.7449 6.2629 H 0 0 0 0 0 0 6.4785 -4.2414 5.4310 H 0 0 0 0 0 0 5.9099 -0.9118 2.4553 H 0 0 0 0 0 0 5.1733 -0.1302 0.3910 H 0 0 0 0 0 0 3.2792 0.5231 -1.0910 H 0 0 0 0 0 0 2.3418 -1.8837 3.2022 H 0 0 0 0 0 0 -1.0667 0.1892 0.7241 H 0 0 0 0 0 0 -0.9333 -1.3710 -0.1210 H 0 0 0 0 0 0 11.4295 0.7859 7.2417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 3 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 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 34 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 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01424359 > 11.547 > 8.93678e-05 > 1 > ZINC01424359-720 $$$$ ZINC01428828 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.1984 1.2474 -1.4983 C 0 0 0 0 0 0 1.1258 1.8465 -0.6011 C 0 0 0 0 0 0 0.1981 2.7572 -1.1504 C 0 0 0 0 0 0 -0.8050 3.3257 -0.3449 C 0 0 0 0 0 0 -0.8848 2.9903 1.0175 C 0 0 0 0 0 0 0.0358 2.0835 1.5758 C 0 0 0 0 0 0 1.0424 1.4977 0.7702 C 0 0 0 0 0 0 2.0079 0.5904 1.2804 N 0 0 0 0 0 0 1.9863 -0.1738 2.3854 C 0 0 0 0 0 0 1.0826 -0.1891 3.2189 O 0 0 0 0 0 0 3.2002 -1.0863 2.5709 C 0 0 0 0 0 0 3.4075 -1.9395 1.4076 N 0 0 0 0 0 0 2.9438 -3.2242 1.1761 C 0 0 0 0 0 0 3.3857 -3.5915 -0.0642 C 0 0 0 0 0 0 4.1036 -2.4524 -0.5280 C 0 0 0 0 0 0 4.1140 -1.4602 0.3570 N 0 0 0 0 0 0 4.7367 -2.3897 -1.8619 N 0 3 0 0 0 0 5.2328 -1.3245 -2.2169 O 0 0 0 0 0 0 4.7170 -3.4045 -2.5524 O 0 5 0 0 0 0 2.1138 -3.9748 2.1653 C 0 0 0 0 0 0 -2.1252 4.6267 -1.1449 Br 0 0 0 0 0 0 2.1237 0.1595 -1.5113 H 0 0 0 0 0 0 2.1021 1.5988 -2.5259 H 0 0 0 0 0 0 3.1933 1.5216 -1.1454 H 0 0 0 0 0 0 0.2467 3.0290 -2.1945 H 0 0 0 0 0 0 -1.6521 3.4322 1.6354 H 0 0 0 0 0 0 -0.0461 1.8580 2.6284 H 0 0 0 0 0 0 2.7978 0.4021 0.6766 H 0 0 0 0 0 0 4.0911 -0.4800 2.7386 H 0 0 0 0 0 0 3.0674 -1.7059 3.4580 H 0 0 0 0 0 0 3.2192 -4.5238 -0.5831 H 0 0 0 0 0 0 1.2437 -3.3905 2.4678 H 0 0 0 0 0 0 1.7540 -4.9128 1.7425 H 0 0 0 0 0 0 2.6917 -4.2100 3.0593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01428828 > 22.6228 > 5.13238e-05 > 1 > ZINC01428828-721 $$$$ ZINC01428832 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.6638 0.2743 1.9322 C 0 0 0 0 0 0 -7.1763 1.1559 3.0608 C 0 0 0 0 0 0 -7.8954 0.5657 4.1217 C 0 0 0 0 0 0 -8.3802 1.3570 5.1794 C 0 0 0 0 0 0 -8.1523 2.7445 5.1806 C 0 0 0 0 0 0 -7.4360 3.3416 4.1263 C 0 0 0 0 0 0 -6.9347 2.5526 3.0622 C 0 0 0 0 0 0 -6.2202 3.0999 1.9625 N 0 0 0 0 0 0 -5.5573 4.2631 1.8482 C 0 0 0 0 0 0 -5.4834 5.1243 2.7221 O 0 0 0 0 0 0 -4.8465 4.4803 0.5112 C 0 0 0 0 0 0 -3.9311 3.3865 0.2122 N 0 0 0 0 0 0 -2.5796 3.2797 0.4969 C 0 0 0 0 0 0 -2.1689 2.0601 0.0359 C 0 0 0 0 0 0 -3.3507 1.4780 -0.5050 C 0 0 0 0 0 0 -4.4088 2.2756 -0.3965 N 0 0 0 0 0 0 -3.3821 0.1225 -1.0930 N 0 3 0 0 0 0 -4.4698 -0.3372 -1.4287 O 0 0 0 0 0 0 -2.3177 -0.4799 -1.1985 O 0 5 0 0 0 0 -1.8123 4.3564 1.1917 C 0 0 0 0 0 0 -8.7575 3.7133 6.4732 Cl 0 0 0 0 0 0 -5.5794 0.3519 1.8472 H 0 0 0 0 0 0 -6.9091 -0.7745 2.1014 H 0 0 0 0 0 0 -7.1076 0.5699 0.9808 H 0 0 0 0 0 0 -8.0810 -0.4985 4.1316 H 0 0 0 0 0 0 -8.9309 0.9024 5.9899 H 0 0 0 0 0 0 -7.2907 4.4107 4.1533 H 0 0 0 0 0 0 -6.0966 2.4860 1.1676 H 0 0 0 0 0 0 -4.2957 5.4209 0.5315 H 0 0 0 0 0 0 -5.5853 4.5629 -0.2868 H 0 0 0 0 0 0 -1.1806 1.6274 0.0821 H 0 0 0 0 0 0 -0.8000 4.0268 1.4260 H 0 0 0 0 0 0 -1.7386 5.2468 0.5670 H 0 0 0 0 0 0 -2.2958 4.6381 2.1280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01428832 > 25.3077 > 0.000177106 > 1 > ZINC01428832-722 $$$$ ZINC01431814 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4788 0.0489 0.0401 C 0 0 0 0 0 0 -0.0260 1.5065 0.0396 C 0 0 0 0 0 0 -0.8194 1.9367 1.3190 C 0 0 2 0 0 0 -1.9471 2.6285 0.7208 N 0 0 0 0 0 0 -2.0723 2.3785 -0.6345 C 0 0 0 0 0 0 -2.9801 2.7182 -1.3898 O 0 0 0 0 0 0 -0.9989 1.6629 -0.9858 O 0 0 0 0 0 0 -2.9580 3.3643 1.4850 C 0 0 0 0 0 0 -4.1618 2.4828 1.8593 C 0 0 0 0 0 0 -5.2311 3.2725 2.5456 C 0 0 0 0 0 0 -5.4841 3.3076 3.8931 C 0 0 0 0 0 0 -6.5530 4.1576 4.1277 N 0 0 0 0 0 0 -6.9255 4.3439 5.0472 H 0 0 0 0 0 0 -7.0189 4.6956 2.9466 C 0 0 0 0 0 0 -6.1908 4.1460 1.9242 C 0 0 0 0 0 0 -6.4555 4.5419 0.5926 C 0 0 0 0 0 0 -7.4975 5.4424 0.2942 C 0 0 0 0 0 0 -8.3004 5.9681 1.3250 C 0 0 0 0 0 0 -8.0617 5.5941 2.6613 C 0 0 0 0 0 0 -7.7910 5.9042 -1.3403 Cl 0 0 0 0 0 0 -0.0282 2.7982 2.3242 C 0 0 0 0 0 0 -1.2593 0.7938 2.0317 O 0 0 0 0 0 0 1.1315 2.4579 -0.3330 C 0 0 0 0 0 0 1.1630 -0.1261 0.8707 H 0 0 0 0 0 0 -0.3404 -0.6649 0.1288 H 0 0 0 0 0 0 1.0070 -0.1872 -0.8836 H 0 0 0 0 0 0 -2.5235 3.7974 2.3844 H 0 0 0 0 0 0 -3.2958 4.2110 0.8842 H 0 0 0 0 0 0 -4.5773 2.0199 0.9628 H 0 0 0 0 0 0 -3.8376 1.6631 2.5008 H 0 0 0 0 0 0 -4.9847 2.7923 4.7030 H 0 0 0 0 0 0 -5.8472 4.1475 -0.2078 H 0 0 0 0 0 0 -9.0968 6.6578 1.0841 H 0 0 0 0 0 0 -8.6746 5.9956 3.4533 H 0 0 0 0 0 0 0.2386 3.7707 1.9107 H 0 0 0 0 0 0 -0.5975 2.9784 3.2360 H 0 0 0 0 0 0 0.8923 2.2967 2.6243 H 0 0 0 0 0 0 -2.1043 0.5345 1.6965 H 0 0 0 0 0 0 1.5524 2.1995 -1.3051 H 0 0 0 0 0 0 0.8008 3.4952 -0.3924 H 0 0 0 0 0 0 1.9419 2.4049 0.3942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 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 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01431814 > 3_S_22_4_2_21 > -4.00518 > 4.06183e-05 > 1 > 3_S_22_4_2_21 > 3_S_22_4_2_21 > ZINC01431814-723 $$$$ ZINC01431815 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0338 -1.2123 1.2737 C 0 0 0 0 0 0 -1.4353 -0.5287 0.0271 C 0 0 0 0 0 0 0.0604 -0.0870 0.1634 C 0 0 1 0 0 0 0.5993 -0.5544 -1.1018 N 0 0 0 0 0 0 -0.2449 -1.4385 -1.7502 C 0 0 0 0 0 0 -0.0283 -2.0898 -2.7696 O 0 0 0 0 0 0 -1.3761 -1.4695 -1.0380 O 0 0 0 0 0 0 1.9598 -0.2708 -1.5668 C 0 0 0 0 0 0 2.9602 -1.3609 -1.1471 C 0 0 0 0 0 0 4.3435 -1.0498 -1.6237 C 0 0 0 0 0 0 4.9495 -1.5514 -2.7470 C 0 0 0 0 0 0 6.2251 -1.0192 -2.8455 N 0 0 0 0 0 0 6.8644 -1.2423 -3.5942 H 0 0 0 0 0 0 6.4792 -0.1601 -1.7973 C 0 0 0 0 0 0 5.2933 -0.1635 -1.0056 C 0 0 0 0 0 0 5.2830 0.6512 0.1501 C 0 0 0 0 0 0 6.4019 1.4325 0.5007 C 0 0 0 0 0 0 7.5607 1.4148 -0.2996 C 0 0 0 0 0 0 7.6023 0.6139 -1.4571 C 0 0 0 0 0 0 6.3508 2.4155 1.9156 Cl 0 0 0 0 0 0 0.2808 1.4191 0.4126 C 0 0 0 0 0 0 0.6751 -0.7634 1.2460 O 0 0 0 0 0 0 -2.3808 0.5921 -0.4562 C 0 0 0 0 0 0 -2.0126 -0.5418 2.1332 H 0 0 0 0 0 0 -3.0696 -1.5067 1.1049 H 0 0 0 0 0 0 -1.4866 -2.1155 1.5441 H 0 0 0 0 0 0 1.9497 -0.1828 -2.6548 H 0 0 0 0 0 0 2.2932 0.6975 -1.1971 H 0 0 0 0 0 0 2.9691 -1.4610 -0.0616 H 0 0 0 0 0 0 2.6419 -2.3287 -1.5378 H 0 0 0 0 0 0 4.5676 -2.2458 -3.4843 H 0 0 0 0 0 0 4.4024 0.6746 0.7731 H 0 0 0 0 0 0 8.4133 2.0177 -0.0212 H 0 0 0 0 0 0 8.4880 0.5985 -2.0731 H 0 0 0 0 0 0 1.3294 1.6475 0.6039 H 0 0 0 0 0 0 -0.0342 2.0265 -0.4358 H 0 0 0 0 0 0 -0.2755 1.7524 1.2892 H 0 0 0 0 0 0 1.0478 -1.5719 0.9284 H 0 0 0 0 0 0 -2.0143 1.0676 -1.3664 H 0 0 0 0 0 0 -3.3733 0.1983 -0.6771 H 0 0 0 0 0 0 -2.5019 1.3664 0.3016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 7 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 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01431815 > 3_R_22_4_2_21 > -4.30185 > 9.30985e-05 > 1 > 3_R_22_4_2_21 > 3_R_22_4_2_21 > ZINC01431815-724 $$$$ ZINC01432572 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -0.3539 0.6647 -1.1706 C 0 0 0 0 0 0 0.2828 1.2572 -0.0625 C 0 0 0 0 0 0 1.5247 0.7643 0.3853 C 0 0 0 0 0 0 2.1346 -0.3265 -0.2737 C 0 0 0 0 0 0 1.4923 -0.9171 -1.3848 C 0 0 0 0 0 0 0.2496 -0.4223 -1.8335 C 0 0 0 0 0 0 2.1498 -2.0466 -2.0496 C 0 0 0 0 0 0 3.2708 -2.5137 -1.6060 N 0 0 0 0 0 0 3.8992 -1.9834 -0.4812 N 0 0 0 0 0 0 3.4659 -0.8663 0.1799 C 0 0 0 0 0 0 4.1001 -0.2774 1.0543 O 0 0 0 0 0 0 5.0831 -2.7733 -0.0840 C 0 0 0 0 0 0 5.3547 -2.8056 1.4012 C 0 0 0 0 0 0 4.6801 -3.6284 2.2052 N 0 0 0 0 0 0 5.2219 -3.4463 3.4478 N 0 0 0 0 0 0 6.1803 -2.5308 3.2986 C 0 0 0 0 0 0 6.3093 -2.0692 2.0252 N 0 0 0 0 0 0 7.2119 -1.1013 1.3765 C 0 0 1 0 0 0 6.6765 -0.7127 0.5113 H 0 0 0 0 0 0 7.6537 0.1475 2.1740 C 0 0 0 0 0 0 9.1837 0.1386 1.9759 C 0 0 2 0 0 0 9.7202 0.7604 2.6940 H 0 0 0 0 0 0 9.5150 0.4638 0.5058 C 0 0 0 0 0 0 9.1141 -0.8317 -0.2305 C 0 0 0 0 0 0 8.5553 -1.7080 0.9076 C 0 0 1 0 0 0 8.5097 -2.7690 0.6580 H 0 0 0 0 0 0 9.5156 -1.3483 2.0356 C 0 0 0 0 0 0 7.1772 -2.0472 4.7317 S 0 0 0 0 0 0 -1.3065 1.0444 -1.5112 H 0 0 0 0 0 0 -0.1807 2.0906 0.4464 H 0 0 0 0 0 0 2.0103 1.2219 1.2363 H 0 0 0 0 0 0 -0.2456 -0.8722 -2.6822 H 0 0 0 0 0 0 1.6847 -2.4961 -2.9276 H 0 0 0 0 0 0 4.9507 -3.8094 -0.4004 H 0 0 0 0 0 0 5.9556 -2.4190 -0.6296 H 0 0 0 0 0 0 7.2014 1.0566 1.7747 H 0 0 0 0 0 0 7.3892 0.1220 3.2258 H 0 0 0 0 0 0 10.5805 0.6623 0.3803 H 0 0 0 0 0 0 8.9701 1.3366 0.1430 H 0 0 0 0 0 0 9.9894 -1.2996 -0.6837 H 0 0 0 0 0 0 8.3882 -0.6542 -1.0250 H 0 0 0 0 0 0 9.2768 -1.8170 2.9868 H 0 0 0 0 0 0 10.5593 -1.5663 1.8006 H 0 0 0 0 0 0 6.4905 -2.8057 5.5901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 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 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 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 34 1 0 0 0 12 35 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 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01432572 > 18_S_17_25_20_19 > 21_R_20_27_23_22 > 25_S_18_27_24_26 > 73.6172 > 9.44325e-05 > 1 > 18_S_17_25_20_19 > 21_R_20_27_23_22 > 25_S_18_27_24_26 > 18_S_17_25_20_19 > 21_R_20_27_23_22 > 25_S_18_27_24_26 > ZINC01432572-725 $$$$ ZINC01436991 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5284 7.7397 1.4638 C 0 0 0 0 0 0 -0.6592 6.2445 1.2259 C 0 0 0 0 0 0 -1.9371 5.6856 1.0256 C 0 0 0 0 0 0 -2.0932 4.3063 0.7961 C 0 0 0 0 0 0 -0.9602 3.4570 0.7700 C 0 0 0 0 0 0 0.3163 4.0220 0.9794 C 0 0 0 0 0 0 0.4788 5.4072 1.1926 C 0 0 0 0 0 0 1.7020 5.9378 1.3657 N 0 0 0 0 0 0 3.1941 5.4748 0.6420 S 0 0 0 0 0 0 4.0260 6.6842 0.7031 O 0 0 0 0 0 0 3.5965 4.2239 1.3011 O 0 0 0 0 0 0 2.7491 5.1523 -1.0641 C 0 0 0 0 0 0 2.7156 3.8280 -1.5448 C 0 0 0 0 0 0 2.3318 3.5806 -2.8787 C 0 0 0 0 0 0 1.9873 4.6551 -3.7231 C 0 0 0 0 0 0 2.0284 5.9785 -3.2396 C 0 0 0 0 0 0 2.4105 6.2299 -1.9057 C 0 0 0 0 0 0 1.4319 4.2966 -5.6297 Br 0 0 0 0 0 0 -1.0747 1.9520 0.5266 C 0 0 0 0 0 0 -0.3048 1.5227 -0.7329 C 0 0 0 0 0 0 -0.6282 1.1503 1.7591 C 0 0 0 0 0 0 -3.3567 3.8295 0.6077 O 0 0 0 0 0 0 -0.0988 7.9321 2.4473 H 0 0 0 0 0 0 0.1119 8.1931 0.7066 H 0 0 0 0 0 0 -1.4986 8.2354 1.4205 H 0 0 0 0 0 0 -2.8145 6.3156 1.0454 H 0 0 0 0 0 0 1.1802 3.3750 0.9838 H 0 0 0 0 0 0 1.7260 6.8771 1.7241 H 0 0 0 0 0 0 2.9787 3.0122 -0.8872 H 0 0 0 0 0 0 2.2989 2.5692 -3.2565 H 0 0 0 0 0 0 1.7638 6.7966 -3.8935 H 0 0 0 0 0 0 2.4429 7.2382 -1.5194 H 0 0 0 0 0 0 -2.1179 1.6962 0.3496 H 0 0 0 0 0 0 -0.4523 0.4624 -0.9402 H 0 0 0 0 0 0 0.7673 1.6881 -0.6302 H 0 0 0 0 0 0 -0.6448 2.0786 -1.6076 H 0 0 0 0 0 0 0.4226 1.3205 1.9954 H 0 0 0 0 0 0 -1.2120 1.4278 2.6376 H 0 0 0 0 0 0 -0.7601 0.0795 1.6023 H 0 0 0 0 0 0 -3.3956 2.8923 0.5070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 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 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01436991 > -23.8874 > 6.06778e-05 > 1 > ZINC01436991-726 $$$$ ZINC01437599 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3393 -4.0690 -0.7075 C 0 0 0 0 0 0 1.1133 -4.7619 -0.6675 C 0 0 0 0 0 0 1.0471 -6.0366 -0.0762 C 0 0 0 0 0 0 2.2064 -6.6211 0.4685 C 0 0 0 0 0 0 3.4313 -5.9291 0.4301 C 0 0 0 0 0 0 3.5048 -4.6423 -0.1452 C 0 0 0 0 0 0 4.8058 -3.9468 -0.1738 C 0 0 0 0 0 0 5.0188 -2.7137 0.1369 N 0 0 0 0 0 0 4.0149 -1.9542 0.6475 N 0 0 0 0 0 0 4.1181 -0.6497 0.9405 C 0 0 0 0 0 0 5.1205 0.0278 0.7202 O 0 0 0 0 0 0 2.8666 -0.0258 1.4870 C 0 0 0 0 0 0 2.0083 -0.7425 2.3545 C 0 0 0 0 0 0 0.8462 -0.1335 2.8673 C 0 0 0 0 0 0 0.5340 1.1969 2.5315 C 0 0 0 0 0 0 1.3868 1.9199 1.6574 C 0 0 0 0 0 0 2.5532 1.3107 1.1579 C 0 0 0 0 0 0 1.1032 3.2157 1.2913 O 0 0 0 0 0 0 -0.2359 3.6214 1.5506 C 0 0 0 0 0 0 -0.6384 3.1883 2.9689 C 0 0 0 0 0 0 -0.6003 1.7684 3.0608 O 0 0 0 0 0 0 2.0997 -8.4553 1.3070 Br 0 0 0 0 0 0 -0.1373 -6.7093 -0.0338 O 0 0 0 0 0 0 2.3815 -3.1009 -1.1880 H 0 0 0 0 0 0 0.2252 -4.3205 -1.0973 H 0 0 0 0 0 0 4.3108 -6.3917 0.8542 H 0 0 0 0 0 0 5.6694 -4.5402 -0.4775 H 0 0 0 0 0 0 3.1372 -2.4220 0.8085 H 0 0 0 0 0 0 2.2395 -1.7554 2.6505 H 0 0 0 0 0 0 0.1965 -0.6801 3.5349 H 0 0 0 0 0 0 3.2089 1.8723 0.5070 H 0 0 0 0 0 0 -0.3020 4.7048 1.4505 H 0 0 0 0 0 0 -0.9055 3.1862 0.8072 H 0 0 0 0 0 0 0.0293 3.6262 3.7123 H 0 0 0 0 0 0 -1.6475 3.5303 3.1991 H 0 0 0 0 0 0 -0.0471 -7.5594 0.3771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01437599 > 21.559 > 7.82735e-05 > 1 > ZINC01437599-727 $$$$ ZINC01437610 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 10.1466 -4.4770 0.1936 C 0 0 0 0 0 0 8.7296 -4.9458 -0.0853 C 0 0 0 0 0 0 8.4942 -6.2918 -0.4278 C 0 0 0 0 0 0 7.1864 -6.7327 -0.6876 C 0 0 0 0 0 0 6.1095 -5.8331 -0.6066 C 0 0 0 0 0 0 6.3195 -4.4790 -0.2648 C 0 0 0 0 0 0 7.6493 -4.0369 -0.0025 C 0 0 0 0 0 0 7.9311 -2.7417 0.3326 O 0 0 0 0 0 0 5.1225 -3.6121 -0.2052 C 0 0 0 0 0 0 5.1730 -2.3657 0.1043 N 0 0 0 0 0 0 4.0100 -1.6718 0.1246 N 0 0 0 0 0 0 3.9258 -0.3630 0.4074 C 0 0 0 0 0 0 4.9045 0.3511 0.6194 O 0 0 0 0 0 0 2.5398 0.2117 0.3683 C 0 0 0 0 0 0 1.4257 -0.5294 0.8285 C 0 0 0 0 0 0 0.1357 0.0359 0.8002 C 0 0 0 0 0 0 -0.0556 1.3466 0.3252 C 0 0 0 0 0 0 1.0564 2.0937 -0.1434 C 0 0 0 0 0 0 2.3449 1.5287 -0.1009 C 0 0 0 0 0 0 0.9051 3.3708 -0.6327 O 0 0 0 0 0 0 -0.4350 3.7218 -0.9585 C 0 0 0 0 0 0 -1.3706 3.2913 0.1819 C 0 0 0 0 0 0 -1.3258 1.8757 0.3246 O 0 0 0 0 0 0 6.8489 -8.6613 -1.1784 Br 0 0 0 0 0 0 10.4228 -3.6828 -0.5006 H 0 0 0 0 0 0 10.2182 -4.0801 1.2068 H 0 0 0 0 0 0 10.8698 -5.2860 0.0920 H 0 0 0 0 0 0 9.3128 -6.9936 -0.4936 H 0 0 0 0 0 0 5.1156 -6.2022 -0.8121 H 0 0 0 0 0 0 7.1494 -2.1977 0.3621 H 0 0 0 0 0 0 4.1601 -4.0709 -0.4386 H 0 0 0 0 0 0 3.1691 -2.1788 -0.1017 H 0 0 0 0 0 0 1.5496 -1.5264 1.2254 H 0 0 0 0 0 0 -0.7124 -0.5285 1.1594 H 0 0 0 0 0 0 3.1909 2.1096 -0.4414 H 0 0 0 0 0 0 -0.4905 4.7999 -1.1096 H 0 0 0 0 0 0 -0.7242 3.2480 -1.8977 H 0 0 0 0 0 0 -1.0832 3.7680 1.1202 H 0 0 0 0 0 0 -2.3960 3.5924 -0.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01437610 > 15.9686 > 7.7787e-05 > 1 > ZINC01437610-728 $$$$ ZINC01442693 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2727 2.3780 0.2921 C 0 0 0 0 0 0 -0.2960 2.3313 1.5930 O 0 0 0 0 0 0 0.2110 1.4175 2.4963 C 0 0 0 0 0 0 1.2684 0.5209 2.2009 C 0 0 0 0 0 0 1.7302 -0.3822 3.1763 C 0 0 0 0 0 0 1.1441 -0.4009 4.4536 C 0 0 0 0 0 0 0.0941 0.4839 4.7589 C 0 0 0 0 0 0 -0.3766 1.3961 3.7823 C 0 0 0 0 0 0 -1.4295 2.3284 3.9910 N 0 0 0 0 0 0 -2.1851 2.5654 5.0739 C 0 0 0 0 0 0 -2.0802 1.9672 6.1442 O 0 0 0 0 0 0 -3.2354 3.6684 4.9087 C 0 0 0 0 0 0 -4.0054 3.8503 6.1428 N 0 0 0 0 0 0 -5.1738 3.2558 6.3855 C 0 0 0 0 0 0 -5.7477 2.4689 5.6322 O 0 0 0 0 0 0 -5.7687 3.6992 7.7235 C 0 0 1 0 0 0 -6.7230 4.1786 7.5038 H 0 0 0 0 0 0 -6.0079 2.4917 8.6693 C 0 0 0 0 0 0 -4.7609 2.0837 9.4271 C 0 0 0 0 0 0 -3.8717 2.9931 9.8476 C 0 0 0 0 0 0 -4.0716 4.4718 9.5849 C 0 0 0 0 0 0 -4.7373 4.7540 8.2113 C 0 0 1 0 0 0 -5.1910 5.7452 8.2282 H 0 0 0 0 0 0 -3.7094 4.7533 7.0780 C 0 0 0 0 0 0 -2.7544 5.5298 7.0477 O 0 0 0 0 0 0 1.7157 -1.5107 5.6437 Cl 0 0 0 0 0 0 0.1501 1.4289 -0.2315 H 0 0 0 0 0 0 1.3316 2.6378 0.3284 H 0 0 0 0 0 0 -0.2335 3.1444 -0.2948 H 0 0 0 0 0 0 1.7445 0.5039 1.2330 H 0 0 0 0 0 0 2.5363 -1.0636 2.9468 H 0 0 0 0 0 0 -0.3288 0.4382 5.7499 H 0 0 0 0 0 0 -1.6245 2.8951 3.1791 H 0 0 0 0 0 0 -2.7358 4.5971 4.6284 H 0 0 0 0 0 0 -3.8961 3.4099 4.0795 H 0 0 0 0 0 0 -6.3727 1.6305 8.1062 H 0 0 0 0 0 0 -6.7853 2.7294 9.3956 H 0 0 0 0 0 0 -4.6305 1.0356 9.6595 H 0 0 0 0 0 0 -3.0085 2.6943 10.4265 H 0 0 0 0 0 0 -3.1041 4.9731 9.6519 H 0 0 0 0 0 0 -4.6808 4.8816 10.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC01442693 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > -21.9474 > 6.63937e-05 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC01442693-729 $$$$ ZINC01447889 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.5613 0.0472 5.9353 C 0 0 0 0 0 0 -8.0321 0.6609 4.7443 O 0 0 0 0 0 0 -7.2058 0.6605 3.6414 C 0 0 0 0 0 0 -5.9116 0.0905 3.6167 C 0 0 0 0 0 0 -5.1406 0.1380 2.4418 C 0 0 0 0 0 0 -5.6451 0.7468 1.2714 C 0 0 0 0 0 0 -6.9318 1.3351 1.2848 C 0 0 0 0 0 0 -7.6994 1.2779 2.4758 C 0 0 0 0 0 0 -7.3689 1.9433 0.1257 O 0 0 0 0 0 0 -8.6606 2.5339 0.1171 C 0 0 0 0 0 0 -4.7923 0.8005 0.0055 C 0 0 1 0 0 0 -5.4474 0.8824 -0.8629 H 0 0 0 0 0 0 -3.8146 1.9693 0.0178 C 0 0 0 0 0 0 -2.5100 1.2410 -0.0307 C 0 0 0 0 0 0 -2.6352 -0.0369 -0.1066 N 0 0 0 0 0 0 -3.9448 -0.3730 -0.2029 N 0 0 1 0 0 0 -1.2106 1.9703 0.0255 C 0 0 0 0 0 0 -1.2317 3.3811 0.1225 C 0 0 0 0 0 0 -0.0234 4.0994 0.1801 C 0 0 0 0 0 0 1.2078 3.4207 0.1408 C 0 0 0 0 0 0 1.2352 2.0169 0.0420 C 0 0 0 0 0 0 0.0351 1.2820 -0.0173 C 0 0 0 0 0 0 0.1277 -0.0757 -0.1166 O 0 0 0 0 0 0 -0.0593 6.1128 0.3201 Br 0 0 0 0 0 0 -7.3570 -1.0135 5.7836 H 0 0 0 0 0 0 -6.6624 0.5395 6.3089 H 0 0 0 0 0 0 -8.3259 0.1279 6.7079 H 0 0 0 0 0 0 -5.4845 -0.3853 4.4861 H 0 0 0 0 0 0 -4.1480 -0.2887 2.4482 H 0 0 0 0 0 0 -8.6865 1.7095 2.5289 H 0 0 0 0 0 0 -8.8528 2.9634 -0.8660 H 0 0 0 0 0 0 -9.4389 1.7944 0.3106 H 0 0 0 0 0 0 -8.7358 3.3398 0.8485 H 0 0 0 0 0 0 -3.9080 2.5745 0.9205 H 0 0 0 0 0 0 -3.9430 2.6082 -0.8563 H 0 0 0 0 0 0 -4.2369 -1.2531 0.2125 H 0 0 0 0 0 0 -2.1546 3.9387 0.1543 H 0 0 0 0 0 0 2.1313 3.9788 0.1853 H 0 0 0 0 0 0 2.1826 1.4985 0.0100 H 0 0 0 0 0 0 -0.7490 -0.4501 -0.1696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 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 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC01447889 > 11_R_16_6_13_12 > 23.5696 > 6.63061e-05 > 1 > 11_R_16_6_13_12 > 16_S_15_11_36 > 11_R_16_6_13_12 > 16_S_15_11_36 > ZINC01447889-730 $$$$ ZINC01448366 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.5356 -2.4601 1.1908 C 0 0 0 0 0 0 7.0817 -2.5152 -0.2697 C 0 0 0 0 0 0 7.9551 -1.3121 -0.7049 C 0 0 1 0 0 0 8.1970 -1.5679 -2.2171 C 0 0 0 0 0 0 6.8439 -2.1584 -2.6857 C 0 0 0 0 0 0 6.0318 -2.1603 -1.3634 C 0 0 2 0 0 0 5.7719 -0.7772 -1.0667 O 0 0 0 0 0 0 6.9034 -0.1968 -0.6571 C 0 0 0 0 0 0 7.0825 0.9683 -0.3132 O 0 0 0 0 0 0 4.7367 -2.9936 -1.3989 C 0 0 0 0 0 0 4.7521 -4.1538 -1.8087 O 0 0 0 0 0 0 3.6288 -2.3688 -0.9767 N 0 0 0 0 0 0 2.3859 -2.9126 -0.9376 N 0 0 0 0 0 0 1.3880 -2.2017 -0.5319 C 0 0 0 0 0 0 1.4188 -0.7621 -0.1891 C 0 0 0 0 0 0 2.0384 0.1705 -1.0563 C 0 0 0 0 0 0 2.0741 1.5406 -0.7341 C 0 0 0 0 0 0 1.4750 1.9975 0.4536 C 0 0 0 0 0 0 0.8357 1.0835 1.3119 C 0 0 0 0 0 0 0.8000 -0.2896 0.9964 C 0 0 0 0 0 0 0.0029 -1.3612 2.0970 Cl 0 0 0 0 0 0 9.2220 -1.0281 0.1197 C 0 0 0 0 0 0 7.7648 -3.9041 -0.4208 C 0 0 0 0 0 0 5.8640 -3.2973 1.3856 H 0 0 0 0 0 0 7.3484 -2.5310 1.9140 H 0 0 0 0 0 0 5.9746 -1.5569 1.4307 H 0 0 0 0 0 0 9.0192 -2.2630 -2.3870 H 0 0 0 0 0 0 8.4418 -0.6482 -2.7521 H 0 0 0 0 0 0 6.9604 -3.1625 -3.0963 H 0 0 0 0 0 0 6.3672 -1.5437 -3.4504 H 0 0 0 0 0 0 3.7174 -1.4127 -0.6603 H 0 0 0 0 0 0 0.4291 -2.7088 -0.4173 H 0 0 0 0 0 0 2.4840 -0.1601 -1.9843 H 0 0 0 0 0 0 2.5571 2.2416 -1.4008 H 0 0 0 0 0 0 1.5001 3.0488 0.7038 H 0 0 0 0 0 0 0.3700 1.4353 2.2210 H 0 0 0 0 0 0 9.7659 -0.1739 -0.2849 H 0 0 0 0 0 0 8.9779 -0.7969 1.1569 H 0 0 0 0 0 0 9.8974 -1.8831 0.1176 H 0 0 0 0 0 0 8.1813 -4.1021 -1.4061 H 0 0 0 0 0 0 8.5799 -4.0174 0.2940 H 0 0 0 0 0 0 7.0538 -4.7080 -0.2253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01448366 > 3_R_8_2_4_22 > 6_S_7_10_2_5 > 68.0058 > 6.91922e-05 > 1 > 3_R_8_2_4_22 > 6_S_7_10_2_5 > 3_R_8_2_4_22 > 6_S_7_10_2_5 > ZINC01448366-731 $$$$ ZINC01453047 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2210 -3.1701 1.1363 C 0 0 0 0 0 0 -1.9351 -2.7668 -0.1452 C 0 0 0 0 0 0 -2.6430 -3.5784 -0.7351 O 0 0 0 0 0 0 -1.7373 -1.5096 -0.5635 N 0 0 0 0 0 0 -2.3050 -0.9786 -1.6722 N 0 0 0 0 0 0 -1.9826 0.2506 -1.9481 C 0 0 0 0 0 0 -1.2394 1.1854 -1.1796 N 0 0 0 0 0 0 -0.8224 2.2954 -1.8299 C 0 0 0 0 0 0 -0.1588 3.1950 -1.3125 O 0 0 0 0 0 0 -1.2819 2.4180 -3.2758 C 0 0 1 0 0 0 -0.4087 2.2644 -3.9101 H 0 0 0 0 0 0 -2.4144 1.0517 -3.5077 S 0 0 0 0 0 0 -1.9276 3.7871 -3.5742 C 0 0 0 0 0 0 -2.2387 3.9860 -5.0480 C 0 0 0 0 0 0 -1.2215 4.4017 -5.9335 C 0 0 0 0 0 0 -1.5058 4.5845 -7.3010 C 0 0 0 0 0 0 -2.8062 4.3536 -7.7886 C 0 0 0 0 0 0 -3.8236 3.9403 -6.9077 C 0 0 0 0 0 0 -3.5419 3.7579 -5.5396 C 0 0 0 0 0 0 -3.1521 4.5771 -9.4632 Cl 0 0 0 0 0 0 -1.1175 1.1323 0.2936 C 0 0 0 0 0 0 0.2391 0.6055 0.7388 C 0 0 0 0 0 0 1.0320 1.2281 1.6231 C 0 0 0 0 0 0 -0.1408 -3.1404 0.9964 H 0 0 0 0 0 0 -1.4917 -2.5016 1.9534 H 0 0 0 0 0 0 -1.5002 -4.1852 1.4202 H 0 0 0 0 0 0 -1.1466 -0.8855 -0.0339 H 0 0 0 0 0 0 -2.8387 3.9113 -2.9871 H 0 0 0 0 0 0 -1.2610 4.5925 -3.2606 H 0 0 0 0 0 0 -0.2201 4.5839 -5.5702 H 0 0 0 0 0 0 -0.7277 4.9029 -7.9792 H 0 0 0 0 0 0 -4.8202 3.7628 -7.2844 H 0 0 0 0 0 0 -4.3304 3.4367 -4.8740 H 0 0 0 0 0 0 -1.2526 2.1337 0.7096 H 0 0 0 0 0 0 -1.9260 0.5669 0.7569 H 0 0 0 0 0 0 0.5808 -0.3285 0.3151 H 0 0 0 0 0 0 1.9878 0.8113 1.9071 H 0 0 0 0 0 0 0.7436 2.1663 2.0761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 6 12 1 0 0 0 6 7 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 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01453047 > 10_S_12_8_13_11 > 8.31126 > 5.97718e-05 > 1 > 10_S_12_8_13_11 > 10_S_12_8_13_11 > ZINC01453047-732 $$$$ ZINC01459401 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2244 5.6071 -2.2848 C 0 0 0 0 0 0 -3.2395 6.1784 -1.2667 C 0 0 2 0 0 0 -3.3652 7.7202 -1.4324 C 0 0 0 0 0 0 -2.1154 8.4847 -0.9698 C 0 0 0 0 0 0 -1.7305 8.1071 0.4650 C 0 0 0 0 0 0 -1.5530 6.5981 0.5981 C 0 0 0 0 0 0 -0.3442 6.1273 0.9896 C 0 0 0 0 0 0 0.1247 4.7486 1.1383 C 0 0 0 0 0 0 0.0926 4.1209 2.4009 C 0 0 0 0 0 0 0.5878 2.8110 2.5541 C 0 0 0 0 0 0 1.1424 2.1341 1.4513 C 0 0 0 0 0 0 1.2102 2.7710 0.1976 C 0 0 0 0 0 0 0.7137 4.0804 0.0441 C 0 0 0 0 0 0 1.7476 0.5305 1.6370 Cl 0 0 0 0 0 0 -2.8290 5.8048 0.2093 C 0 0 2 0 0 0 -2.7631 4.2675 0.4957 C 0 0 0 0 0 0 -3.9814 3.5064 0.2447 N 0 0 0 0 0 0 -4.2883 2.6735 -0.7516 C 0 0 0 0 0 0 -5.4935 2.1309 -0.6471 N 0 0 0 0 0 0 -5.9088 2.7145 0.5163 C 0 0 0 0 0 0 -5.0366 3.5406 1.0958 N 0 0 0 0 0 0 -3.8767 6.2833 1.0318 O 0 0 0 0 0 0 -4.5095 5.5609 -1.5083 O 0 0 0 0 0 0 -5.1897 5.8083 -2.7340 C 0 0 0 0 0 0 -1.2028 5.8962 -2.0406 H 0 0 0 0 0 0 -2.2568 4.5192 -2.3166 H 0 0 0 0 0 0 -2.4151 5.9672 -3.2950 H 0 0 0 0 0 0 -4.2228 8.0747 -0.8587 H 0 0 0 0 0 0 -3.5669 7.9866 -2.4694 H 0 0 0 0 0 0 -2.2973 9.5581 -1.0318 H 0 0 0 0 0 0 -1.2815 8.2777 -1.6411 H 0 0 0 0 0 0 -2.5030 8.4388 1.1603 H 0 0 0 0 0 0 -0.8235 8.6392 0.7526 H 0 0 0 0 0 0 0.4209 6.8575 1.2093 H 0 0 0 0 0 0 -0.3262 4.6384 3.2526 H 0 0 0 0 0 0 0.5466 2.3257 3.5183 H 0 0 0 0 0 0 1.6504 2.2550 -0.6431 H 0 0 0 0 0 0 0.7810 4.5683 -0.9175 H 0 0 0 0 0 0 -1.9814 3.8046 -0.1018 H 0 0 0 0 0 0 -2.5025 4.1005 1.5404 H 0 0 0 0 0 0 -3.6175 2.4612 -1.5711 H 0 0 0 0 0 0 -6.8782 2.5204 0.9525 H 0 0 0 0 0 0 -4.6171 5.7083 0.8671 H 0 0 0 0 0 0 -4.5999 5.5265 -3.6052 H 0 0 0 0 0 0 -6.0983 5.2065 -2.7538 H 0 0 0 0 0 0 -5.4963 6.8494 -2.8316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC01459401 > 2_S_23_15_3_1 > 15_S_22_2_16_6 > 26.4801 > 6.56992e-05 > 1 > 2_S_23_15_3_1 > 15_S_22_2_16_6 > 2_S_23_15_3_1 > 15_S_22_2_16_6 > ZINC01459401-733 $$$$ ZINC01472283 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.7047 0.7899 -5.7648 C 0 0 0 0 0 0 -6.3399 0.8666 -4.2965 C 0 0 0 0 0 0 -5.6428 -0.1979 -3.6856 C 0 0 0 0 0 0 -5.3071 -0.1295 -2.3187 C 0 0 0 0 0 0 -5.6759 1.0027 -1.5658 C 0 0 0 0 0 0 -6.3703 2.0697 -2.1699 C 0 0 0 0 0 0 -6.7044 1.9991 -3.5369 C 0 0 0 0 0 0 -5.2099 1.1077 0.1591 S 0 0 0 0 0 0 -5.0697 -0.2598 0.6880 O 0 0 0 0 0 0 -6.0987 2.0719 0.8275 O 0 0 0 0 0 0 -3.5867 1.8172 0.0928 C 0 0 0 0 0 0 -3.2944 3.1530 -0.0598 C 0 0 0 0 0 0 -1.5839 3.4584 -0.1349 S 0 0 0 0 0 0 -1.3250 1.7229 -0.0004 C 0 0 0 0 0 0 -2.4402 1.0069 0.0828 N 0 0 0 0 0 0 -0.0655 1.1518 -0.0011 N 0 0 0 0 0 0 1.2750 1.7049 -0.0628 C 0 0 0 0 0 0 1.6767 2.3151 1.2863 C 0 0 0 0 0 0 2.2750 0.6348 -0.5148 C 0 0 0 0 0 0 -4.3485 4.5061 -0.2088 Cl 0 0 0 0 0 0 -7.6847 0.3275 -5.8854 H 0 0 0 0 0 0 -6.7372 1.7841 -6.2117 H 0 0 0 0 0 0 -5.9754 0.1976 -6.3184 H 0 0 0 0 0 0 -5.3644 -1.0700 -4.2603 H 0 0 0 0 0 0 -4.7717 -0.9387 -1.8417 H 0 0 0 0 0 0 -6.6453 2.9341 -1.5815 H 0 0 0 0 0 0 -7.2421 2.8161 -3.9972 H 0 0 0 0 0 0 -0.0978 0.1462 0.0908 H 0 0 0 0 0 0 1.2689 2.4999 -0.8107 H 0 0 0 0 0 0 2.6745 2.7523 1.2365 H 0 0 0 0 0 0 0.9914 3.1081 1.5866 H 0 0 0 0 0 0 1.6839 1.5656 2.0785 H 0 0 0 0 0 0 2.0053 0.2274 -1.4900 H 0 0 0 0 0 0 3.2783 1.0528 -0.6057 H 0 0 0 0 0 0 2.3276 -0.1935 0.1929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01472283 > 10.6109 > 0.00011093 > 1 > ZINC01472283-734 $$$$ ZINC01475369 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.9257 1.5592 0.5121 C 0 0 0 0 0 0 -1.0812 2.9589 0.4718 C 0 0 0 0 0 0 -0.0778 3.7762 -0.0987 C 0 0 0 0 0 0 1.0812 3.1672 -0.6271 C 0 0 0 0 0 0 1.2379 1.7692 -0.5872 C 0 0 0 0 0 0 0.2342 0.9625 -0.0172 C 0 0 0 0 0 0 2.3673 1.2078 -1.1039 O 0 0 0 0 0 0 -0.2182 5.2458 -0.1518 C 0 0 0 0 0 0 -1.2111 5.8940 0.3028 N 0 0 0 0 0 0 -1.2249 7.2846 0.1851 N 0 0 0 0 0 0 -1.2892 8.1987 1.1762 C 0 0 0 0 0 0 -1.2780 9.4586 0.7291 N 0 0 0 0 0 0 -1.2361 9.3680 -0.6466 N 0 0 0 0 0 0 -1.2195 8.0634 -0.9209 C 0 0 0 0 0 0 -1.2054 7.4180 -2.6142 S 0 0 0 0 0 0 -1.3341 7.8365 2.6361 C 0 0 0 0 0 0 -2.5953 8.3899 3.3297 C 0 0 0 0 0 0 -2.6376 8.0067 4.8191 C 0 0 0 0 0 0 -1.3619 8.4603 5.5470 C 0 0 0 0 0 0 -0.1030 7.8992 4.8662 C 0 0 0 0 0 0 -0.0575 8.2821 3.3768 C 0 0 0 0 0 0 -1.6985 0.9435 0.9493 H 0 0 0 0 0 0 -1.9779 3.4041 0.8806 H 0 0 0 0 0 0 1.8616 3.7703 -1.0693 H 0 0 0 0 0 0 0.3412 -0.1118 0.0197 H 0 0 0 0 0 0 2.3895 0.2650 -1.0458 H 0 0 0 0 0 0 0.6136 5.7810 -0.6205 H 0 0 0 0 0 0 -1.3120 8.6228 -3.1807 H 0 0 0 0 0 0 -1.3855 6.7506 2.7130 H 0 0 0 0 0 0 -2.6199 9.4765 3.2325 H 0 0 0 0 0 0 -3.4880 8.0175 2.8256 H 0 0 0 0 0 0 -2.7514 6.9261 4.9169 H 0 0 0 0 0 0 -3.5138 8.4523 5.2917 H 0 0 0 0 0 0 -1.3949 8.1426 6.5899 H 0 0 0 0 0 0 -1.3161 9.5505 5.5595 H 0 0 0 0 0 0 -0.0851 6.8131 4.9667 H 0 0 0 0 0 0 0.7894 8.2699 5.3719 H 0 0 0 0 0 0 0.8187 7.8347 2.9063 H 0 0 0 0 0 0 0.0615 9.3627 3.2812 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 1 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 14 15 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01475369 > 20.8432 > 6.2972e-05 > 1 > ZINC01475369-735 $$$$ ZINC01476114 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1326 1.3552 -1.1488 C 0 0 0 0 0 0 -0.1220 1.0374 -0.0458 C 0 0 0 0 0 0 -0.6633 1.4807 1.1892 O 0 0 0 0 0 0 0.0106 1.1667 2.3511 C 0 0 0 0 0 0 1.3248 0.6373 2.3819 C 0 0 0 0 0 0 1.9603 0.3572 3.6118 C 0 0 0 0 0 0 1.2846 0.6147 4.8225 C 0 0 0 0 0 0 -0.0193 1.1436 4.8010 C 0 0 0 0 0 0 -0.6614 1.4029 3.5728 C 0 0 0 0 0 0 -1.9246 1.9392 3.5708 O 0 0 0 0 0 0 -2.9811 1.1355 3.3512 C 0 0 0 0 0 0 -2.9280 -0.0902 3.2515 O 0 0 0 0 0 0 -4.1075 1.9394 3.2756 N 0 0 0 0 0 0 -5.4560 1.5635 3.0310 C 0 0 0 0 0 0 -6.3697 2.6001 2.7423 C 0 0 0 0 0 0 -7.7263 2.3117 2.4970 C 0 0 0 0 0 0 -8.1832 0.9813 2.5440 C 0 0 0 0 0 0 -7.2833 -0.0595 2.8388 C 0 0 0 0 0 0 -5.9260 0.2276 3.0836 C 0 0 0 0 0 0 -7.8480 -1.6882 2.9044 Cl 0 0 0 0 0 0 3.3324 -0.2001 3.6370 C 0 0 0 0 0 0 3.9997 -0.4330 2.6303 O 0 0 0 0 0 0 -2.0808 0.8498 -0.9635 H 0 0 0 0 0 0 -1.3283 2.4261 -1.2023 H 0 0 0 0 0 0 -0.7639 1.0311 -2.1219 H 0 0 0 0 0 0 0.0655 -0.0374 -0.0193 H 0 0 0 0 0 0 0.8208 1.5460 -0.2523 H 0 0 0 0 0 0 1.8677 0.4428 1.4688 H 0 0 0 0 0 0 1.7587 0.4099 5.7722 H 0 0 0 0 0 0 -0.5361 1.3415 5.7287 H 0 0 0 0 0 0 -3.9027 2.9228 3.3447 H 0 0 0 0 0 0 -6.0370 3.6273 2.7013 H 0 0 0 0 0 0 -8.4170 3.1114 2.2728 H 0 0 0 0 0 0 -9.2230 0.7560 2.3568 H 0 0 0 0 0 0 -5.2706 -0.5978 3.3146 H 0 0 0 0 0 0 3.7212 -0.3934 4.6371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M END > ZINC01476114 > 8.30327 > 0.000118033 > 1 > ZINC01476114-736 $$$$ ZINC01479134 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5879 4.1131 0.2192 C 0 0 0 0 0 0 -1.5390 3.0960 -0.0795 C 0 0 0 0 0 0 -1.6035 2.0510 -0.9647 C 0 0 0 0 0 0 -0.4092 1.2721 -0.9991 C 0 0 0 0 0 0 0.5645 1.7389 -0.1541 C 0 0 0 0 0 0 0.0002 3.1332 0.7387 S 0 0 0 0 0 0 1.8870 1.1579 0.0624 C 0 0 0 0 0 0 3.0103 1.7349 0.2314 N 0 0 0 0 0 0 3.1462 3.1215 0.1253 N 0 0 0 0 0 0 3.3515 4.0272 1.1103 C 0 0 0 0 0 0 3.4058 5.2794 0.6365 N 0 0 0 0 0 0 3.2548 5.1879 -0.7312 N 0 0 0 0 0 0 3.1118 3.8888 -0.9841 C 0 0 0 0 0 0 2.8895 3.2249 -2.6550 S 0 0 0 0 0 0 3.4640 3.7289 2.5396 C 0 0 0 0 0 0 4.1935 2.6139 3.0017 C 0 0 0 0 0 0 4.2778 2.3351 4.3798 C 0 0 0 0 0 0 3.6379 3.1650 5.3313 C 0 0 0 0 0 0 2.9130 4.2852 4.8588 C 0 0 0 0 0 0 2.8276 4.5637 3.4808 C 0 0 0 0 0 0 3.7181 2.8947 6.6606 N 0 0 0 0 0 0 3.3598 3.8684 7.6894 C 0 0 0 0 0 0 4.1810 1.6111 7.1829 C 0 0 0 0 0 0 -2.1961 5.1220 0.0865 H 0 0 0 0 0 0 -3.4496 3.9987 -0.4387 H 0 0 0 0 0 0 -2.9347 4.0197 1.2486 H 0 0 0 0 0 0 -2.4587 1.8187 -1.5833 H 0 0 0 0 0 0 -0.3044 0.4117 -1.6441 H 0 0 0 0 0 0 1.8850 0.0648 0.0668 H 0 0 0 0 0 0 2.9885 4.4165 -3.2496 H 0 0 0 0 0 0 4.6986 1.9691 2.2979 H 0 0 0 0 0 0 4.8546 1.4776 4.6895 H 0 0 0 0 0 0 2.4017 4.9454 5.5420 H 0 0 0 0 0 0 2.2671 5.4231 3.1419 H 0 0 0 0 0 0 3.7532 4.8555 7.4424 H 0 0 0 0 0 0 2.2757 3.9430 7.7829 H 0 0 0 0 0 0 3.7642 3.6008 8.6663 H 0 0 0 0 0 0 5.2675 1.5418 7.1159 H 0 0 0 0 0 0 3.8984 1.4675 8.2265 H 0 0 0 0 0 0 3.7471 0.7838 6.6195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01479134 > 27.424 > 0.000132435 > 1 > ZINC01479134-737 $$$$ ZINC01496341 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.5556 12.2395 -1.2783 C 0 0 0 0 0 0 -4.3293 11.6939 0.1463 C 0 0 0 0 0 0 -5.6654 11.7255 0.9087 C 0 0 0 0 0 0 -3.3034 12.5627 0.9017 C 0 0 0 0 0 0 -3.8907 10.2957 0.1026 N 0 0 0 0 0 0 -2.7924 9.7731 -0.4675 C 0 0 0 0 0 0 -1.9291 10.4353 -1.0391 O 0 0 0 0 0 0 -2.6363 8.2913 -0.2929 C 0 0 0 0 0 0 -3.7578 7.4288 -0.3157 C 0 0 0 0 0 0 -3.5876 6.0385 -0.1639 C 0 0 0 0 0 0 -2.2979 5.5007 0.0072 C 0 0 0 0 0 0 -1.1732 6.3507 0.0266 C 0 0 0 0 0 0 -1.3457 7.7405 -0.1417 C 0 0 0 0 0 0 0.0884 5.8194 0.1627 O 0 0 0 0 0 0 0.6558 5.7878 1.3932 C 0 0 0 0 0 0 1.9080 5.3506 1.3998 N 0 0 0 0 0 0 2.5291 5.2896 2.5885 C 0 0 0 0 0 0 1.8913 5.6627 3.7785 C 0 0 0 0 0 0 0.5679 6.1030 3.6514 C 0 0 0 0 0 0 -0.0498 6.1621 2.4612 N 0 0 0 0 0 0 2.6865 5.5834 5.3080 Cl 0 0 0 0 0 0 -5.2575 11.6211 -1.8387 H 0 0 0 0 0 0 -4.9583 13.2527 -1.2544 H 0 0 0 0 0 0 -3.6276 12.2812 -1.8500 H 0 0 0 0 0 0 -5.5569 11.3488 1.9268 H 0 0 0 0 0 0 -6.0547 12.7420 0.9811 H 0 0 0 0 0 0 -6.4270 11.1233 0.4113 H 0 0 0 0 0 0 -2.3478 12.6111 0.3781 H 0 0 0 0 0 0 -3.6574 13.5884 1.0102 H 0 0 0 0 0 0 -3.1086 12.1755 1.9023 H 0 0 0 0 0 0 -4.4687 9.6279 0.5863 H 0 0 0 0 0 0 -4.7527 7.8224 -0.4659 H 0 0 0 0 0 0 -4.4452 5.3818 -0.1857 H 0 0 0 0 0 0 -2.1684 4.4343 0.1199 H 0 0 0 0 0 0 -0.4824 8.3914 -0.1466 H 0 0 0 0 0 0 3.5496 4.9359 2.5894 H 0 0 0 0 0 0 -0.0040 6.4097 4.5147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 M END > ZINC01496341 > -73.3676 > 7.16603e-05 > 1 > ZINC01496341-738 $$$$ ZINC01498344 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 12.3877 -3.6361 -0.1184 C 0 0 0 0 0 0 11.7766 -2.3088 -0.1197 N 0 0 0 0 0 0 12.7363 -1.2068 -0.1007 C 0 0 0 0 0 0 10.4324 -2.1138 -0.1358 C 0 0 0 0 0 0 9.5483 -3.1692 -0.4628 C 0 0 0 0 0 0 8.1541 -2.9686 -0.4809 C 0 0 0 0 0 0 7.6073 -1.7066 -0.1710 C 0 0 0 0 0 0 8.4824 -0.6477 0.1567 C 0 0 0 0 0 0 9.8760 -0.8500 0.1732 C 0 0 0 0 0 0 6.1471 -1.5256 -0.1968 C 0 0 0 0 0 0 5.5928 -0.4000 0.0826 N 0 0 0 0 0 0 4.2400 -0.3359 0.0310 N 0 0 0 0 0 0 3.5324 0.7886 0.2293 C 0 0 0 0 0 0 4.0493 1.8901 0.4055 O 0 0 0 0 0 0 2.0640 0.6236 0.1694 C 0 0 0 0 0 0 1.1541 1.4993 -0.3467 C 0 0 0 0 0 0 -0.1043 0.8620 -0.1589 C 0 0 0 0 0 0 0.0255 -0.3223 0.4390 N 0 0 0 0 0 0 1.3571 -0.4594 0.6437 N 0 0 0 0 0 0 1.7445 -1.2442 1.1493 H 0 0 0 0 0 0 1.4872 3.3994 -1.2801 I 0 0 0 0 0 0 12.3544 -4.0724 -1.1175 H 0 0 0 0 0 0 13.4303 -3.6066 0.2008 H 0 0 0 0 0 0 11.8648 -4.3037 0.5677 H 0 0 0 0 0 0 12.8004 -0.7737 0.8984 H 0 0 0 0 0 0 13.7367 -1.5289 -0.3923 H 0 0 0 0 0 0 12.4400 -0.4218 -0.7980 H 0 0 0 0 0 0 9.9248 -4.1481 -0.7164 H 0 0 0 0 0 0 7.5099 -3.7962 -0.7386 H 0 0 0 0 0 0 8.0922 0.3308 0.3997 H 0 0 0 0 0 0 10.5056 -0.0147 0.4383 H 0 0 0 0 0 0 5.5351 -2.3881 -0.4657 H 0 0 0 0 0 0 3.7618 -1.1877 -0.2134 H 0 0 0 0 0 0 -1.0889 1.2126 -0.4334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC01498344 > 33.8646 > 6.2712e-05 > 1 > ZINC01498344-739 $$$$ ZINC01498344 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 12.3799 -3.6449 0.0947 C 0 0 0 0 0 0 11.7800 -2.3291 -0.1138 N 0 0 0 0 0 0 12.7478 -1.2537 -0.3196 C 0 0 0 0 0 0 10.4374 -2.1205 -0.1127 C 0 0 0 0 0 0 9.5331 -3.2039 -0.2180 C 0 0 0 0 0 0 8.1408 -2.9893 -0.2181 C 0 0 0 0 0 0 7.6163 -1.6851 -0.1118 C 0 0 0 0 0 0 8.5116 -0.5982 -0.0055 C 0 0 0 0 0 0 9.9033 -0.8145 -0.0067 C 0 0 0 0 0 0 6.1577 -1.4906 -0.1142 C 0 0 0 0 0 0 5.6223 -0.3261 -0.0213 N 0 0 0 0 0 0 4.2676 -0.2655 -0.0339 N 0 0 0 0 0 0 3.5423 0.8577 0.0525 C 0 0 0 0 0 0 4.0266 1.9845 0.1550 O 0 0 0 0 0 0 2.0589 0.5905 0.0102 C 0 0 0 0 0 0 1.0613 1.6136 0.0844 C 0 0 0 0 0 0 -0.1398 0.9726 0.0139 C 0 0 0 0 0 0 0.1596 -0.3671 -0.0965 N 0 0 0 0 0 0 1.4895 -0.6146 -0.1001 N 0 0 0 0 0 0 -0.5245 -1.1104 -0.1689 H 0 0 0 0 0 0 1.2884 3.7383 0.2686 I 0 0 0 0 0 0 12.3021 -4.2475 -0.8110 H 0 0 0 0 0 0 13.4348 -3.5762 0.3633 H 0 0 0 0 0 0 11.8798 -4.1751 0.9064 H 0 0 0 0 0 0 12.8528 -0.6562 0.5869 H 0 0 0 0 0 0 13.7341 -1.6350 -0.5871 H 0 0 0 0 0 0 12.4310 -0.5965 -1.1306 H 0 0 0 0 0 0 9.8913 -4.2173 -0.3115 H 0 0 0 0 0 0 7.4794 -3.8390 -0.3031 H 0 0 0 0 0 0 8.1376 0.4125 0.0798 H 0 0 0 0 0 0 10.5487 0.0451 0.0863 H 0 0 0 0 0 0 5.5282 -2.3782 -0.1987 H 0 0 0 0 0 0 3.7497 -1.1299 -0.1146 H 0 0 0 0 0 0 -1.1518 1.3506 0.0328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 M END > ZINC01498344 > 41.5288 > 0.000100624 > 1 > ZINC01498344-740 $$$$ ZINC01507292 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3074 5.3954 5.9423 C 0 0 0 0 0 0 1.8481 4.8270 4.7720 C 0 0 0 0 0 0 2.1115 3.4415 4.7167 C 0 0 0 0 0 0 1.8281 2.6170 5.8302 C 0 0 0 0 0 0 1.2993 3.1992 7.0030 C 0 0 0 0 0 0 1.0376 4.5808 7.0584 C 0 0 0 0 0 0 0.3808 5.2749 8.4922 Cl 0 0 0 0 0 0 2.0572 1.1705 5.7952 N 0 3 0 0 0 0 2.7668 0.6941 6.6723 O 0 0 0 0 0 0 1.4419 0.5151 4.9601 O 0 5 0 0 0 0 2.8604 2.7733 3.2266 S 0 0 0 0 0 0 3.9043 1.8212 3.6243 O 0 0 0 0 0 0 3.1638 3.8853 2.3150 O 0 0 0 0 0 0 1.5984 1.8697 2.5042 N 0 0 2 0 0 0 0.4522 2.5628 1.9187 C 0 0 0 0 0 0 -0.6077 1.5457 1.4593 C 0 0 2 0 0 0 -0.8887 0.9275 2.3143 H 0 0 0 0 0 0 -0.1361 0.6422 0.2773 C 0 0 0 0 0 0 -1.2323 0.8576 -0.7915 C 0 0 2 0 0 0 -0.9864 0.5463 -1.8075 H 0 0 0 0 0 0 -1.4803 2.3565 -0.6023 C 0 0 0 0 0 0 -1.8828 2.2035 0.8707 C 0 0 1 0 0 0 -2.2357 3.1120 1.3600 H 0 0 0 0 0 0 -2.9272 1.1140 0.7373 C 0 0 0 0 0 0 -2.5341 0.3062 -0.2497 C 0 0 0 0 0 0 1.1084 6.4569 5.9885 H 0 0 0 0 0 0 2.0737 5.4526 3.9199 H 0 0 0 0 0 0 1.0884 2.5765 7.8607 H 0 0 0 0 0 0 1.3722 1.0393 3.0570 H 0 0 0 0 0 0 0.7984 3.1840 1.0912 H 0 0 0 0 0 0 0.0223 3.2360 2.6606 H 0 0 0 0 0 0 -0.0467 -0.4046 0.5703 H 0 0 0 0 0 0 0.8369 0.9590 -0.1027 H 0 0 0 0 0 0 -0.5963 2.9745 -0.7688 H 0 0 0 0 0 0 -2.2908 2.7354 -1.2287 H 0 0 0 0 0 0 -3.7988 1.0124 1.3677 H 0 0 0 0 0 0 -3.0158 -0.5950 -0.6013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 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 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01507292 > 16_R_15_22_18_17 > 19_S_25_18_21_20 > 22_S_16_24_21_23 > 14.0353 > 8.03158e-05 > 1 > 14_S_11_15_29 > 16_R_15_22_18_17 > 19_S_25_18_21_20 > 22_S_16_24_21_23 > 14_S_11_15_29 > 16_R_15_22_18_17 > 19_S_25_18_21_20 > 22_S_16_24_21_23 > ZINC01507292-741 $$$$ ZINC01508589 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.8500 -7.3856 0.2541 C 0 0 0 0 0 0 6.5501 -6.2303 -0.1841 O 0 0 0 0 0 0 5.9486 -5.0017 -0.0181 C 0 0 0 0 0 0 4.6550 -4.8157 0.5218 C 0 0 0 0 0 0 4.1229 -3.5199 0.6493 C 0 0 0 0 0 0 4.8650 -2.3880 0.2440 C 0 0 0 0 0 0 6.1652 -2.5581 -0.2968 C 0 0 0 0 0 0 6.6860 -3.8719 -0.4216 C 0 0 0 0 0 0 6.8559 -1.4384 -0.7152 O 0 0 0 0 0 0 8.2349 -1.5685 -1.0278 C 0 0 0 0 0 0 4.2638 -1.0215 0.4209 C 0 0 0 0 0 0 4.8566 -0.1427 1.0439 O 0 0 0 0 0 0 3.0673 -0.8872 -0.1751 N 0 0 0 0 0 0 2.1928 0.2256 -0.1965 C 0 0 0 0 0 0 2.2392 1.2161 0.7042 N 0 0 0 0 0 0 1.2513 2.1524 0.4299 C 0 0 0 0 0 0 0.9991 3.3448 1.1408 C 0 0 0 0 0 0 -0.0453 4.2128 0.7617 C 0 0 0 0 0 0 -0.8607 3.8966 -0.3411 C 0 0 0 0 0 0 -0.6342 2.7144 -1.0675 C 0 0 0 0 0 0 0.4114 1.8528 -0.6844 C 0 0 0 0 0 0 0.9089 0.3235 -1.4058 S 0 0 0 0 0 0 -1.8630 4.7283 -0.7034 F 0 0 0 0 0 0 5.6417 -7.3439 1.3241 H 0 0 0 0 0 0 4.9152 -7.5164 -0.2924 H 0 0 0 0 0 0 6.4635 -8.2680 0.0724 H 0 0 0 0 0 0 4.0537 -5.6491 0.8516 H 0 0 0 0 0 0 3.1417 -3.3958 1.0846 H 0 0 0 0 0 0 7.6654 -4.0477 -0.8380 H 0 0 0 0 0 0 8.6551 -0.5796 -1.2105 H 0 0 0 0 0 0 8.7924 -2.0158 -0.2036 H 0 0 0 0 0 0 8.3838 -2.1610 -1.9312 H 0 0 0 0 0 0 2.7891 -1.6762 -0.7336 H 0 0 0 0 0 0 1.6270 3.5842 1.9853 H 0 0 0 0 0 0 -0.2255 5.1235 1.3144 H 0 0 0 0 0 0 -1.2615 2.4761 -1.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC01508589 > 10.817 > 9.75842e-05 > 1 > ZINC01508589-742 $$$$ ZINC01513702 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.0584 -3.5592 -3.9087 C 0 0 0 0 0 0 -3.7728 -2.7600 -3.9652 C 0 0 0 0 0 0 -3.8169 -1.3626 -4.1596 C 0 0 0 0 0 0 -2.6208 -0.6194 -4.2120 C 0 0 0 0 0 0 -1.3839 -1.2773 -4.0691 C 0 0 0 0 0 0 -1.3327 -2.6725 -3.8863 C 0 0 0 0 0 0 -2.5293 -3.4143 -3.8327 C 0 0 0 0 0 0 0.1372 -0.3266 -4.0922 S 0 0 0 0 0 0 -0.1083 0.9696 -4.7401 O 0 0 0 0 0 0 1.2591 -1.1867 -4.4940 O 0 0 0 0 0 0 0.4074 0.0730 -2.4356 N 0 0 0 0 0 0 -0.0298 -0.6119 -1.3633 C 0 0 0 0 0 0 -1.1239 -0.0966 -0.6244 C 0 0 0 0 0 0 -1.6347 -0.8221 0.4702 C 0 0 0 0 0 0 -1.0600 -2.0506 0.8333 C 0 0 0 0 0 0 0.0449 -2.5542 0.1232 C 0 0 0 0 0 0 0.5821 -1.8311 -0.9664 C 0 0 0 0 0 0 1.8196 -2.3655 -1.6759 C 0 0 0 0 0 0 0.8274 -4.3297 0.6995 Br 0 0 0 0 0 0 -1.5676 -2.7568 1.8833 O 0 0 0 0 0 0 -1.7709 1.2288 -0.9953 C 0 0 0 0 0 0 -5.3243 -3.9156 -4.9042 H 0 0 0 0 0 0 -4.9513 -4.4231 -3.2519 H 0 0 0 0 0 0 -5.8808 -2.9513 -3.5304 H 0 0 0 0 0 0 -4.7654 -0.8564 -4.2701 H 0 0 0 0 0 0 -2.6441 0.4502 -4.3612 H 0 0 0 0 0 0 -0.3763 -3.1632 -3.7865 H 0 0 0 0 0 0 -2.4873 -4.4850 -3.6904 H 0 0 0 0 0 0 0.3249 1.0710 -2.3361 H 0 0 0 0 0 0 -2.4752 -0.4459 1.0351 H 0 0 0 0 0 0 1.5426 -3.0945 -2.4361 H 0 0 0 0 0 0 2.3895 -1.5697 -2.1550 H 0 0 0 0 0 0 2.4995 -2.8467 -0.9741 H 0 0 0 0 0 0 -1.0801 -3.5576 2.0254 H 0 0 0 0 0 0 -1.0649 2.0480 -0.8565 H 0 0 0 0 0 0 -2.0973 1.2259 -2.0349 H 0 0 0 0 0 0 -2.6445 1.4327 -0.3756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 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 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01513702 > -16.4111 > 9.14872e-05 > 1 > ZINC01513702-743 $$$$ ZINC01545897 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1520 2.0360 -0.1140 C 0 0 0 0 0 0 -0.5146 2.1441 1.2193 C 0 0 0 0 0 0 -1.8123 2.4071 1.3504 N 0 0 0 0 0 0 -2.0429 2.4269 2.7201 C 0 0 0 0 0 0 -0.8646 2.1742 3.3772 C 0 0 0 0 0 0 0.1146 1.9926 2.4060 N 0 0 0 0 0 0 1.4719 1.7107 2.6899 C 0 0 0 0 0 0 2.4225 1.4720 1.7850 N 0 0 0 0 0 0 3.6007 1.2485 2.4839 C 0 0 0 0 0 0 3.2949 1.3422 3.8198 C 0 0 0 0 0 0 1.9688 1.6470 3.9563 O 0 0 0 0 0 0 4.0808 1.1728 5.0803 C 0 0 0 0 0 0 3.5317 0.0578 5.9821 C 0 0 0 0 0 0 4.3496 -0.1211 7.2670 C 0 0 0 0 0 0 3.7807 -1.1613 8.0323 O 0 0 0 0 0 0 4.8546 0.9717 1.7784 C 0 0 0 0 0 0 6.0820 1.4840 2.2527 C 0 0 0 0 0 0 7.2825 1.2074 1.5683 C 0 0 0 0 0 0 7.2642 0.4184 0.4027 C 0 0 0 0 0 0 6.0443 -0.0906 -0.0805 C 0 0 0 0 0 0 4.8445 0.1874 0.6042 C 0 0 0 0 0 0 8.7338 0.0799 -0.4331 Cl 0 0 0 0 0 0 0.5682 1.0377 -0.2482 H 0 0 0 0 0 0 0.9521 2.7713 -0.1978 H 0 0 0 0 0 0 -0.5683 2.2188 -0.9116 H 0 0 0 0 0 0 -3.0282 2.6196 3.1208 H 0 0 0 0 0 0 -0.6422 2.1073 4.4321 H 0 0 0 0 0 0 5.1192 0.9476 4.8410 H 0 0 0 0 0 0 4.0890 2.1172 5.6253 H 0 0 0 0 0 0 2.4948 0.2763 6.2419 H 0 0 0 0 0 0 3.5173 -0.8818 5.4278 H 0 0 0 0 0 0 5.3863 -0.3690 7.0338 H 0 0 0 0 0 0 4.3538 0.7992 7.8531 H 0 0 0 0 0 0 4.2822 -1.2763 8.8266 H 0 0 0 0 0 0 6.1075 2.1067 3.1341 H 0 0 0 0 0 0 8.2190 1.6040 1.9322 H 0 0 0 0 0 0 6.0294 -0.6928 -0.9771 H 0 0 0 0 0 0 3.9097 -0.2037 0.2284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 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 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01545897 > 9.1995 > 9.53669e-05 > 1 > ZINC01545897-744 $$$$ ZINC01553345 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.0088 7.6199 2.4016 C 0 0 0 0 0 0 -2.1466 7.5371 0.8646 C 0 0 0 0 0 0 -1.5091 6.2191 0.3553 C 0 0 0 0 0 0 -0.0137 6.2957 0.1852 C 0 0 0 0 0 0 0.7170 7.5314 0.1640 C 0 0 0 0 0 0 2.0767 7.3472 0.0200 C 0 0 0 0 0 0 2.4745 5.6556 -0.1140 S 0 0 0 0 0 0 0.8020 5.1969 0.0417 C 0 0 0 0 0 0 0.4587 3.7794 -0.0212 C 0 0 0 0 0 0 -0.6949 3.2870 -0.4843 N 0 0 0 0 0 0 -0.7675 1.8955 -0.3896 C 0 0 0 0 0 0 0.3438 1.3301 0.1809 C 0 0 0 0 0 0 1.5279 2.5311 0.6189 S 0 0 0 0 0 0 3.3732 8.5503 -0.0593 S 0 0 0 0 0 0 4.9519 7.6628 -0.1702 C 0 0 0 0 0 0 6.1305 8.6395 -0.2156 C 0 0 0 0 0 0 7.3427 7.9183 -0.3013 O 0 0 0 0 0 0 0.0438 8.8232 0.3051 C 0 0 0 0 0 0 0.5693 9.9206 0.4823 O 0 0 0 0 0 0 -1.4841 8.7662 0.1885 C 0 0 0 0 0 0 -3.6481 7.5411 0.5170 C 0 0 0 0 0 0 -2.4289 8.5487 2.7898 H 0 0 0 0 0 0 -2.5307 6.7980 2.8936 H 0 0 0 0 0 0 -0.9678 7.5744 2.7240 H 0 0 0 0 0 0 -1.7797 5.3955 1.0182 H 0 0 0 0 0 0 -1.9422 5.9585 -0.6119 H 0 0 0 0 0 0 -1.6518 1.3891 -0.7498 H 0 0 0 0 0 0 0.5363 0.2853 0.3717 H 0 0 0 0 0 0 5.0492 7.0001 0.6904 H 0 0 0 0 0 0 4.9492 7.0394 -1.0649 H 0 0 0 0 0 0 6.0403 9.3038 -1.0763 H 0 0 0 0 0 0 6.1407 9.2639 0.6791 H 0 0 0 0 0 0 8.0608 8.5336 -0.3271 H 0 0 0 0 0 0 -1.8946 9.6883 0.6005 H 0 0 0 0 0 0 -1.7203 8.7736 -0.8755 H 0 0 0 0 0 0 -3.8119 7.4964 -0.5606 H 0 0 0 0 0 0 -4.1620 6.6865 0.9594 H 0 0 0 0 0 0 -4.1403 8.4433 0.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 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 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01553345 > 28.5726 > 5.56289e-05 > 1 > ZINC01553345-745 $$$$ ZINC01590800 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5119 -2.8691 0.2192 C 0 0 0 0 0 0 -1.1691 -2.1602 0.2633 C 0 0 0 0 0 0 -0.0105 -2.8929 0.5900 C 0 0 0 0 0 0 1.2410 -2.2560 0.6274 C 0 0 0 0 0 0 1.3383 -0.8827 0.3512 C 0 0 0 0 0 0 0.1903 -0.1235 0.0304 C 0 0 0 0 0 0 -1.0744 -0.7779 -0.0386 C 0 0 0 0 0 0 -2.2290 -0.1005 -0.3593 O 0 0 0 0 0 0 -2.5093 0.1490 -1.6534 C 0 0 0 0 0 0 -1.8024 -0.2049 -2.5961 O 0 0 0 0 0 0 -3.6961 0.8603 -1.7003 N 0 0 0 0 0 0 -4.3885 1.3539 -2.8366 C 0 0 0 0 0 0 -5.4031 2.3068 -2.6125 C 0 0 0 0 0 0 -6.1442 2.8342 -3.6876 C 0 0 0 0 0 0 -5.8854 2.4094 -5.0134 C 0 0 0 0 0 0 -4.8777 1.4508 -5.2317 C 0 0 0 0 0 0 -4.1344 0.9224 -4.1592 C 0 0 0 0 0 0 -6.5599 2.8698 -6.1226 O 0 0 0 0 0 0 -7.5645 3.8556 -5.9350 C 0 0 0 0 0 0 0.3488 1.3247 -0.2137 N 0 3 0 0 0 0 1.4262 1.7140 -0.6528 O 0 0 0 0 0 0 -0.5766 2.0770 0.0745 O 0 5 0 0 0 0 2.6551 -3.1577 1.0258 Cl 0 0 0 0 0 0 -3.2397 -2.3510 0.8445 H 0 0 0 0 0 0 -2.8924 -2.8934 -0.8027 H 0 0 0 0 0 0 -2.4358 -3.8970 0.5751 H 0 0 0 0 0 0 -0.0720 -3.9492 0.8097 H 0 0 0 0 0 0 2.3053 -0.4031 0.3963 H 0 0 0 0 0 0 -4.0618 1.1018 -0.7936 H 0 0 0 0 0 0 -5.6201 2.6491 -1.6114 H 0 0 0 0 0 0 -6.9069 3.5646 -3.4674 H 0 0 0 0 0 0 -4.6724 1.1154 -6.2375 H 0 0 0 0 0 0 -3.3799 0.1836 -4.3816 H 0 0 0 0 0 0 -8.3757 3.4834 -5.3080 H 0 0 0 0 0 0 -7.1535 4.7649 -5.4943 H 0 0 0 0 0 0 -7.9914 4.1222 -6.9017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01590800 > 1.96933 > 0.000118059 > 1 > ZINC01590800-746 $$$$ ZINC01599204 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1310 1.9017 0.2661 C 0 0 0 0 0 0 -0.0300 0.0930 0.1616 S 0 0 0 0 0 0 -1.6971 -0.4962 0.0702 C 0 0 0 0 0 0 -2.0000 -1.8643 -0.0414 C 0 0 0 0 0 0 -3.3666 -2.1766 -0.1066 C 0 0 0 0 0 0 -4.3118 -1.2363 -0.0678 N 0 0 0 0 0 0 -3.8924 0.0214 0.0384 C 0 0 0 0 0 0 -2.6429 0.4509 0.1144 N 0 0 0 0 0 0 -5.1314 1.2998 0.0994 S 0 0 0 0 0 0 -6.6642 0.3619 -0.1615 C 0 0 0 0 0 0 -3.8089 -3.4317 -0.2139 N 0 0 0 0 0 0 -0.9938 -2.8600 -0.1137 N 0 0 0 0 0 0 -0.4771 -3.4225 1.1380 C 0 0 0 0 0 0 -1.3704 -4.5220 1.6897 C 0 0 0 0 0 0 -2.2391 -4.2506 2.7682 C 0 0 0 0 0 0 -3.0948 -5.2560 3.2585 C 0 0 0 0 0 0 -3.0850 -6.5368 2.6736 C 0 0 0 0 0 0 -2.2173 -6.8126 1.5995 C 0 0 0 0 0 0 -1.3615 -5.8078 1.1090 C 0 0 0 0 0 0 -0.6614 -3.3581 -1.3195 C 0 0 0 0 0 0 0.1317 -4.2799 -1.4923 O 0 0 0 0 0 0 0.8668 2.3353 0.3227 H 0 0 0 0 0 0 -0.6370 2.3038 -0.6119 H 0 0 0 0 0 0 -0.6917 2.1991 1.1524 H 0 0 0 0 0 0 -6.6298 -0.1658 -1.1149 H 0 0 0 0 0 0 -6.8052 -0.3682 0.6356 H 0 0 0 0 0 0 -7.5202 1.0354 -0.1690 H 0 0 0 0 0 0 -3.1985 -4.1621 0.1349 H 0 0 0 0 0 0 -4.7882 -3.5787 -0.0290 H 0 0 0 0 0 0 0.5292 -3.8233 0.9961 H 0 0 0 0 0 0 -0.3664 -2.6300 1.8793 H 0 0 0 0 0 0 -2.2572 -3.2696 3.2210 H 0 0 0 0 0 0 -3.7581 -5.0454 4.0852 H 0 0 0 0 0 0 -3.7392 -7.3094 3.0513 H 0 0 0 0 0 0 -2.2049 -7.7960 1.1518 H 0 0 0 0 0 0 -0.6978 -6.0277 0.2836 H 0 0 0 0 0 0 -1.1960 -2.8433 -2.1339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M END > ZINC01599204 > -129.588 > 8.60865e-05 > 1 > ZINC01599204-747 $$$$ ZINC01614679 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.4620 -6.9432 1.7382 C 0 0 0 0 0 0 1.3453 -6.4379 0.3114 C 0 0 0 0 0 0 1.2525 -7.2631 -0.7681 C 0 0 0 0 0 0 1.1493 -6.6677 -2.1084 C 0 0 0 0 0 0 1.0944 -7.3065 -3.1580 O 0 0 0 0 0 0 1.1286 -5.3235 -2.1405 N 0 0 0 0 0 0 1.0482 -4.8946 -3.0473 H 0 0 0 0 0 0 1.2174 -4.5188 -1.0112 C 0 0 0 0 0 0 1.3303 -5.0456 0.1651 N 0 0 0 0 0 0 1.1569 -2.7682 -1.4734 S 0 0 0 0 0 0 1.2697 -1.9899 0.1609 C 0 0 0 0 0 0 1.2350 -0.4811 0.0077 C 0 0 0 0 0 0 0.0013 0.2041 0.0165 C 0 0 0 0 0 0 -0.0306 1.6047 -0.1330 C 0 0 0 0 0 0 1.1686 2.3246 -0.2941 C 0 0 0 0 0 0 2.4008 1.6435 -0.3070 C 0 0 0 0 0 0 2.4350 0.2429 -0.1576 C 0 0 0 0 0 0 1.1283 4.0389 -0.4774 Cl 0 0 0 0 0 0 1.2599 -8.7867 -0.6746 C 0 0 0 0 0 0 -0.1255 -9.4070 -0.9318 C 0 0 1 0 0 0 -0.5050 -9.0854 -1.9035 H 0 0 0 0 0 0 -0.0929 -10.9384 -0.9072 C 0 0 0 0 0 0 -1.0315 -8.9686 0.0586 O 0 0 0 0 0 0 2.3940 -7.4917 1.8752 H 0 0 0 0 0 0 1.4512 -6.1183 2.4515 H 0 0 0 0 0 0 0.6278 -7.6014 1.9802 H 0 0 0 0 0 0 2.1924 -2.3003 0.6531 H 0 0 0 0 0 0 0.4417 -2.3268 0.7860 H 0 0 0 0 0 0 -0.9245 -0.3408 0.1344 H 0 0 0 0 0 0 -0.9747 2.1296 -0.1264 H 0 0 0 0 0 0 3.3190 2.1982 -0.4336 H 0 0 0 0 0 0 3.3850 -0.2719 -0.1739 H 0 0 0 0 0 0 1.9682 -9.1642 -1.4139 H 0 0 0 0 0 0 1.6484 -9.1159 0.2877 H 0 0 0 0 0 0 0.2616 -11.3227 0.0495 H 0 0 0 0 0 0 -1.0850 -11.3535 -1.0892 H 0 0 0 0 0 0 0.5677 -11.3239 -1.6846 H 0 0 0 0 0 0 -0.7343 -9.2667 0.9044 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 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 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 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01614679 > 20_R_23_19_22_21 > -30.7965 > 8.15489e-05 > 1 > 20_R_23_19_22_21 > 20_R_23_19_22_21 > ZINC01614679-748 $$$$ ZINC01644836 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.5648 1.0175 1.0279 C 0 0 0 0 0 0 -3.4285 2.0391 1.1244 C 0 0 0 0 0 0 -2.2390 1.4639 0.6070 O 0 0 0 0 0 0 -1.1023 2.1859 0.5913 C 0 0 0 0 0 0 -1.0384 3.3467 1.0012 O 0 0 0 0 0 0 0.0621 1.4399 0.0236 C 0 0 0 0 0 0 -0.1298 0.1953 -0.6091 C 0 0 0 0 0 0 0.8694 -0.5121 -1.1603 N 0 0 0 0 0 0 2.0726 0.0309 -1.0779 C 0 0 0 0 0 0 2.3911 1.1806 -0.5128 N 0 0 0 0 0 0 1.4020 1.8945 0.0475 C 0 0 0 0 0 0 1.7703 3.0529 0.6280 N 0 0 0 0 0 0 2.6564 4.0181 0.3232 C 0 0 0 0 0 0 4.0179 3.7433 0.0722 C 0 0 0 0 0 0 4.9113 4.7932 -0.2144 C 0 0 0 0 0 0 4.4492 6.1231 -0.2417 C 0 0 0 0 0 0 3.0934 6.4032 0.0165 C 0 0 0 0 0 0 2.1950 5.3545 0.2968 C 0 0 0 0 0 0 0.9011 5.6335 0.5392 N 0 0 0 0 0 0 3.4332 -0.8663 -1.8002 S 0 0 0 0 0 0 2.6146 -2.3520 -2.4466 C 0 0 0 0 0 0 -5.4933 1.4330 1.4197 H 0 0 0 0 0 0 -4.7411 0.7228 -0.0068 H 0 0 0 0 0 0 -4.3338 0.1186 1.5999 H 0 0 0 0 0 0 -3.2753 2.3352 2.1634 H 0 0 0 0 0 0 -3.6814 2.9382 0.5604 H 0 0 0 0 0 0 -1.1054 -0.2594 -0.6984 H 0 0 0 0 0 0 0.9912 3.5029 1.0904 H 0 0 0 0 0 0 4.3842 2.7275 0.1016 H 0 0 0 0 0 0 5.9512 4.5745 -0.4081 H 0 0 0 0 0 0 5.1352 6.9291 -0.4573 H 0 0 0 0 0 0 2.7535 7.4278 -0.0023 H 0 0 0 0 0 0 0.2033 4.9063 0.4369 H 0 0 0 0 0 0 0.5605 6.5626 0.3478 H 0 0 0 0 0 0 2.1322 -2.9022 -1.6385 H 0 0 0 0 0 0 1.8582 -2.0795 -3.1828 H 0 0 0 0 0 0 3.3438 -3.0051 -2.9239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01644836 > -132.18 > 6.67081e-05 > 1 > ZINC01644836-749 $$$$ ZINC01724487 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.2989 2.0794 0.0544 C 0 0 0 0 0 0 -5.9908 2.8748 0.0502 C 0 0 0 0 0 0 -4.8976 1.9737 0.0375 O 0 0 0 0 0 0 -3.6528 2.4633 0.0319 C 0 0 0 0 0 0 -3.3480 3.6583 0.0369 O 0 0 0 0 0 0 -2.5881 1.3646 0.0182 C 0 0 0 0 0 0 -1.2436 1.9228 0.0124 N 0 0 0 0 0 0 -0.0642 1.2786 0.0006 C 0 0 0 0 0 0 -0.0048 -0.1351 -0.0081 C 0 0 0 0 0 0 1.2605 -0.7452 -0.0203 C 0 0 0 0 0 0 2.4408 0.0056 -0.0239 C 0 0 0 0 0 0 2.3958 1.4106 -0.0153 C 0 0 0 0 0 0 1.1331 2.0427 -0.0030 C 0 0 0 0 0 0 1.0417 4.0628 0.0095 Br 0 0 0 0 0 0 3.5709 -0.9178 -0.0370 C 0 0 0 0 0 0 4.9572 -0.6797 -0.0450 C 0 0 0 0 0 0 5.8288 -1.7923 -0.0575 C 0 0 0 0 0 0 5.3171 -3.1127 -0.0618 C 0 0 0 0 0 0 3.9230 -3.3422 -0.0537 C 0 0 0 0 0 0 3.0695 -2.2248 -0.0413 C 0 0 0 0 0 0 1.5913 -2.1846 -0.0310 C 0 0 0 0 0 0 0.8100 -3.1349 -0.0313 O 0 0 0 0 0 0 -7.3764 1.4480 -0.8309 H 0 0 0 0 0 0 -7.3644 1.4376 0.9332 H 0 0 0 0 0 0 -8.1590 2.7489 0.0642 H 0 0 0 0 0 0 -5.9351 3.5129 0.9336 H 0 0 0 0 0 0 -5.9471 3.5233 -0.8262 H 0 0 0 0 0 0 -2.7350 0.7428 -0.8653 H 0 0 0 0 0 0 -2.7230 0.7324 0.8963 H 0 0 0 0 0 0 -1.2298 2.9408 0.0183 H 0 0 0 0 0 0 -0.8948 -0.7470 -0.0057 H 0 0 0 0 0 0 3.3011 1.9983 -0.0180 H 0 0 0 0 0 0 5.3479 0.3275 -0.0417 H 0 0 0 0 0 0 6.8977 -1.6335 -0.0638 H 0 0 0 0 0 0 5.9982 -3.9519 -0.0713 H 0 0 0 0 0 0 3.5183 -4.3445 -0.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC01724487 > 26.2896 > 0.000141765 > 1 > ZINC01724487-750 $$$$ ZINC01741786 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.9403 12.4877 -1.2281 C 0 0 0 0 0 0 3.8673 11.6158 0.0206 C 0 0 0 0 0 0 4.0526 12.1392 1.1178 O 0 0 0 0 0 0 3.5716 10.1646 -0.1598 C 0 0 0 0 0 0 3.4467 9.3402 0.9817 C 0 0 0 0 0 0 3.1671 7.9660 0.8489 C 0 0 0 0 0 0 2.9974 7.3954 -0.4309 C 0 0 0 0 0 0 3.1404 8.2077 -1.5734 C 0 0 0 0 0 0 3.4188 9.5829 -1.4415 C 0 0 0 0 0 0 2.7610 6.0512 -0.5839 O 0 0 0 0 0 0 1.5687 5.5273 -0.2367 C 0 0 0 0 0 0 0.6179 6.1694 0.2072 O 0 0 0 0 0 0 1.6259 4.1659 -0.4738 N 0 0 0 0 0 0 0.6378 3.1670 -0.2695 C 0 0 0 0 0 0 -0.6673 3.4293 0.2138 C 0 0 0 0 0 0 -1.5835 2.3755 0.3849 C 0 0 0 0 0 0 -1.2050 1.0578 0.0755 C 0 0 0 0 0 0 0.0899 0.7900 -0.4064 C 0 0 0 0 0 0 1.0223 1.8428 -0.5833 C 0 0 0 0 0 0 2.3084 1.6585 -1.0517 O 0 0 0 0 0 0 2.7278 0.3388 -1.3671 C 0 0 0 0 0 0 -3.1726 2.6963 0.9735 Cl 0 0 0 0 0 0 3.0008 12.4426 -1.7780 H 0 0 0 0 0 0 4.1252 13.5249 -0.9492 H 0 0 0 0 0 0 4.7512 12.1563 -1.8757 H 0 0 0 0 0 0 3.5635 9.7617 1.9709 H 0 0 0 0 0 0 3.0740 7.3513 1.7326 H 0 0 0 0 0 0 3.0299 7.7739 -2.5567 H 0 0 0 0 0 0 3.5132 10.1744 -2.3399 H 0 0 0 0 0 0 2.5085 3.8372 -0.8356 H 0 0 0 0 0 0 -0.9950 4.4268 0.4610 H 0 0 0 0 0 0 -1.9119 0.2520 0.2084 H 0 0 0 0 0 0 0.3416 -0.2342 -0.6330 H 0 0 0 0 0 0 3.7600 0.3633 -1.7162 H 0 0 0 0 0 0 2.6921 -0.3113 -0.4918 H 0 0 0 0 0 0 2.1213 -0.0928 -2.1645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01741786 > 6.56181 > 7.48889e-05 > 1 > ZINC01741786-751 $$$$ ZINC01751645 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.6530 10.3178 -0.1441 C 0 0 0 0 0 0 -1.4114 9.7708 0.2344 C 0 0 0 0 0 0 -1.1250 8.4184 -0.0367 C 0 0 0 0 0 0 -2.0843 7.6043 -0.6758 C 0 0 0 0 0 0 -3.3185 8.1626 -1.0749 C 0 0 0 0 0 0 -3.6041 9.5154 -0.8040 C 0 0 0 0 0 0 -1.7937 6.1669 -0.9645 C 0 0 0 0 0 0 -1.9066 5.8033 -2.2050 N 0 0 0 0 0 0 -1.6214 4.5336 -2.6311 C 0 0 0 0 0 0 -1.9549 4.1225 -4.2129 S 0 0 0 0 0 0 -1.0256 3.5915 -1.6615 C 0 0 0 0 0 0 -0.9700 3.9879 -0.3617 C 0 0 0 0 0 0 -1.4325 5.2536 0.0467 N 0 0 0 0 0 0 -1.8853 5.5115 1.4234 C 0 0 0 0 0 0 -0.7626 5.9363 2.3915 C 0 0 0 0 0 0 -1.2991 6.2591 3.7908 C 0 0 0 0 0 0 -0.2174 6.6175 4.6232 O 0 0 0 0 0 0 -0.3711 3.0821 0.7246 C 0 0 0 0 0 0 -0.2233 1.6167 0.2938 C 0 0 0 0 0 0 0.3949 1.5254 -1.0984 C 0 0 0 0 0 0 -0.5009 2.2262 -2.1279 C 0 0 0 0 0 0 -2.8703 11.3567 0.0588 H 0 0 0 0 0 0 -0.6737 10.3915 0.7224 H 0 0 0 0 0 0 -0.1573 8.0170 0.2233 H 0 0 0 0 0 0 -4.0476 7.5522 -1.5892 H 0 0 0 0 0 0 -4.5507 9.9382 -1.1086 H 0 0 0 0 0 0 -2.6576 6.2820 1.4291 H 0 0 0 0 0 0 -2.3995 4.6305 1.8064 H 0 0 0 0 0 0 -0.0127 5.1511 2.4749 H 0 0 0 0 0 0 -0.2348 6.8074 2.0120 H 0 0 0 0 0 0 -2.0134 7.0831 3.7483 H 0 0 0 0 0 0 -1.8142 5.3966 4.2164 H 0 0 0 0 0 0 -0.5450 6.8374 5.4836 H 0 0 0 0 0 0 0.6180 3.4753 0.9624 H 0 0 0 0 0 0 -0.9453 3.0987 1.6485 H 0 0 0 0 0 0 -1.2001 1.1304 0.2923 H 0 0 0 0 0 0 0.3897 1.0761 1.0162 H 0 0 0 0 0 0 0.5450 0.4830 -1.3828 H 0 0 0 0 0 0 1.3832 1.9882 -1.0910 H 0 0 0 0 0 0 0.0671 2.3350 -3.0530 H 0 0 0 0 0 0 -1.3611 1.5961 -2.3587 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 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC01751645 > 31.5316 > 5.22846e-05 > 1 > ZINC01751645-752 $$$$ ZINC01756059 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.5345 -0.6039 5.9499 C 0 0 0 0 0 0 5.1512 -1.1265 6.3464 C 0 0 0 0 0 0 4.2707 -0.9597 5.2394 O 0 0 0 0 0 0 2.9587 -1.3276 5.2587 C 0 0 0 0 0 0 2.1723 -2.0180 6.5704 S 0 0 0 0 0 0 2.2994 -1.0291 3.9458 C 0 0 0 0 0 0 0.9622 -1.4196 3.6598 C 0 0 0 0 0 0 0.3608 -1.1255 2.4191 C 0 0 0 0 0 0 1.0891 -0.4302 1.4386 C 0 0 0 0 0 0 2.4138 -0.0348 1.6891 C 0 0 0 0 0 0 3.0103 -0.3336 2.9311 C 0 0 0 0 0 0 0.3292 -0.0224 -0.1324 S 0 0 0 0 0 0 -0.9744 -0.6916 -0.2506 O 0 0 0 0 0 0 1.3411 -0.1110 -1.1942 O 0 0 0 0 0 0 -0.0058 1.6622 0.0063 N 0 0 0 0 0 0 -0.5823 2.3362 1.0170 C 0 0 0 0 0 0 -1.5459 1.7355 1.8563 C 0 0 0 0 0 0 -2.1226 2.4645 2.9136 C 0 0 0 0 0 0 -1.7463 3.8036 3.1387 C 0 0 0 0 0 0 -0.7969 4.4118 2.2932 C 0 0 0 0 0 0 -0.2206 3.6819 1.2357 C 0 0 0 0 0 0 -2.3704 4.5883 4.2741 C 0 0 0 0 0 0 6.4929 0.4524 5.6838 H 0 0 0 0 0 0 7.2417 -0.7138 6.7723 H 0 0 0 0 0 0 6.9295 -1.1516 5.0941 H 0 0 0 0 0 0 4.7861 -0.5739 7.2141 H 0 0 0 0 0 0 5.2237 -2.1797 6.6241 H 0 0 0 0 0 0 0.3708 -1.9552 4.3885 H 0 0 0 0 0 0 -0.6566 -1.4282 2.2163 H 0 0 0 0 0 0 2.9627 0.4966 0.9250 H 0 0 0 0 0 0 4.0296 -0.0125 3.0915 H 0 0 0 0 0 0 0.4969 2.2108 -0.6708 H 0 0 0 0 0 0 -1.8653 0.7171 1.6918 H 0 0 0 0 0 0 -2.8603 1.9910 3.5453 H 0 0 0 0 0 0 -0.5077 5.4409 2.4504 H 0 0 0 0 0 0 0.5066 4.1666 0.6009 H 0 0 0 0 0 0 -3.2872 5.0725 3.9372 H 0 0 0 0 0 0 -2.6154 3.9334 5.1109 H 0 0 0 0 0 0 -1.6892 5.3577 4.6387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01756059 > -0.881031 > 6.59254e-05 > 1 > ZINC01756059-753 $$$$ ZINC01780133 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.5569 -3.9929 4.8153 C 0 0 0 0 0 0 -0.4543 -3.2389 4.3419 O 0 0 0 0 0 0 -0.5024 -1.8812 4.7525 C 0 0 0 0 0 0 0.7100 -1.1373 4.1848 C 0 0 0 0 0 0 0.5335 -0.9482 2.7912 O 0 0 0 0 0 0 1.4272 -0.2133 2.1132 C 0 0 0 0 0 0 2.4018 0.3465 2.6194 O 0 0 0 0 0 0 1.1074 -0.1291 0.6070 C 0 0 2 0 0 0 0.8984 -1.1550 0.3027 H 0 0 0 0 0 0 2.2953 0.3969 -0.2395 C 0 0 2 0 0 0 3.2288 0.1534 0.2699 H 0 0 0 0 0 0 2.2779 1.8610 -0.3424 N 0 0 0 0 0 0 1.1636 2.6222 -0.4319 C 0 0 0 0 0 0 1.2084 4.2199 -0.8472 S 0 0 0 0 0 0 0.0074 1.9829 -0.1349 N 0 0 0 0 0 0 -0.1618 0.6960 0.3888 C 0 0 0 0 0 0 -1.4048 0.2213 0.5851 C 0 0 0 0 0 0 2.3771 -0.3374 -1.5849 C 0 0 0 0 0 0 2.0065 0.2907 -2.7983 C 0 0 0 0 0 0 2.0883 -0.4025 -4.0208 C 0 0 0 0 0 0 2.5413 -1.7335 -4.0464 C 0 0 0 0 0 0 2.9116 -2.3710 -2.8483 C 0 0 0 0 0 0 2.8302 -1.6793 -1.6230 C 0 0 0 0 0 0 3.1916 -2.3195 -0.4725 O 0 0 0 0 0 0 -1.5910 -4.0028 5.9056 H 0 0 0 0 0 0 -2.4996 -3.5935 4.4387 H 0 0 0 0 0 0 -1.4692 -5.0241 4.4731 H 0 0 0 0 0 0 -0.4763 -1.8344 5.8421 H 0 0 0 0 0 0 -1.4282 -1.4044 4.4263 H 0 0 0 0 0 0 1.6301 -1.6887 4.3830 H 0 0 0 0 0 0 0.7997 -0.1642 4.6701 H 0 0 0 0 0 0 3.1607 2.3258 -0.4948 H 0 0 0 0 0 0 -0.8282 2.5384 -0.2444 H 0 0 0 0 0 0 -2.2833 0.8174 0.3856 H 0 0 0 0 0 0 -1.5613 -0.7835 0.9525 H 0 0 0 0 0 0 1.6530 1.3103 -2.8123 H 0 0 0 0 0 0 1.8026 0.0902 -4.9393 H 0 0 0 0 0 0 2.6044 -2.2650 -4.9848 H 0 0 0 0 0 0 3.2564 -3.3938 -2.8829 H 0 0 0 0 0 0 3.5144 -3.1968 -0.6115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 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 16 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 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC01780133 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > 8.40347 > 9.41993e-05 > 1 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > 8_R_6_16_10_9 > 10_S_12_18_8_11 > ZINC01780133-754 $$$$ ZINC01780134 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.3801 1.4066 -0.8504 C 0 0 0 0 0 0 -0.1483 0.0383 -0.5635 O 0 0 0 0 0 0 0.3038 -0.6900 -1.6949 C 0 0 0 0 0 0 0.5124 -2.1548 -1.3001 C 0 0 0 0 0 0 -0.7504 -2.7655 -1.1012 O 0 0 0 0 0 0 -0.8030 -4.0499 -0.7224 C 0 0 0 0 0 0 0.1793 -4.7803 -0.5766 O 0 0 0 0 0 0 -2.2453 -4.5333 -0.4762 C 0 0 1 0 0 0 -2.8302 -4.1242 -1.3003 H 0 0 0 0 0 0 -2.3810 -6.0776 -0.5039 C 0 0 1 0 0 0 -1.5815 -6.4913 -1.1203 H 0 0 0 0 0 0 -2.1863 -6.6652 0.8266 N 0 0 0 0 0 0 -2.5820 -6.1041 1.9915 C 0 0 0 0 0 0 -2.6241 -6.9439 3.4129 S 0 0 0 0 0 0 -2.9185 -4.7951 1.9121 N 0 0 0 0 0 0 -2.7761 -3.9267 0.8239 C 0 0 0 0 0 0 -3.1825 -2.6500 0.9424 C 0 0 0 0 0 0 -3.6794 -6.5007 -1.2042 C 0 0 0 0 0 0 -4.7853 -7.0026 -0.4769 C 0 0 0 0 0 0 -5.9673 -7.3852 -1.1389 C 0 0 0 0 0 0 -6.0594 -7.2705 -2.5374 C 0 0 0 0 0 0 -4.9692 -6.7713 -3.2730 C 0 0 0 0 0 0 -3.7849 -6.3866 -2.6125 C 0 0 0 0 0 0 -2.7421 -5.9008 -3.3481 O 0 0 0 0 0 0 0.5318 1.9003 -1.1888 H 0 0 0 0 0 0 -1.1479 1.5252 -1.6162 H 0 0 0 0 0 0 -0.7232 1.9164 0.0500 H 0 0 0 0 0 0 -0.4078 -0.6157 -2.5189 H 0 0 0 0 0 0 1.2499 -0.2703 -2.0398 H 0 0 0 0 0 0 1.0424 -2.6814 -2.0950 H 0 0 0 0 0 0 1.1204 -2.2250 -0.3969 H 0 0 0 0 0 0 -1.8633 -7.6204 0.8690 H 0 0 0 0 0 0 -3.2430 -4.3844 2.7751 H 0 0 0 0 0 0 -3.1114 -1.9655 0.1085 H 0 0 0 0 0 0 -3.5831 -2.2606 1.8669 H 0 0 0 0 0 0 -4.7472 -7.1009 0.5972 H 0 0 0 0 0 0 -6.8032 -7.7674 -0.5704 H 0 0 0 0 0 0 -6.9665 -7.5647 -3.0450 H 0 0 0 0 0 0 -5.0555 -6.6869 -4.3461 H 0 0 0 0 0 0 -2.8941 -5.9307 -4.2803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 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 16 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 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC01780134 > 8_S_6_16_10_9 > 10_R_12_18_8_11 > 8.24094 > 8.34242e-05 > 1 > 8_S_6_16_10_9 > 10_R_12_18_8_11 > 8_S_6_16_10_9 > 10_R_12_18_8_11 > ZINC01780134-755 $$$$ ZINC01794645 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.7541 5.4313 -2.7407 C 0 0 0 0 0 0 6.6808 4.2906 -2.3127 C 0 0 0 0 0 0 6.1063 3.6156 -1.2077 O 0 0 0 0 0 0 6.7406 2.5508 -0.6884 C 0 0 0 0 0 0 7.8208 2.1050 -1.0773 O 0 0 0 0 0 0 5.9933 1.9148 0.4848 C 0 0 0 0 0 0 4.8029 1.1762 -0.0637 C 0 0 0 0 0 0 4.8073 0.0222 -0.8121 C 0 0 0 0 0 0 3.1980 -0.5014 -1.2280 S 0 0 0 0 0 0 2.5614 0.8597 -0.3017 C 0 0 0 0 0 0 3.5110 1.6420 0.2138 N 0 0 0 0 0 0 1.2194 1.2846 -0.1325 N 0 0 0 0 0 0 0.0408 0.6037 -0.1957 C 0 0 0 0 0 0 -0.1194 -1.0616 -0.3068 S 0 0 0 0 0 0 -0.9572 1.5296 -0.1120 N 0 0 0 0 0 0 -2.3028 1.4258 -0.1147 C 0 0 0 0 0 0 -2.9744 0.3989 -0.1948 O 0 0 0 0 0 0 -2.9798 2.7341 -0.0076 C 0 0 0 0 0 0 -4.3112 3.0485 0.0227 C 0 0 0 0 0 0 -4.3952 4.4647 0.1362 C 0 0 0 0 0 0 -3.1068 4.9169 0.1673 C 0 0 0 0 0 0 -2.2307 3.8770 0.0806 O 0 0 0 0 0 0 6.1702 5.9696 -3.5923 H 0 0 0 0 0 0 4.7745 5.0509 -3.0311 H 0 0 0 0 0 0 5.6116 6.1456 -1.9297 H 0 0 0 0 0 0 7.6614 4.6825 -2.0385 H 0 0 0 0 0 0 6.8250 3.5931 -3.1393 H 0 0 0 0 0 0 5.6899 2.6940 1.1836 H 0 0 0 0 0 0 6.6625 1.2396 1.0174 H 0 0 0 0 0 0 5.6593 -0.5470 -1.1550 H 0 0 0 0 0 0 1.1733 2.2559 0.1200 H 0 0 0 0 0 0 -0.6851 2.4954 -0.0450 H 0 0 0 0 0 0 -5.1199 2.3329 -0.0312 H 0 0 0 0 0 0 -5.2863 5.0743 0.1885 H 0 0 0 0 0 0 -2.6601 5.8987 0.2441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC01794645 > 10.1559 > 6.37656e-05 > 1 > ZINC01794645-756 $$$$ ZINC01801666 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.1495 10.6462 -0.0119 C 0 0 0 0 0 0 -0.0522 9.6188 -0.0051 C 0 0 0 0 0 0 1.2893 9.9290 -0.0151 C 0 0 0 0 0 0 2.2851 8.4945 -0.0030 S 0 0 0 0 0 0 0.8855 7.4645 0.0157 C 0 0 0 0 0 0 -0.2664 8.1996 0.0125 C 0 0 0 0 0 0 -1.5496 7.4362 0.0273 C 0 0 0 0 0 0 -2.6389 8.0204 0.0251 O 0 0 0 0 0 0 -1.4246 6.0755 0.0429 N 0 0 0 0 0 0 -0.1268 5.4628 0.0445 C 0 0 0 0 0 0 1.0136 6.0982 0.0314 N 0 0 0 0 0 0 -0.0990 3.9691 0.0629 C 0 0 0 0 0 0 1.1210 3.2484 0.0670 C 0 0 0 0 0 0 1.1204 1.8416 0.0855 C 0 0 0 0 0 0 -0.0993 1.1434 0.1001 C 0 0 0 0 0 0 -1.3156 1.8520 0.0959 C 0 0 0 0 0 0 -1.3248 3.2702 0.0771 C 0 0 0 0 0 0 -2.6034 4.0563 0.0726 C 0 0 0 0 0 0 -2.6264 5.3549 0.0556 N 0 0 0 0 0 0 -3.7687 3.3134 0.0823 N 0 0 0 0 0 0 -5.0985 3.8353 0.3208 C 0 0 0 0 0 0 -6.1133 2.7228 0.0439 C 0 0 0 0 0 0 -5.6281 1.5223 0.6288 O 0 0 0 0 0 0 1.9241 11.2807 -0.0339 C 0 0 0 0 0 0 -1.7822 10.5479 0.8705 H 0 0 0 0 0 0 -0.7682 11.6664 -0.0253 H 0 0 0 0 0 0 -1.7901 10.5279 -0.8862 H 0 0 0 0 0 0 2.0679 3.7700 0.0563 H 0 0 0 0 0 0 2.0561 1.3006 0.0888 H 0 0 0 0 0 0 -0.1019 0.0627 0.1148 H 0 0 0 0 0 0 -2.2317 1.2819 0.1074 H 0 0 0 0 0 0 -3.8020 2.3065 0.2021 H 0 0 0 0 0 0 -5.1642 4.1612 1.3601 H 0 0 0 0 0 0 -5.2944 4.7076 -0.3056 H 0 0 0 0 0 0 -7.0901 2.9851 0.4539 H 0 0 0 0 0 0 -6.2387 2.5751 -1.0303 H 0 0 0 0 0 0 -6.3231 0.8779 0.6108 H 0 0 0 0 0 0 3.0118 11.2061 -0.0383 H 0 0 0 0 0 0 1.6247 11.8369 -0.9222 H 0 0 0 0 0 0 1.6333 11.8574 0.8442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01801666 > 27.5415 > 5.53565e-05 > 1 > ZINC01801666-757 $$$$ ZINC01807569 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8816 11.8126 -1.0441 C 0 0 0 0 0 0 -1.6889 11.1550 0.3342 C 0 0 0 0 0 0 -0.6314 10.1153 0.3147 N 0 0 0 0 0 0 -0.9619 8.8182 0.0752 C 0 0 0 0 0 0 -2.1355 8.5072 -0.1546 O 0 0 0 0 0 0 0.1203 7.8136 0.1241 C 0 0 0 0 0 0 -0.2159 6.4999 0.0011 C 0 0 0 0 0 0 0.5887 5.2678 0.1131 C 0 0 0 0 0 0 1.6040 4.9951 0.9917 C 0 0 0 0 0 0 2.0823 3.7119 0.7515 N 0 0 0 0 0 0 1.3634 3.1402 -0.2917 C 0 0 0 0 0 0 0.4063 4.1112 -0.7109 C 0 0 0 0 0 0 -0.4590 3.7609 -1.7743 C 0 0 0 0 0 0 -0.3761 2.4971 -2.3949 C 0 0 0 0 0 0 0.5775 1.5551 -1.9634 C 0 0 0 0 0 0 1.4509 1.8775 -0.9079 C 0 0 0 0 0 0 3.1615 3.0745 1.4785 C 0 0 0 0 0 0 1.5073 8.3171 0.2569 C 0 0 0 0 0 0 2.4927 7.5936 0.1362 O 0 0 0 0 0 0 1.7147 9.6631 0.5227 N 0 0 0 0 0 0 0.7100 10.4714 0.5416 C 0 0 0 0 0 0 1.1106 12.2188 0.8651 S 0 0 0 0 0 0 -2.1604 11.0737 -1.7967 H 0 0 0 0 0 0 -2.6769 12.5576 -1.0082 H 0 0 0 0 0 0 -0.9762 12.3142 -1.3861 H 0 0 0 0 0 0 -2.6437 10.7270 0.6458 H 0 0 0 0 0 0 -1.5126 11.9114 1.0979 H 0 0 0 0 0 0 -1.2660 6.2698 -0.1184 H 0 0 0 0 0 0 2.0279 5.6120 1.7710 H 0 0 0 0 0 0 -1.1912 4.4785 -2.1123 H 0 0 0 0 0 0 -1.0471 2.2505 -3.2062 H 0 0 0 0 0 0 0.6380 0.5876 -2.4423 H 0 0 0 0 0 0 2.1850 1.1629 -0.5700 H 0 0 0 0 0 0 3.9561 2.7971 0.7851 H 0 0 0 0 0 0 3.5688 3.7512 2.2301 H 0 0 0 0 0 0 2.7899 2.1766 1.9730 H 0 0 0 0 0 0 2.4294 12.0451 0.9871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC01807569 > 27.6888 > 0.000113704 > 1 > ZINC01807569-758 $$$$ ZINC01810037 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.8991 -4.8330 -4.0834 C 0 0 0 0 0 0 3.2492 -3.4470 -4.0965 C 0 0 0 0 0 0 2.9469 -3.0618 -2.7667 O 0 0 0 0 0 0 2.3688 -1.8763 -2.5474 C 0 0 0 0 0 0 2.0562 -1.0589 -3.4156 O 0 0 0 0 0 0 2.1091 -1.6241 -1.0594 C 0 0 0 0 0 0 1.5407 -0.2809 -0.8391 N 0 0 0 0 0 0 2.3616 0.7782 -0.6806 C 0 0 0 0 0 0 3.5889 0.6799 -0.6370 O 0 0 0 0 0 0 1.6246 2.0275 -0.5653 C 0 0 0 0 0 0 2.2260 3.2210 -0.3702 C 0 0 0 0 0 0 1.6037 4.5534 -0.2754 C 0 0 0 0 0 0 2.1854 5.5012 0.5935 C 0 0 0 0 0 0 1.6171 6.7808 0.7446 C 0 0 0 0 0 0 0.4575 7.1253 0.0263 C 0 0 0 0 0 0 -0.1308 6.1911 -0.8447 C 0 0 0 0 0 0 0.4385 4.9100 -0.9936 C 0 0 0 0 0 0 -1.2503 6.5386 -1.5416 O 0 0 0 0 0 0 -0.0871 1.6498 -0.6604 S 0 0 0 0 0 0 0.2026 -0.0484 -0.8563 C 0 0 0 0 0 0 -1.0478 -1.1441 -1.0157 S 0 0 0 0 0 0 3.2301 -5.5752 -3.6474 H 0 0 0 0 0 0 4.1433 -5.1559 -5.0953 H 0 0 0 0 0 0 4.8214 -4.8276 -3.5021 H 0 0 0 0 0 0 2.3364 -3.4647 -4.6941 H 0 0 0 0 0 0 3.9240 -2.7187 -4.5491 H 0 0 0 0 0 0 3.0531 -1.7274 -0.5231 H 0 0 0 0 0 0 1.4585 -2.4070 -0.6709 H 0 0 0 0 0 0 3.3076 3.2290 -0.3239 H 0 0 0 0 0 0 3.0727 5.2483 1.1566 H 0 0 0 0 0 0 2.0691 7.4989 1.4131 H 0 0 0 0 0 0 0.0206 8.1070 0.1406 H 0 0 0 0 0 0 -0.0093 4.2099 -1.6805 H 0 0 0 0 0 0 -1.5713 5.8636 -2.1188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC01810037 > -29.6723 > 7.8436e-05 > 1 > ZINC01810037-759 $$$$ ZINC01856833 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.0370 5.7400 6.4257 C 0 0 0 0 0 0 2.5623 6.2469 5.0743 C 0 0 0 0 0 0 1.6307 5.4473 4.2968 C 0 0 0 0 0 0 1.1807 5.8809 3.1021 C 0 0 0 0 0 0 1.6621 7.1065 2.6239 N 0 0 0 0 0 0 1.2899 7.4302 1.7439 H 0 0 0 0 0 0 2.5244 7.9176 3.2656 C 0 0 0 0 0 0 2.8584 8.9833 2.7526 O 0 0 0 0 0 0 2.9918 7.4325 4.5723 C 0 0 0 0 0 0 4.1020 8.4204 5.4616 Cl 0 0 0 0 0 0 0.2757 5.0942 2.2251 C 0 0 0 0 0 0 0.4505 3.6951 2.0384 C 0 0 0 0 0 0 -0.4147 2.9508 1.2140 C 0 0 0 0 0 0 -1.4710 3.6427 0.5698 C 0 0 0 0 0 0 -1.6805 5.0380 0.7257 C 0 0 0 0 0 0 -0.7971 5.7536 1.5669 C 0 0 0 0 0 0 -0.9993 7.1036 1.7145 O 0 0 0 0 0 0 -1.9036 7.4264 2.7597 C 0 0 0 0 0 0 -2.8236 5.3733 -0.0744 C 0 0 0 0 0 0 -3.2352 4.1988 -0.6530 C 0 0 0 0 0 0 -2.4438 3.1459 -0.2822 O 0 0 0 0 0 0 -0.1334 1.5990 1.1137 O 0 0 0 0 0 0 -0.9481 0.7835 0.2848 C 0 0 0 0 0 0 1.4709 3.0004 2.6187 O 0 0 0 0 0 0 4.1213 5.6235 6.4292 H 0 0 0 0 0 0 2.7628 6.4410 7.2147 H 0 0 0 0 0 0 2.5949 4.7727 6.6651 H 0 0 0 0 0 0 1.3025 4.4916 4.6802 H 0 0 0 0 0 0 -2.8944 7.0106 2.5719 H 0 0 0 0 0 0 -1.5458 7.0553 3.7213 H 0 0 0 0 0 0 -2.0025 8.5092 2.8356 H 0 0 0 0 0 0 -3.2493 6.3596 -0.1859 H 0 0 0 0 0 0 -4.0436 3.9546 -1.3298 H 0 0 0 0 0 0 -0.5792 -0.2416 0.3181 H 0 0 0 0 0 0 -0.9127 1.1079 -0.7560 H 0 0 0 0 0 0 -1.9825 0.7680 0.6302 H 0 0 0 0 0 0 1.4167 2.0974 2.3313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC01856833 > 39.8851 > 0.000119074 > 1 > ZINC01856833-760 $$$$ ZINC01856833 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.9444 7.3001 6.4224 C 0 0 0 0 0 0 2.2239 6.7444 5.0393 C 0 0 0 0 0 0 1.1988 6.1273 4.2978 C 0 0 0 0 0 0 1.4750 5.6280 3.0060 C 0 0 0 0 0 0 2.7198 5.6959 2.4756 N 0 0 0 0 0 0 5.5247 6.7885 3.2154 H 0 0 0 0 0 0 3.7007 6.2870 3.1812 C 0 0 0 0 0 0 4.9379 6.3441 2.6221 O 0 0 0 0 0 0 3.5084 6.8295 4.4653 C 0 0 0 0 0 0 4.8275 7.5695 5.3059 Cl 0 0 0 0 0 0 0.4446 4.9608 2.1668 C 0 0 0 0 0 0 0.7196 3.7174 1.5284 C 0 0 0 0 0 0 -0.2552 3.0427 0.7631 C 0 0 0 0 0 0 -1.5198 3.6609 0.6210 C 0 0 0 0 0 0 -1.8392 4.9105 1.2176 C 0 0 0 0 0 0 -0.8447 5.5430 2.0114 C 0 0 0 0 0 0 -1.0959 6.7644 2.6009 O 0 0 0 0 0 0 -2.2917 6.8749 3.3615 C 0 0 0 0 0 0 -3.1851 5.2161 0.8058 C 0 0 0 0 0 0 -3.5981 4.1601 0.0345 C 0 0 0 0 0 0 -2.6233 3.2137 -0.0877 O 0 0 0 0 0 0 0.1215 1.8332 0.2051 O 0 0 0 0 0 0 -0.7857 1.1232 -0.6214 C 0 0 0 0 0 0 1.9579 3.1451 1.6368 O 0 0 0 0 0 0 2.5730 6.8048 7.1629 H 0 0 0 0 0 0 2.1577 8.3689 6.4503 H 0 0 0 0 0 0 0.9028 7.1543 6.7084 H 0 0 0 0 0 0 0.2022 6.0393 4.7031 H 0 0 0 0 0 0 -3.0786 7.3531 2.7796 H 0 0 0 0 0 0 -2.6521 5.9126 3.7295 H 0 0 0 0 0 0 -2.1030 7.5068 4.2294 H 0 0 0 0 0 0 -3.7478 6.1034 1.0471 H 0 0 0 0 0 0 -4.5203 3.9433 -0.4885 H 0 0 0 0 0 0 -0.3021 0.2148 -0.9801 H 0 0 0 0 0 0 -1.0715 1.7068 -1.4973 H 0 0 0 0 0 0 -1.6770 0.8209 -0.0706 H 0 0 0 0 0 0 2.5983 3.8170 1.8604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC01856833 > 17.7008 > 8.8763e-05 > 1 > ZINC01856833-761 $$$$ ZINC01955671 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4551 -0.1677 0.1507 C 0 0 0 0 0 0 -2.3544 1.3747 -0.0454 C 0 0 0 0 0 0 -3.1408 1.9426 1.1706 C 0 0 0 0 0 0 -3.1398 1.6200 -1.3655 C 0 0 0 0 0 0 -0.9500 1.9875 -0.1228 N 0 0 0 0 0 0 0.2077 1.2257 -0.0255 C 0 0 0 0 0 0 0.2215 0.0005 0.1303 O 0 0 0 0 0 0 1.5447 1.9112 -0.1122 C 0 0 0 0 0 0 2.6198 1.1795 -0.0187 N 0 0 0 0 0 0 3.8608 1.6794 -0.0819 N 0 0 0 0 0 0 4.9858 0.9443 0.0121 C 0 0 0 0 0 0 4.9512 -0.4585 0.1904 C 0 0 0 0 0 0 6.1496 -1.1927 0.2843 C 0 0 0 0 0 0 7.3885 -0.5316 0.2007 C 0 0 0 0 0 0 7.4300 0.8636 0.0232 C 0 0 0 0 0 0 6.2322 1.5991 -0.0708 C 0 0 0 0 0 0 9.1064 -1.5830 0.3350 Br 0 0 0 0 0 0 1.5266 3.3918 -0.3005 C 0 0 0 0 0 0 2.5438 4.0877 -0.3886 O 0 0 0 0 0 0 0.3229 3.9587 -0.3731 N 0 0 0 0 0 0 -0.8768 3.3612 -0.2975 C 0 0 0 0 0 0 -1.8424 4.1123 -0.3934 O 0 0 0 0 0 0 -2.0010 -0.4989 1.0860 H 0 0 0 0 0 0 -3.4922 -0.5036 0.1930 H 0 0 0 0 0 0 -2.0003 -0.7225 -0.6716 H 0 0 0 0 0 0 -3.3853 3.0002 1.0876 H 0 0 0 0 0 0 -4.1000 1.4384 1.2966 H 0 0 0 0 0 0 -2.5860 1.8058 2.0997 H 0 0 0 0 0 0 -2.5843 1.2551 -2.2303 H 0 0 0 0 0 0 -4.0990 1.1003 -1.3620 H 0 0 0 0 0 0 -3.3843 2.6647 -1.5501 H 0 0 0 0 0 0 3.9885 2.6832 -0.2095 H 0 0 0 0 0 0 4.0083 -0.9820 0.2567 H 0 0 0 0 0 0 6.1191 -2.2633 0.4204 H 0 0 0 0 0 0 8.3830 1.3670 -0.0404 H 0 0 0 0 0 0 6.2819 2.6694 -0.2069 H 0 0 0 0 0 0 0.3057 4.9577 -0.5001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC01955671 > 60.5732 > 5.43693e-05 > 1 > ZINC01955671-762 $$$$ ZINC01959294 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.1590 4.7201 1.9968 C 0 0 0 0 0 0 -2.0871 4.6306 1.0877 C 0 0 0 0 0 0 -0.8922 5.3470 1.3119 C 0 0 0 0 0 0 -0.7792 6.1381 2.4811 C 0 0 0 0 0 0 -1.8550 6.2344 3.3878 C 0 0 0 0 0 0 -3.0440 5.5237 3.1458 C 0 0 0 0 0 0 -1.7552 7.0103 4.5057 O 0 0 0 0 0 0 0.1088 5.1938 0.4157 N 0 0 0 0 0 0 1.2565 5.9657 0.2085 C 0 0 0 0 0 0 2.4387 5.5286 -0.2231 C 0 0 0 0 0 0 3.3373 6.6479 -0.3614 C 0 0 0 0 0 0 4.5155 6.6237 -0.7190 O 0 0 0 0 0 0 2.6185 7.7376 -0.0204 N 0 0 0 0 0 0 1.3531 7.4114 0.3164 C 0 0 0 0 0 0 0.4668 8.2010 0.6427 O 0 0 0 0 0 0 3.1230 9.1275 -0.0205 C 0 0 0 0 0 0 3.5301 9.6101 -1.4316 C 0 0 0 0 0 0 3.9821 11.0790 -1.4019 C 0 0 0 0 0 0 5.1219 11.2910 -0.3917 C 0 0 0 0 0 0 4.7204 10.8113 1.0130 C 0 0 0 0 0 0 4.2715 9.3412 0.9922 C 0 0 0 0 0 0 2.8367 3.8835 -0.5731 Cl 0 0 0 0 0 0 -4.0724 4.1740 1.8125 H 0 0 0 0 0 0 -2.1989 4.0104 0.2102 H 0 0 0 0 0 0 0.1332 6.6702 2.6971 H 0 0 0 0 0 0 -3.8672 5.5961 3.8423 H 0 0 0 0 0 0 -0.9927 7.5685 4.5151 H 0 0 0 0 0 0 0.0685 4.3313 -0.1081 H 0 0 0 0 0 0 2.3140 9.7873 0.3003 H 0 0 0 0 0 0 4.3423 8.9995 -1.8284 H 0 0 0 0 0 0 2.6934 9.5006 -2.1228 H 0 0 0 0 0 0 3.1372 11.7177 -1.1406 H 0 0 0 0 0 0 4.3050 11.3881 -2.3967 H 0 0 0 0 0 0 5.3995 12.3453 -0.3598 H 0 0 0 0 0 0 6.0092 10.7493 -0.7231 H 0 0 0 0 0 0 3.9129 11.4365 1.3968 H 0 0 0 0 0 0 5.5579 10.9340 1.7008 H 0 0 0 0 0 0 3.9528 9.0436 1.9919 H 0 0 0 0 0 0 5.1286 8.7152 0.7404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 1 0 0 0 9 10 2 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 16 1 0 0 0 14 15 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01959294 > 43.0587 > 4.3378e-05 > 1 > ZINC01959294-763 $$$$ ZINC01965571 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.8913 7.7913 -0.3537 C 0 0 0 0 0 0 5.7429 6.2847 -0.1730 C 0 0 0 0 0 0 6.7536 5.6099 0.0172 O 0 0 0 0 0 0 4.3716 5.7079 -0.2375 C 0 0 0 0 0 0 3.2236 6.5175 -0.4102 C 0 0 0 0 0 0 1.9444 5.9311 -0.4593 C 0 0 0 0 0 0 1.8004 4.5368 -0.3392 C 0 0 0 0 0 0 2.9359 3.7158 -0.1758 C 0 0 0 0 0 0 4.2132 4.3088 -0.1177 C 0 0 0 0 0 0 2.8360 2.3802 -0.0378 N 0 0 0 0 0 0 2.1169 1.3931 -0.6056 C 0 0 0 0 0 0 2.4305 0.0305 -0.3731 C 0 0 0 0 0 0 3.4398 -0.6511 0.4269 C 0 0 0 0 0 0 3.3292 -2.0179 0.2975 C 0 0 0 0 0 0 2.0476 -2.5471 -0.7526 S 0 0 0 0 0 0 1.5859 -0.8856 -1.0723 C 0 0 0 0 0 0 0.5515 -0.5639 -1.8969 N 0 0 0 0 0 0 0.3928 0.7512 -2.0015 C 0 0 0 0 0 0 1.0967 1.7188 -1.4217 N 0 0 0 0 0 0 4.2155 -3.0100 0.9781 C 0 0 0 0 0 0 5.5062 -2.3602 1.5046 C 0 0 0 0 0 0 5.2118 -1.0229 2.2087 C 0 0 0 0 0 0 4.5062 -0.0130 1.2813 C 0 0 0 0 0 0 5.3643 8.3222 0.4383 H 0 0 0 0 0 0 6.9439 8.0710 -0.3135 H 0 0 0 0 0 0 5.4910 8.0991 -1.3191 H 0 0 0 0 0 0 3.3010 7.5906 -0.5045 H 0 0 0 0 0 0 1.0681 6.5494 -0.5885 H 0 0 0 0 0 0 0.8116 4.1027 -0.3730 H 0 0 0 0 0 0 5.0891 3.6883 0.0122 H 0 0 0 0 0 0 3.6239 1.9790 0.4434 H 0 0 0 0 0 0 -0.4123 1.0775 -2.6433 H 0 0 0 0 0 0 3.6688 -3.4556 1.8099 H 0 0 0 0 0 0 4.4605 -3.8271 0.2986 H 0 0 0 0 0 0 6.0283 -3.0457 2.1728 H 0 0 0 0 0 0 6.1791 -2.1717 0.6669 H 0 0 0 0 0 0 4.5677 -1.2236 3.0662 H 0 0 0 0 0 0 6.1269 -0.5871 2.6114 H 0 0 0 0 0 0 4.0878 0.7882 1.8917 H 0 0 0 0 0 0 5.2535 0.4500 0.6352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01965571 > -35.1703 > 0.000121694 > 1 > ZINC01965571-764 $$$$ ZINC01994281 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 7.2858 -5.7197 0.8669 C 0 0 0 0 0 0 5.8799 -5.3298 0.4694 C 0 0 0 0 0 0 5.6346 -5.0935 -0.9550 C 0 0 0 0 0 0 4.3813 -4.8049 -1.3389 C 0 0 0 0 0 0 3.3425 -4.7425 -0.3660 N 0 0 0 0 0 0 3.6494 -4.8643 0.9724 C 0 0 0 0 0 0 2.8018 -4.6684 1.8398 O 0 0 0 0 0 0 4.9591 -5.1967 1.3413 N 0 0 0 0 0 0 1.9179 -4.5940 -0.8075 C 0 0 1 0 0 0 1.8491 -4.8305 -1.8656 H 0 0 0 0 0 0 0.9582 -5.6555 -0.2184 C 0 0 0 0 0 0 1.3691 -3.1552 -0.7382 C 0 0 0 0 0 0 0.2166 -2.9366 -1.1038 O 0 0 0 0 0 0 2.2133 -2.2101 -0.2911 N 0 0 0 0 0 0 2.0055 -0.8190 -0.1010 C 0 0 0 0 0 0 0.9893 -0.0817 -0.7564 C 0 0 0 0 0 0 0.8591 1.3025 -0.5306 C 0 0 0 0 0 0 1.7429 1.9621 0.3425 C 0 0 0 0 0 0 2.7609 1.2381 0.9892 C 0 0 0 0 0 0 2.8940 -0.1460 0.7652 C 0 0 0 0 0 0 1.5566 3.9466 0.6623 Br 0 0 0 0 0 0 4.0683 -4.4676 -2.7917 C 0 0 0 0 0 0 7.9841 -4.9194 0.6223 H 0 0 0 0 0 0 7.3449 -5.9106 1.9392 H 0 0 0 0 0 0 7.5904 -6.6250 0.3417 H 0 0 0 0 0 0 6.4763 -5.1408 -1.6307 H 0 0 0 0 0 0 0.6979 -5.4618 0.8216 H 0 0 0 0 0 0 0.0169 -5.6656 -0.7697 H 0 0 0 0 0 0 1.3832 -6.6569 -0.2849 H 0 0 0 0 0 0 3.0933 -2.5848 0.0281 H 0 0 0 0 0 0 0.3012 -0.5549 -1.4409 H 0 0 0 0 0 0 0.0807 1.8607 -1.0291 H 0 0 0 0 0 0 3.4378 1.7485 1.6580 H 0 0 0 0 0 0 3.6796 -0.6864 1.2733 H 0 0 0 0 0 0 3.4288 -3.5889 -2.8803 H 0 0 0 0 0 0 4.9837 -4.2416 -3.3396 H 0 0 0 0 0 0 3.5904 -5.3121 -3.2895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 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 22 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01994281 > 9_S_5_12_11_10 > -13.4785 > 0.000127093 > 1 > 9_S_5_12_11_10 > 9_S_5_12_11_10 > ZINC01994281-765 $$$$ ZINC01994283 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 7.2297 -5.2978 -2.0211 C 0 0 0 0 0 0 5.8436 -5.0503 -1.4696 C 0 0 0 0 0 0 5.6660 -5.2113 -0.0249 C 0 0 0 0 0 0 4.4318 -5.0554 0.4792 C 0 0 0 0 0 0 3.3478 -4.7476 -0.3925 N 0 0 0 0 0 0 3.5910 -4.4987 -1.7264 C 0 0 0 0 0 0 2.7027 -4.0881 -2.4691 O 0 0 0 0 0 0 4.8822 -4.7000 -2.2304 N 0 0 0 0 0 0 1.9456 -4.7447 0.1368 C 0 0 2 0 0 0 1.9276 -5.2592 1.0934 H 0 0 0 0 0 0 0.9608 -5.6214 -0.6735 C 0 0 0 0 0 0 1.3915 -3.3488 0.4843 C 0 0 0 0 0 0 0.2574 -3.2540 0.9472 O 0 0 0 0 0 0 2.2118 -2.3059 0.2718 N 0 0 0 0 0 0 1.9926 -0.9183 0.4749 C 0 0 0 0 0 0 2.8374 -0.0234 -0.2164 C 0 0 0 0 0 0 2.6917 1.3676 -0.0507 C 0 0 0 0 0 0 1.7050 1.8749 0.8140 C 0 0 0 0 0 0 0.8654 0.9910 1.5156 C 0 0 0 0 0 0 1.0083 -0.4006 1.3518 C 0 0 0 0 0 0 1.5006 3.8690 1.0528 Br 0 0 0 0 0 0 4.1876 -5.1278 1.9817 C 0 0 0 0 0 0 7.2381 -5.1910 -3.1066 H 0 0 0 0 0 0 7.9374 -4.5832 -1.6010 H 0 0 0 0 0 0 7.5605 -6.3068 -1.7748 H 0 0 0 0 0 0 6.5389 -5.4271 0.5739 H 0 0 0 0 0 0 0.0468 -5.7938 -0.1033 H 0 0 0 0 0 0 0.6510 -5.1577 -1.6093 H 0 0 0 0 0 0 1.3902 -6.5972 -0.8997 H 0 0 0 0 0 0 3.0763 -2.5674 -0.1764 H 0 0 0 0 0 0 3.5985 -0.3947 -0.8873 H 0 0 0 0 0 0 3.3349 2.0497 -0.5866 H 0 0 0 0 0 0 0.1111 1.3822 2.1821 H 0 0 0 0 0 0 0.3549 -1.0514 1.9135 H 0 0 0 0 0 0 3.7354 -6.0823 2.2535 H 0 0 0 0 0 0 5.1277 -5.0449 2.5282 H 0 0 0 0 0 0 3.5515 -4.3151 2.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 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 22 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01994283 > 9_R_5_12_11_10 > -13.4795 > 9.79495e-05 > 1 > 9_R_5_12_11_10 > 9_R_5_12_11_10 > ZINC01994283-766 $$$$ ZINC02087110 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.1787 10.3358 0.9217 C 0 0 0 0 0 0 1.9513 9.4172 0.9147 C 0 0 0 0 0 0 2.3240 7.9307 0.9152 C 0 0 0 0 0 0 1.1202 7.1792 0.9000 O 0 0 0 0 0 0 1.2025 5.8382 0.5845 C 0 0 0 0 0 0 2.3805 5.0776 0.7723 C 0 0 0 0 0 0 2.4017 3.7074 0.4611 C 0 0 0 0 0 0 1.2457 3.0754 -0.0328 C 0 0 0 0 0 0 1.2796 1.6972 -0.3305 C 0 0 0 0 0 0 0.1308 1.0502 -0.8216 C 0 0 0 0 0 0 -1.0551 1.7807 -1.0171 C 0 0 0 0 0 0 -1.0935 3.1573 -0.7224 C 0 0 0 0 0 0 0.0547 3.8220 -0.2263 C 0 0 0 0 0 0 0.0400 5.2106 0.0705 C 0 0 0 0 0 0 -1.1926 6.0075 -0.0922 C 0 0 0 0 0 0 -1.4037 7.0831 -0.8923 C 0 0 0 0 0 0 -0.4247 7.5912 -1.8761 C 0 0 0 0 0 0 0.6426 7.0558 -2.1707 O 0 0 0 0 0 0 -0.7473 8.7334 -2.5058 N 0 0 0 0 0 0 -1.8888 9.4494 -2.3793 C 0 0 0 0 0 0 -2.1545 10.8533 -3.2135 S 0 0 0 0 0 0 -2.8012 8.9258 -1.5276 N 0 0 0 0 0 0 -2.6793 7.8091 -0.7910 C 0 0 0 0 0 0 -3.6189 7.4672 -0.0731 O 0 0 0 0 0 0 3.7926 10.1671 1.8069 H 0 0 0 0 0 0 3.8026 10.1668 0.0434 H 0 0 0 0 0 0 2.8800 11.3844 0.9198 H 0 0 0 0 0 0 1.3420 9.6357 0.0372 H 0 0 0 0 0 0 1.3296 9.6343 1.7840 H 0 0 0 0 0 0 2.9061 7.6902 1.8058 H 0 0 0 0 0 0 2.9300 7.7020 0.0362 H 0 0 0 0 0 0 3.2794 5.5245 1.1673 H 0 0 0 0 0 0 3.3098 3.1425 0.6122 H 0 0 0 0 0 0 2.1867 1.1294 -0.1832 H 0 0 0 0 0 0 0.1601 -0.0057 -1.0486 H 0 0 0 0 0 0 -1.9378 1.2854 -1.3952 H 0 0 0 0 0 0 -2.0179 3.6899 -0.8869 H 0 0 0 0 0 0 -1.9749 5.7238 0.5975 H 0 0 0 0 0 0 -0.0614 9.0837 -3.1576 H 0 0 0 0 0 0 -3.6708 9.4283 -1.4300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 14 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC02087110 > -21.051 > 8.60827e-05 > 1 > ZINC02087110-767 $$$$ ZINC02131933 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -11.8029 -3.1607 1.0387 C 0 0 0 0 0 0 -10.4569 -2.4495 0.8601 C 0 0 0 0 0 0 -10.6159 -0.9385 0.6537 C 0 0 0 0 0 0 -9.3354 -0.3536 0.4970 O 0 0 0 0 0 0 -9.2358 0.9749 0.3013 C 0 0 0 0 0 0 -10.2091 1.7287 0.2501 O 0 0 0 0 0 0 -7.8247 1.4380 0.1536 C 0 0 0 0 0 0 -7.5654 2.8098 -0.0607 C 0 0 0 0 0 0 -6.2462 3.2820 -0.2051 C 0 0 0 0 0 0 -5.1541 2.3839 -0.1418 C 0 0 0 0 0 0 -5.4107 1.0146 0.0797 C 0 0 0 0 0 0 -6.7305 0.5438 0.2236 C 0 0 0 0 0 0 -3.7927 2.7749 -0.2655 N 0 0 0 0 0 0 -3.2575 3.9414 -0.6613 C 0 0 0 0 0 0 -3.8907 4.9345 -1.0123 O 0 0 0 0 0 0 -1.7831 3.9662 -0.6634 C 0 0 0 0 0 0 -0.9129 4.9709 -1.0024 C 0 0 0 0 0 0 0.4032 4.4579 -0.8223 C 0 0 0 0 0 0 0.2188 3.1800 -0.3878 C 0 0 0 0 0 0 -1.0923 2.8486 -0.2802 O 0 0 0 0 0 0 1.7023 1.8866 0.0580 Br 0 0 0 0 0 0 -11.6612 -4.2321 1.1833 H 0 0 0 0 0 0 -12.3399 -2.7768 1.9067 H 0 0 0 0 0 0 -12.4398 -3.0253 0.1638 H 0 0 0 0 0 0 -9.9305 -2.8796 0.0072 H 0 0 0 0 0 0 -9.8315 -2.6332 1.7346 H 0 0 0 0 0 0 -11.1237 -0.4907 1.5095 H 0 0 0 0 0 0 -11.2233 -0.7389 -0.2305 H 0 0 0 0 0 0 -8.3842 3.5140 -0.1145 H 0 0 0 0 0 0 -6.1043 4.3411 -0.3580 H 0 0 0 0 0 0 -4.5967 0.3067 0.1380 H 0 0 0 0 0 0 -6.8902 -0.5120 0.3883 H 0 0 0 0 0 0 -3.1051 2.0689 -0.0533 H 0 0 0 0 0 0 -1.2050 5.9556 -1.3393 H 0 0 0 0 0 0 1.3503 4.9505 -0.9865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC02131933 > 5.01341 > 3.908e-05 > 1 > ZINC02131933-768 $$$$ ZINC02133800 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 6.0648 -1.2091 -4.4569 C 0 0 0 0 0 0 5.8004 -1.0000 -2.9655 C 0 0 0 0 0 0 4.5847 -0.2857 -2.8228 O 0 0 0 0 0 0 4.2446 -0.0402 -1.4699 C 0 0 0 0 0 0 2.9357 0.7559 -1.4424 C 0 0 0 0 0 0 2.4420 1.0357 -0.0107 C 0 0 0 0 0 0 1.1999 1.8230 -0.0037 N 0 0 0 0 0 0 -0.0296 1.1002 -0.0414 C 0 0 0 0 0 0 -1.2153 1.6537 -0.0318 N 0 0 0 0 0 0 -1.2399 3.0559 0.0119 C 0 0 0 0 0 0 -2.3467 3.9641 0.0308 C 0 0 0 0 0 0 -3.7536 3.8448 0.0166 C 0 0 0 0 0 0 -4.5767 4.9875 0.0446 C 0 0 0 0 0 0 -4.0083 6.2757 0.0873 C 0 0 0 0 0 0 -2.6081 6.4302 0.1024 C 0 0 0 0 0 0 -1.7898 5.2873 0.0744 C 0 0 0 0 0 0 -0.4100 5.1305 0.0800 N 0 0 0 0 0 0 0.3064 5.8419 0.1045 H 0 0 0 0 0 0 -0.1009 3.7868 0.0422 C 0 0 0 0 0 0 1.2303 3.1847 0.0346 C 0 0 0 0 0 0 2.2465 3.8805 0.0641 O 0 0 0 0 0 0 -6.5838 4.7777 0.0237 Br 0 0 0 0 0 0 6.9939 -1.7562 -4.6167 H 0 0 0 0 0 0 5.2570 -1.7755 -4.9204 H 0 0 0 0 0 0 6.1440 -0.2537 -4.9759 H 0 0 0 0 0 0 6.6230 -0.4421 -2.5151 H 0 0 0 0 0 0 5.7357 -1.9641 -2.4586 H 0 0 0 0 0 0 5.0383 0.5228 -0.9757 H 0 0 0 0 0 0 4.1250 -0.9854 -0.9377 H 0 0 0 0 0 0 2.1754 0.2071 -1.9995 H 0 0 0 0 0 0 3.0856 1.6976 -1.9731 H 0 0 0 0 0 0 3.2202 1.5632 0.5452 H 0 0 0 0 0 0 2.3016 0.0952 0.5252 H 0 0 0 0 0 0 0.0934 0.0166 -0.0829 H 0 0 0 0 0 0 -4.1982 2.8625 -0.0165 H 0 0 0 0 0 0 -4.6540 7.1420 0.1082 H 0 0 0 0 0 0 -2.1723 7.4170 0.1348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02133800 > -0.239603 > 2.94863e-05 > 1 > ZINC02133800-769 $$$$ ZINC02133842 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.6749 -1.7316 -4.3453 C 0 0 0 0 0 0 5.7838 -1.0411 -2.9828 C 0 0 0 0 0 0 6.9867 -0.0878 -2.9313 C 0 0 0 0 0 0 4.5753 -0.3185 -2.7949 O 0 0 0 0 0 0 4.2576 -0.0352 -1.4414 C 0 0 0 0 0 0 2.9422 0.7500 -1.4182 C 0 0 0 0 0 0 2.4660 1.0665 0.0118 C 0 0 0 0 0 0 1.2177 1.8439 0.0137 N 0 0 0 0 0 0 -0.0062 1.1106 0.0123 C 0 0 0 0 0 0 -1.1961 1.6548 0.0223 N 0 0 0 0 0 0 -1.2317 3.0575 0.0274 C 0 0 0 0 0 0 -2.3457 3.9571 0.0358 C 0 0 0 0 0 0 -3.7517 3.8263 0.0436 C 0 0 0 0 0 0 -4.5837 4.9628 0.0508 C 0 0 0 0 0 0 -4.0254 6.2562 0.0502 C 0 0 0 0 0 0 -2.6265 6.4220 0.0424 C 0 0 0 0 0 0 -1.7992 5.2853 0.0353 C 0 0 0 0 0 0 -0.4183 5.1396 0.0269 N 0 0 0 0 0 0 0.2925 5.8570 0.0221 H 0 0 0 0 0 0 -0.0986 3.7979 0.0223 C 0 0 0 0 0 0 1.2374 3.2064 0.0137 C 0 0 0 0 0 0 2.2480 3.9108 0.0104 O 0 0 0 0 0 0 -6.5891 4.7367 0.0624 Br 0 0 0 0 0 0 5.5507 -1.0036 -5.1474 H 0 0 0 0 0 0 6.5651 -2.3223 -4.5621 H 0 0 0 0 0 0 4.8164 -2.4030 -4.3723 H 0 0 0 0 0 0 5.8878 -1.8122 -2.2172 H 0 0 0 0 0 0 6.8831 0.7132 -3.6639 H 0 0 0 0 0 0 7.0992 0.3723 -1.9504 H 0 0 0 0 0 0 7.9144 -0.6181 -3.1473 H 0 0 0 0 0 0 5.0472 0.5490 -0.9682 H 0 0 0 0 0 0 4.1511 -0.9657 -0.8817 H 0 0 0 0 0 0 2.1793 0.1790 -1.9488 H 0 0 0 0 0 0 3.0767 1.6773 -1.9776 H 0 0 0 0 0 0 3.2474 1.6156 0.5415 H 0 0 0 0 0 0 2.3407 0.1406 0.5760 H 0 0 0 0 0 0 0.1253 0.0273 -0.0009 H 0 0 0 0 0 0 -4.1885 2.8400 0.0437 H 0 0 0 0 0 0 -4.6780 7.1176 0.0556 H 0 0 0 0 0 0 -2.1985 7.4128 0.0416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02133842 > -2.66023 > 8.89783e-05 > 1 > ZINC02133842-770 $$$$ ZINC02172443 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.2568 10.0297 -3.7484 C 0 0 0 0 0 0 -0.3971 11.2105 -2.7991 C 0 0 0 0 0 0 0.2032 12.3936 -3.0252 C 0 0 0 0 0 0 -1.2292 11.0371 -1.5818 C 0 0 0 0 0 0 -1.4097 11.9185 -0.7401 O 0 0 0 0 0 0 -1.7666 9.8106 -1.4948 O 0 0 0 0 0 0 -2.5714 9.4833 -0.3749 C 0 0 0 0 0 0 -2.9941 8.0179 -0.4752 C 0 0 0 0 0 0 -1.8722 7.1903 -0.2129 O 0 0 0 0 0 0 -2.0010 5.8708 -0.3352 C 0 0 0 0 0 0 -3.0472 5.3032 -0.6418 O 0 0 0 0 0 0 -0.7693 5.3022 -0.0598 N 0 0 0 0 0 0 -0.3925 3.9310 -0.0720 C 0 0 0 0 0 0 -1.3113 2.8617 -0.2131 C 0 0 0 0 0 0 -0.8575 1.5279 -0.2088 C 0 0 0 0 0 0 0.5138 1.2472 -0.0607 C 0 0 0 0 0 0 1.4317 2.3026 0.0852 C 0 0 0 0 0 0 0.9799 3.6363 0.0813 C 0 0 0 0 0 0 3.3996 1.9056 0.3017 Br 0 0 0 0 0 0 -1.2318 9.7312 -4.1353 H 0 0 0 0 0 0 0.3796 10.2783 -4.5978 H 0 0 0 0 0 0 0.1866 9.1757 -3.2350 H 0 0 0 0 0 0 0.8149 12.5524 -3.9002 H 0 0 0 0 0 0 0.0944 13.2240 -2.3409 H 0 0 0 0 0 0 -3.4546 10.1234 -0.3733 H 0 0 0 0 0 0 -2.0329 9.6645 0.5566 H 0 0 0 0 0 0 -3.4102 7.8070 -1.4617 H 0 0 0 0 0 0 -3.7710 7.8053 0.2604 H 0 0 0 0 0 0 -0.0517 5.9796 0.1424 H 0 0 0 0 0 0 -2.3716 3.0327 -0.3225 H 0 0 0 0 0 0 -1.5655 0.7194 -0.3182 H 0 0 0 0 0 0 0.8642 0.2253 -0.0570 H 0 0 0 0 0 0 1.7040 4.4291 0.1949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 M END > ZINC02172443 > -22.2142 > 0.000144741 > 1 > ZINC02172443-771 $$$$ ZINC02181818 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2453 -7.8256 0.4400 C 0 0 0 0 0 0 -3.2939 -6.6379 0.6014 C 0 0 0 0 0 0 -3.6318 -5.3567 -0.6356 S 0 0 0 0 0 0 -2.3642 -4.1434 -0.1853 C 0 0 0 0 0 0 -2.4892 -2.8721 -1.0392 C 0 0 0 0 0 0 -1.3795 -1.9505 -0.8203 N 0 0 0 0 0 0 -1.2229 -1.1971 0.2759 C 0 0 0 0 0 0 -1.9915 -1.2360 1.2319 O 0 0 0 0 0 0 -0.0155 -0.3062 0.2677 C 0 0 0 0 0 0 1.2508 -0.8721 -0.0082 C 0 0 0 0 0 0 2.4185 -0.0791 0.0135 C 0 0 0 0 0 0 2.3180 1.2959 0.3115 C 0 0 0 0 0 0 1.0617 1.8668 0.5854 C 0 0 0 0 0 0 -0.1054 1.0780 0.5685 C 0 0 0 0 0 0 -1.6140 1.8648 0.8800 Cl 0 0 0 0 0 0 3.6781 -0.6589 -0.2548 N 0 0 0 0 0 0 3.9703 -1.6306 -1.1276 C 0 0 0 0 0 0 5.2690 -1.9452 -1.1295 N 0 0 0 0 0 0 5.8558 -1.1076 -0.1808 N 0 0 0 0 0 0 4.8573 -0.3639 0.3061 C 0 0 0 0 0 0 -4.1421 -8.2806 -0.5455 H 0 0 0 0 0 0 -4.0407 -8.5941 1.1857 H 0 0 0 0 0 0 -5.2838 -7.5148 0.5578 H 0 0 0 0 0 0 -2.2601 -6.9699 0.4997 H 0 0 0 0 0 0 -3.3987 -6.2076 1.5982 H 0 0 0 0 0 0 -1.3837 -4.6014 -0.3186 H 0 0 0 0 0 0 -2.4686 -3.9022 0.8737 H 0 0 0 0 0 0 -3.4358 -2.3701 -0.8281 H 0 0 0 0 0 0 -2.5079 -3.1372 -2.0967 H 0 0 0 0 0 0 -0.7211 -1.8266 -1.5723 H 0 0 0 0 0 0 1.3242 -1.9321 -0.2057 H 0 0 0 0 0 0 3.1960 1.9255 0.3253 H 0 0 0 0 0 0 0.9875 2.9216 0.8076 H 0 0 0 0 0 0 3.2462 -2.1099 -1.7700 H 0 0 0 0 0 0 4.9965 0.3844 1.0730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 35 1 0 0 0 M END > ZINC02181818 > 8.97583 > 0.000125103 > 1 > ZINC02181818-772 $$$$ ZINC02192407 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.0328 7.9814 -3.6785 C 0 0 0 0 0 0 3.7496 7.1486 -3.5817 C 0 0 0 0 0 0 3.2287 7.0378 -2.1418 C 0 0 0 0 0 0 1.9441 6.2013 -2.0460 C 0 0 0 0 0 0 1.4202 6.0800 -0.6069 C 0 0 0 0 0 0 0.1836 5.2439 -0.5173 C 0 0 0 0 0 0 -1.0523 5.7420 -0.5891 N 0 0 0 0 0 0 -1.8926 4.6502 -0.4918 N 0 0 0 0 0 0 -1.0861 3.5924 -0.3853 C 0 0 0 0 0 0 0.2217 3.9022 -0.4040 N 0 0 0 0 0 0 1.3134 3.0416 -0.3296 N 0 0 0 0 0 0 1.1510 1.6659 -0.2193 C 0 0 0 0 0 0 -0.0601 1.0722 -0.1409 C 0 0 0 0 0 0 -1.6136 1.9249 -0.2312 S 0 0 0 0 0 0 2.3896 0.8797 -0.0837 C 0 0 0 0 0 0 2.4874 -0.1462 0.8824 C 0 0 0 0 0 0 3.6750 -0.8953 1.0000 C 0 0 0 0 0 0 4.7651 -0.6276 0.1511 C 0 0 0 0 0 0 4.6693 0.3885 -0.8181 C 0 0 0 0 0 0 3.4841 1.1412 -0.9378 C 0 0 0 0 0 0 5.9049 -1.3476 0.2653 F 0 0 0 0 0 0 4.8717 8.9993 -3.3217 H 0 0 0 0 0 0 5.8367 7.5419 -3.0872 H 0 0 0 0 0 0 5.3781 8.0446 -4.7109 H 0 0 0 0 0 0 3.9375 6.1524 -3.9847 H 0 0 0 0 0 0 2.9832 7.5967 -4.2162 H 0 0 0 0 0 0 3.0410 8.0377 -1.7470 H 0 0 0 0 0 0 4.0012 6.5970 -1.5100 H 0 0 0 0 0 0 2.1268 5.2052 -2.4513 H 0 0 0 0 0 0 1.1684 6.6476 -2.6709 H 0 0 0 0 0 0 1.1897 7.0709 -0.2133 H 0 0 0 0 0 0 2.1836 5.6620 0.0492 H 0 0 0 0 0 0 2.2320 3.4580 -0.3242 H 0 0 0 0 0 0 -0.1421 0.0008 -0.0286 H 0 0 0 0 0 0 1.6600 -0.3568 1.5446 H 0 0 0 0 0 0 3.7542 -1.6769 1.7410 H 0 0 0 0 0 0 5.5068 0.5821 -1.4718 H 0 0 0 0 0 0 3.4165 1.9047 -1.6988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 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 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02192407 > 14.4657 > 9.88292e-05 > 1 > ZINC02192407-773 $$$$ ZINC02195911 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3678 6.1342 -0.1248 C 0 0 0 0 0 0 2.5707 5.3829 -0.0590 O 0 0 0 0 0 0 2.4870 4.0068 -0.0178 C 0 0 0 0 0 0 1.2585 3.2992 -0.0010 C 0 0 0 0 0 0 1.2480 1.8905 0.0419 C 0 0 0 0 0 0 2.4599 1.1874 0.0686 C 0 0 0 0 0 0 3.6884 1.8738 0.0533 C 0 0 0 0 0 0 3.7085 3.2912 0.0096 C 0 0 0 0 0 0 4.8695 4.0368 -0.0071 O 0 0 0 0 0 0 6.1155 3.3570 -0.0139 C 0 0 0 0 0 0 2.4115 -0.2214 0.1187 N 0 0 0 0 0 0 3.2821 -0.7326 0.1611 H 0 0 0 0 0 0 1.2735 -0.9638 0.1167 C 0 0 0 0 0 0 1.4179 -2.6208 0.2550 S 0 0 0 0 0 0 0.0911 -0.2545 0.0293 N 0 0 0 0 0 0 -0.0314 1.1064 0.0633 C 0 0 0 0 0 0 -1.1138 1.7000 0.1295 O 0 0 0 0 0 0 -1.1488 -0.9459 -0.0710 N 0 0 0 0 0 0 -1.7271 -1.1783 -1.2593 C 0 0 0 0 0 0 -1.2199 -0.8168 -2.3206 O 0 0 0 0 0 0 -2.9968 -1.9367 -1.2598 C 0 0 0 0 0 0 -3.6707 -2.5197 -2.3020 C 0 0 0 0 0 0 -4.8828 -3.1582 -1.9026 C 0 0 0 0 0 0 -5.1239 -3.0484 -0.5575 C 0 0 0 0 0 0 -3.8638 -2.1517 0.2476 S 0 0 0 0 0 0 1.6102 7.1959 -0.1687 H 0 0 0 0 0 0 0.7931 5.8908 -1.0194 H 0 0 0 0 0 0 0.7488 5.9746 0.7591 H 0 0 0 0 0 0 0.3109 3.8164 -0.0216 H 0 0 0 0 0 0 4.6030 1.3024 0.0757 H 0 0 0 0 0 0 6.2480 2.7580 0.8879 H 0 0 0 0 0 0 6.2175 2.7192 -0.8929 H 0 0 0 0 0 0 6.9225 4.0890 -0.0436 H 0 0 0 0 0 0 -1.5007 -1.2368 0.8248 H 0 0 0 0 0 0 -3.3282 -2.5043 -3.3270 H 0 0 0 0 0 0 -5.5250 -3.6655 -2.6089 H 0 0 0 0 0 0 -5.9617 -3.4333 0.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 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 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 M END > ZINC02195911 > -3.1603 > 8.96036e-05 > 1 > ZINC02195911-774 $$$$ ZINC02199757 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1752 1.5109 0.1980 C 0 0 0 0 0 0 -0.6756 1.8274 1.2889 O 0 0 0 0 0 0 -1.9339 1.2635 1.3272 C 0 0 0 0 0 0 -2.4461 0.4123 0.3051 C 0 0 0 0 0 0 -3.7379 -0.1495 0.4048 C 0 0 0 0 0 0 -4.5067 0.1531 1.5400 C 0 0 0 0 0 0 -4.0258 0.9827 2.5297 C 0 0 0 0 0 0 -2.7421 1.5590 2.4561 C 0 0 0 0 0 0 -2.2776 2.3631 3.4643 O 0 0 0 0 0 0 -2.3197 3.7457 3.1529 C 0 0 0 0 0 0 -5.0791 1.1107 3.5382 C 0 0 0 0 0 0 -5.0463 1.7727 4.5739 O 0 0 0 0 0 0 -6.1497 0.3719 3.1122 O 0 0 0 0 0 0 -5.8810 -0.3033 1.9057 C 0 0 1 0 0 0 -5.8984 -1.3799 2.0840 H 0 0 0 0 0 0 -6.8213 0.0083 0.8473 N 0 0 0 0 0 0 -8.1332 -0.3045 0.8729 C 0 0 0 0 0 0 -8.6842 -1.2195 1.8006 C 0 0 0 0 0 0 -10.0633 -1.5072 1.7803 C 0 0 0 0 0 0 -10.9023 -0.8855 0.8357 C 0 0 0 0 0 0 -10.3597 0.0271 -0.0890 C 0 0 0 0 0 0 -8.9821 0.3164 -0.0697 C 0 0 0 0 0 0 -8.2201 1.6350 -1.4008 Br 0 0 0 0 0 0 0.3730 0.4395 0.1438 H 0 0 0 0 0 0 1.1320 2.0155 0.3316 H 0 0 0 0 0 0 -0.2469 1.8511 -0.7485 H 0 0 0 0 0 0 -1.8616 0.1701 -0.5686 H 0 0 0 0 0 0 -4.1254 -0.7977 -0.3682 H 0 0 0 0 0 0 -1.9997 4.3230 4.0200 H 0 0 0 0 0 0 -1.6579 3.9947 2.3230 H 0 0 0 0 0 0 -3.3330 4.0593 2.8978 H 0 0 0 0 0 0 -6.5723 0.7864 0.2480 H 0 0 0 0 0 0 -8.0675 -1.7080 2.5396 H 0 0 0 0 0 0 -10.4777 -2.2054 2.4937 H 0 0 0 0 0 0 -11.9603 -1.1059 0.8217 H 0 0 0 0 0 0 -10.9970 0.5099 -0.8148 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC02199757 > 14_R_13_16_6_15 > 26.8972 > 0.000123472 > 1 > 14_R_13_16_6_15 > 14_R_13_16_6_15 > ZINC02199757-775 $$$$ ZINC02199758 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.4010 5.7058 3.6623 C 0 0 0 0 0 0 -5.9601 5.7755 2.3151 O 0 0 0 0 0 0 -4.7499 5.1999 1.9882 C 0 0 0 0 0 0 -3.9349 4.4971 2.9228 C 0 0 0 0 0 0 -2.6965 3.9404 2.5348 C 0 0 0 0 0 0 -2.2877 4.0975 1.2007 C 0 0 0 0 0 0 -3.0719 4.7664 0.2860 C 0 0 0 0 0 0 -4.3126 5.3301 0.6441 C 0 0 0 0 0 0 -5.0642 6.0103 -0.2787 O 0 0 0 0 0 0 -6.1631 5.2651 -0.7763 C 0 0 0 0 0 0 -2.3740 4.7197 -0.9999 C 0 0 0 0 0 0 -2.7481 5.1930 -2.0714 O 0 0 0 0 0 0 -1.2142 4.0171 -0.8142 O 0 0 0 0 0 0 -1.0398 3.6277 0.5280 C 0 0 2 0 0 0 -0.1635 4.1323 0.9384 H 0 0 0 0 0 0 -0.8752 2.1974 0.6981 N 0 0 0 0 0 0 0.1701 1.4864 0.2277 C 0 0 0 0 0 0 1.3617 2.0920 -0.2355 C 0 0 0 0 0 0 2.4213 1.2977 -0.7166 C 0 0 0 0 0 0 2.3006 -0.1050 -0.7394 C 0 0 0 0 0 0 1.1164 -0.7132 -0.2811 C 0 0 0 0 0 0 0.0564 0.0789 0.1993 C 0 0 0 0 0 0 -1.6405 -0.8106 0.8476 Br 0 0 0 0 0 0 -7.3549 6.2249 3.7545 H 0 0 0 0 0 0 -6.5564 4.6734 3.9779 H 0 0 0 0 0 0 -5.6958 6.1907 4.3387 H 0 0 0 0 0 0 -4.2378 4.3749 3.9509 H 0 0 0 0 0 0 -2.0765 3.4105 3.2437 H 0 0 0 0 0 0 -6.6724 5.8412 -1.5485 H 0 0 0 0 0 0 -5.8303 4.3273 -1.2235 H 0 0 0 0 0 0 -6.8885 5.0407 0.0062 H 0 0 0 0 0 0 -1.7256 1.6686 0.8523 H 0 0 0 0 0 0 1.4819 3.1647 -0.2351 H 0 0 0 0 0 0 3.3277 1.7674 -1.0712 H 0 0 0 0 0 0 3.1135 -0.7135 -1.1098 H 0 0 0 0 0 0 1.0152 -1.7881 -0.2977 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 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 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 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 M END > ZINC02199758 > 14_S_13_16_6_15 > 26.8972 > 7.02727e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC02199758-776 $$$$ ZINC02213527 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.9497 1.8328 5.5672 C 0 0 0 0 0 0 -6.2351 2.9017 6.1694 O 0 0 0 0 0 0 -5.2802 3.5604 5.4236 C 0 0 0 0 0 0 -4.9703 3.2269 4.0809 C 0 0 0 0 0 0 -3.9811 3.9440 3.3771 C 0 0 0 0 0 0 -3.3038 4.9888 4.0111 C 0 0 0 0 0 0 -3.5959 5.3354 5.3438 C 0 0 0 0 0 0 -4.5895 4.6202 6.0595 C 0 0 0 0 0 0 -4.9355 4.8964 7.3663 O 0 0 0 0 0 0 -4.2638 5.9489 8.0413 C 0 0 0 0 0 0 -2.3270 5.6792 3.2739 N 0 0 0 0 0 0 -1.8270 6.4331 3.7234 H 0 0 0 0 0 0 -1.9882 5.4297 1.9825 C 0 0 0 0 0 0 -0.8124 6.4279 1.3446 S 0 0 0 0 0 0 -2.6663 4.3936 1.3556 N 0 0 0 0 0 0 -3.6199 3.6165 1.9578 C 0 0 0 0 0 0 -4.1927 2.6712 1.4076 O 0 0 0 0 0 0 -2.2809 3.9973 -0.0265 C 0 0 0 0 0 0 -1.1328 3.0289 -0.0769 C 0 0 0 0 0 0 -1.0388 1.7940 0.5158 C 0 0 0 0 0 0 0.2022 1.1407 0.2620 C 0 0 0 0 0 0 1.0397 1.8842 -0.5263 C 0 0 0 0 0 0 0.3158 3.4018 -0.9776 S 0 0 0 0 0 0 -7.5182 2.1710 4.6999 H 0 0 0 0 0 0 -6.2817 1.0231 5.2704 H 0 0 0 0 0 0 -7.6597 1.4258 6.2871 H 0 0 0 0 0 0 -5.4792 2.4229 3.5708 H 0 0 0 0 0 0 -3.0535 6.1477 5.8019 H 0 0 0 0 0 0 -4.4278 6.9080 7.5484 H 0 0 0 0 0 0 -4.6540 6.0300 9.0558 H 0 0 0 0 0 0 -3.1928 5.7562 8.1155 H 0 0 0 0 0 0 -2.0578 4.8679 -0.6438 H 0 0 0 0 0 0 -3.1231 3.5577 -0.5638 H 0 0 0 0 0 0 -1.8130 1.3350 1.1137 H 0 0 0 0 0 0 0.4306 0.1619 0.6588 H 0 0 0 0 0 0 2.0325 1.6380 -0.8743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC02213527 > 5.74341 > 4.61626e-05 > 1 > ZINC02213527-777 $$$$ ZINC02216496 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.1025 1.5194 -0.2222 C 0 0 0 0 0 0 -0.0941 -0.0221 -0.0997 C 0 0 1 0 0 0 0.3240 -0.4358 -1.0182 H 0 0 0 0 0 0 0.7367 -0.5616 1.1041 C 0 0 2 0 0 0 0.4007 -0.0290 1.9946 H 0 0 0 0 0 0 2.2488 -0.2580 1.0126 C 0 0 0 0 0 0 2.6851 0.8833 1.1420 O 0 0 0 0 0 0 3.2021 -1.4254 0.7680 C 0 0 0 0 0 0 2.8849 -2.6229 1.6805 C 0 0 0 0 0 0 1.4082 -2.9559 1.6807 C 0 0 0 0 0 0 0.4519 -2.0540 1.3935 C 0 0 0 0 0 0 -0.8864 -2.4228 1.3117 N 0 0 0 0 0 0 -1.8343 -1.6755 0.6282 C 0 0 0 0 0 0 -1.4485 -0.5504 0.0108 N 0 0 0 0 0 0 -2.5151 -0.0427 -0.6540 N 0 0 0 0 0 0 -3.4554 -0.9124 -0.3043 C 0 0 0 0 0 0 -3.1149 -1.9763 0.4779 N 0 0 0 0 0 0 -5.0993 -0.7189 -0.8995 S 0 0 0 0 0 0 -6.0505 -2.0570 -0.1299 C 0 0 0 0 0 0 -7.5103 -1.9562 -0.5430 C 0 0 0 0 0 0 -7.9078 -2.5024 -1.7829 C 0 0 0 0 0 0 -9.2504 -2.4253 -2.2003 C 0 0 0 0 0 0 -10.2060 -1.7977 -1.3797 C 0 0 0 0 0 0 -9.8156 -1.2458 -0.1446 C 0 0 0 0 0 0 -8.4735 -1.3196 0.2776 C 0 0 0 0 0 0 -8.0458 -0.6197 1.7991 Cl 0 0 0 0 0 0 0.8973 1.9233 -0.3763 H 0 0 0 0 0 0 -0.7013 1.8495 -1.0717 H 0 0 0 0 0 0 -0.5156 1.9845 0.6732 H 0 0 0 0 0 0 4.2294 -1.0923 0.9169 H 0 0 0 0 0 0 3.1100 -1.7171 -0.2780 H 0 0 0 0 0 0 3.2055 -2.4270 2.7046 H 0 0 0 0 0 0 3.4408 -3.4948 1.3350 H 0 0 0 0 0 0 1.1517 -3.9835 1.9000 H 0 0 0 0 0 0 -1.1881 -3.3323 1.6282 H 0 0 0 0 0 0 -5.6405 -3.0146 -0.4514 H 0 0 0 0 0 0 -5.9318 -2.0181 0.9524 H 0 0 0 0 0 0 -7.1775 -2.9778 -2.4219 H 0 0 0 0 0 0 -9.5458 -2.8440 -3.1519 H 0 0 0 0 0 0 -11.2364 -1.7347 -1.6982 H 0 0 0 0 0 0 -10.5473 -0.7591 0.4835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC02216496 > 2_S_14_4_1_3 > 4_S_6_11_2_5 > 13.3483 > 0.000117751 > 1 > 2_S_14_4_1_3 > 4_S_6_11_2_5 > 2_S_14_4_1_3 > 4_S_6_11_2_5 > ZINC02216496-778 $$$$ ZINC02217197 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.2207 -0.2826 -1.1828 C 0 0 0 0 0 0 2.3582 0.6772 0.0128 C 0 0 0 0 0 0 3.7728 1.2702 0.0719 C 0 0 0 0 0 0 1.2995 1.7962 -0.0088 C 0 0 0 0 0 0 -0.0482 1.2467 -0.0156 N 0 0 0 0 0 0 -1.1659 1.9867 -0.0075 C 0 0 0 0 0 0 -1.1120 3.2160 0.0199 O 0 0 0 0 0 0 -2.4120 1.2122 -0.0358 C 0 0 0 0 0 0 -3.6775 1.6599 -0.0072 C 0 0 0 0 0 0 -4.6017 0.6047 -0.0747 N 0 0 0 0 0 0 -4.0555 -0.6508 -0.1407 C 0 0 0 0 0 0 -4.8275 -2.1308 -0.1903 S 0 0 0 0 0 0 -2.3076 -0.5355 -0.1438 S 0 0 0 0 0 0 -6.0011 0.8812 -0.0066 C 0 0 0 0 0 0 -6.5522 1.4386 1.1693 C 0 0 0 0 0 0 -7.9274 1.7340 1.2374 C 0 0 0 0 0 0 -8.7586 1.4790 0.1297 C 0 0 0 0 0 0 -8.2140 0.9311 -1.0478 C 0 0 0 0 0 0 -6.8387 0.6358 -1.1185 C 0 0 0 0 0 0 -4.0740 2.9894 0.0511 N 0 0 0 0 0 0 1.2594 -0.7960 -1.1881 H 0 0 0 0 0 0 2.3171 0.2500 -2.1297 H 0 0 0 0 0 0 2.9930 -1.0523 -1.1580 H 0 0 0 0 0 0 2.2148 0.0953 0.9250 H 0 0 0 0 0 0 3.8940 1.9151 0.9430 H 0 0 0 0 0 0 4.5280 0.4864 0.1395 H 0 0 0 0 0 0 3.9919 1.8668 -0.8145 H 0 0 0 0 0 0 1.4317 2.4302 -0.8878 H 0 0 0 0 0 0 1.4152 2.4427 0.8636 H 0 0 0 0 0 0 -0.1425 0.2445 -0.0397 H 0 0 0 0 0 0 -5.9180 1.6395 2.0213 H 0 0 0 0 0 0 -8.3449 2.1551 2.1405 H 0 0 0 0 0 0 -9.8143 1.7030 0.1830 H 0 0 0 0 0 0 -8.8516 0.7353 -1.8977 H 0 0 0 0 0 0 -6.4307 0.2175 -2.0276 H 0 0 0 0 0 0 -3.3862 3.7376 0.0393 H 0 0 0 0 0 0 -5.0450 3.2691 -0.0130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02217197 > 52.4991 > 5.21799e-05 > 1 > ZINC02217197-779 $$$$ ZINC02229739 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1655 1.0870 0.1886 C 0 0 0 0 0 0 -0.6958 1.5813 1.3650 C 0 0 0 0 0 0 -2.0826 1.0658 1.3002 N 0 0 0 0 0 0 -3.0087 1.8081 0.6276 C 0 0 0 0 0 0 -2.7633 2.8746 0.0610 O 0 0 0 0 0 0 -4.4012 1.2670 0.5892 C 0 0 0 0 0 0 -5.4633 1.9160 -0.0575 C 0 0 0 0 0 0 -6.7028 1.3896 -0.0671 N 0 0 0 0 0 0 -6.8594 0.2354 0.5680 C 0 0 0 0 0 0 -5.9222 -0.4599 1.2028 N 0 0 0 0 0 0 -4.6830 0.0575 1.2182 C 0 0 0 0 0 0 -3.6189 -0.5891 1.8619 N 0 0 0 0 0 0 -3.8151 -1.4674 2.3165 H 0 0 0 0 0 0 -2.3571 -0.1284 1.9145 C 0 0 0 0 0 0 -1.5069 -0.7947 2.5049 O 0 0 0 0 0 0 -8.4797 -0.4991 0.5655 S 0 0 0 0 0 0 -9.5074 0.8625 -0.0583 C 0 0 0 0 0 0 -10.9722 0.4553 -0.0306 C 0 0 0 0 0 0 -11.5057 -0.2544 -1.1284 C 0 0 0 0 0 0 -12.8573 -0.6497 -1.1346 C 0 0 0 0 0 0 -13.6849 -0.3394 -0.0393 C 0 0 0 0 0 0 -13.1578 0.3628 1.0613 C 0 0 0 0 0 0 -11.8061 0.7602 1.0729 C 0 0 0 0 0 0 -11.2051 1.6124 2.4514 Cl 0 0 0 0 0 0 0.2377 -0.0012 0.1759 H 0 0 0 0 0 0 1.1798 1.4809 0.2617 H 0 0 0 0 0 0 -0.2427 1.4109 -0.7696 H 0 0 0 0 0 0 -0.2172 1.2992 2.3049 H 0 0 0 0 0 0 -0.6843 2.6729 1.3852 H 0 0 0 0 0 0 -5.3305 2.8571 -0.5712 H 0 0 0 0 0 0 -9.3337 1.7616 0.5326 H 0 0 0 0 0 0 -9.2089 1.0991 -1.0799 H 0 0 0 0 0 0 -10.8742 -0.5028 -1.9692 H 0 0 0 0 0 0 -13.2577 -1.1939 -1.9782 H 0 0 0 0 0 0 -14.7217 -0.6431 -0.0403 H 0 0 0 0 0 0 -13.7908 0.5968 1.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 M END > ZINC02229739 > -112.518 > 0.000111684 > 1 > ZINC02229739-780 $$$$ ZINC02241025 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.1944 -1.1571 -0.3243 C 0 0 0 0 0 0 -5.0392 -0.3201 0.2616 C 0 0 2 0 0 0 -4.1285 -0.9082 0.1365 H 0 0 0 0 0 0 -5.2389 -0.1328 1.7796 C 0 0 0 0 0 0 -4.0720 0.6315 2.4157 C 0 0 0 0 0 0 -3.8972 1.9998 1.7471 C 0 0 0 0 0 0 -3.6909 1.8735 0.2226 C 0 0 2 0 0 0 -3.7039 2.8717 -0.2142 H 0 0 0 0 0 0 -4.8132 1.0403 -0.4677 C 0 0 1 0 0 0 -4.5157 0.8421 -1.9807 C 0 0 0 0 0 0 -4.1077 2.0597 -2.6649 N 0 0 0 0 0 0 -2.9188 2.4253 -3.1471 C 0 0 0 0 0 0 -2.9186 3.6285 -3.7036 N 0 0 0 0 0 0 -4.2295 3.9703 -3.5289 C 0 0 0 0 0 0 -4.9840 3.0675 -2.8990 N 0 0 0 0 0 0 -6.0104 1.7954 -0.3958 O 0 0 0 0 0 0 -2.4471 1.2271 -0.0533 O 0 0 0 0 0 0 -1.2673 1.9395 -0.0202 C 0 0 0 0 0 0 -1.1582 3.3207 0.2825 C 0 0 0 0 0 0 0.0999 3.9546 0.2736 C 0 0 0 0 0 0 1.2602 3.2216 -0.0343 C 0 0 0 0 0 0 1.1622 1.8509 -0.3330 C 0 0 0 0 0 0 -0.0955 1.2177 -0.3248 C 0 0 0 0 0 0 2.7984 4.0004 -0.0431 Cl 0 0 0 0 0 0 -7.1403 -0.6162 -0.2770 H 0 0 0 0 0 0 -6.0169 -1.4297 -1.3636 H 0 0 0 0 0 0 -6.3225 -2.0874 0.2291 H 0 0 0 0 0 0 -5.3416 -1.1032 2.2662 H 0 0 0 0 0 0 -6.1717 0.4025 1.9650 H 0 0 0 0 0 0 -3.1518 0.0531 2.3227 H 0 0 0 0 0 0 -4.2509 0.7606 3.4837 H 0 0 0 0 0 0 -3.0655 2.5309 2.2082 H 0 0 0 0 0 0 -4.7847 2.6050 1.9362 H 0 0 0 0 0 0 -3.7168 0.1094 -2.1028 H 0 0 0 0 0 0 -5.3820 0.4380 -2.5049 H 0 0 0 0 0 0 -2.0352 1.8062 -3.0775 H 0 0 0 0 0 0 -4.6369 4.9132 -3.8649 H 0 0 0 0 0 0 -5.9582 2.4602 -1.0756 H 0 0 0 0 0 0 -2.0179 3.9235 0.5291 H 0 0 0 0 0 0 0.1765 5.0071 0.5037 H 0 0 0 0 0 0 2.0527 1.2865 -0.5674 H 0 0 0 0 0 0 -0.1623 0.1642 -0.5534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02241025 > 2_R_9_4_1_3 > 7_R_17_9_6_8 > 9_S_16_7_10_2 > 15.1007 > 7.68626e-05 > 1 > 2_R_9_4_1_3 > 7_R_17_9_6_8 > 9_S_16_7_10_2 > 2_R_9_4_1_3 > 7_R_17_9_6_8 > 9_S_16_7_10_2 > ZINC02241025-781 $$$$ ZINC02241885 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.5637 3.4738 0.2293 C 0 0 0 0 0 0 1.3716 1.9711 0.1096 C 0 0 0 0 0 0 0.0582 1.4704 -0.0219 C 0 0 0 0 0 0 -0.1895 0.0864 -0.1280 C 0 0 0 0 0 0 0.9060 -0.8053 -0.1232 C 0 0 0 0 0 0 2.2168 -0.3135 0.0074 C 0 0 0 0 0 0 2.4693 1.0709 0.1276 C 0 0 0 0 0 0 3.9177 1.5439 0.2694 C 0 0 0 0 0 0 4.5647 0.9928 1.5495 C 0 0 0 0 0 0 4.7448 1.1958 -0.9777 C 0 0 0 0 0 0 -1.5420 -0.3253 -0.2805 N 0 0 0 0 0 0 -2.1006 -1.5292 -0.0459 C 0 0 0 0 0 0 -1.4756 -2.4837 0.4106 O 0 0 0 0 0 0 -3.5330 -1.5889 -0.3508 C 0 0 0 0 0 0 -4.2786 -2.7661 0.0420 C 0 0 0 0 0 0 -5.5899 -2.8723 -0.2289 C 0 0 0 0 0 0 -6.3161 -1.7881 -0.9376 C 0 0 0 0 0 0 -7.5154 -1.8479 -1.1980 O 0 0 0 0 0 0 -5.5544 -0.6933 -1.2902 O 0 0 0 0 0 0 -4.2078 -0.6153 -1.0015 C 0 0 0 0 0 0 -6.4687 -4.5434 0.3747 Br 0 0 0 0 0 0 2.0431 3.7228 1.1764 H 0 0 0 0 0 0 2.1828 3.8461 -0.5874 H 0 0 0 0 0 0 0.6128 4.0056 0.1913 H 0 0 0 0 0 0 -0.7698 2.1637 -0.0332 H 0 0 0 0 0 0 0.7689 -1.8714 -0.2253 H 0 0 0 0 0 0 3.0364 -1.0166 0.0126 H 0 0 0 0 0 0 3.9449 2.6276 0.3594 H 0 0 0 0 0 0 5.5767 1.3780 1.6756 H 0 0 0 0 0 0 3.9905 1.2829 2.4301 H 0 0 0 0 0 0 4.6262 -0.0954 1.5389 H 0 0 0 0 0 0 4.2986 1.6303 -1.8728 H 0 0 0 0 0 0 5.7608 1.5828 -0.8959 H 0 0 0 0 0 0 4.8145 0.1190 -1.1319 H 0 0 0 0 0 0 -2.1803 0.4025 -0.5483 H 0 0 0 0 0 0 -3.7799 -3.5741 0.5593 H 0 0 0 0 0 0 -3.7883 0.3071 -1.3745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 M END > ZINC02241885 > 12.225 > 5.06559e-05 > 1 > ZINC02241885-782 $$$$ ZINC02265634 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.9018 9.5101 1.7667 C 0 0 0 0 0 0 -1.8423 8.0310 1.8876 N 0 0 0 0 0 0 -1.0449 7.3493 1.0084 C 0 0 0 0 0 0 -0.3859 7.9474 0.1517 O 0 0 0 0 0 0 -1.0083 5.8819 1.1082 C 0 0 0 0 0 0 -0.2993 5.1697 0.1947 C 0 0 0 0 0 0 -0.2065 3.7038 0.0481 C 0 0 0 0 0 0 -1.3560 2.9795 -0.3575 C 0 0 0 0 0 0 -1.2654 1.5768 -0.5300 C 0 0 0 0 0 0 -0.0481 0.9076 -0.3171 C 0 0 0 0 0 0 1.0986 1.6276 0.0641 C 0 0 0 0 0 0 1.0285 3.0311 0.2436 C 0 0 0 0 0 0 2.2002 3.7276 0.6260 C 0 0 0 0 0 0 3.4218 3.0561 0.8290 C 0 0 0 0 0 0 3.4715 1.6535 0.6446 C 0 0 0 0 0 0 2.3156 0.9469 0.2648 C 0 0 0 0 0 0 4.5007 3.8281 1.2010 O 0 0 0 0 0 0 5.7480 3.1820 1.4085 C 0 0 0 0 0 0 -2.5173 3.6971 -0.5710 O 0 0 0 0 0 0 -3.7122 2.9810 -0.8447 C 0 0 0 0 0 0 -1.7507 5.2688 2.2168 C 0 0 0 0 0 0 -1.7505 4.0750 2.5124 O 0 0 0 0 0 0 -2.4797 6.0941 2.9707 N 0 0 0 0 0 0 -2.5946 7.4356 2.8755 C 0 0 0 0 0 0 -3.6127 8.1890 3.9658 S 0 0 0 0 0 0 -1.5807 9.9869 2.6944 H 0 0 0 0 0 0 -1.2806 9.9468 0.9840 H 0 0 0 0 0 0 -2.9200 9.8382 1.5513 H 0 0 0 0 0 0 0.2163 5.7053 -0.5898 H 0 0 0 0 0 0 -2.1167 0.9872 -0.8318 H 0 0 0 0 0 0 0.0005 -0.1627 -0.4545 H 0 0 0 0 0 0 2.1845 4.7965 0.7747 H 0 0 0 0 0 0 4.3834 1.0952 0.7888 H 0 0 0 0 0 0 2.3698 -0.1232 0.1286 H 0 0 0 0 0 0 6.0997 2.6928 0.4991 H 0 0 0 0 0 0 6.4942 3.9238 1.6927 H 0 0 0 0 0 0 5.6883 2.4493 2.2144 H 0 0 0 0 0 0 -4.5416 3.6835 -0.9239 H 0 0 0 0 0 0 -3.6461 2.4424 -1.7908 H 0 0 0 0 0 0 -3.9497 2.2802 -0.0429 H 0 0 0 0 0 0 -3.0039 5.6567 3.7121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 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 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 16 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 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC02265634 > -7.84615 > 8.10337e-05 > 1 > ZINC02265634-783 $$$$ ZINC02294241 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.3484 -0.6754 -0.6222 C 0 0 0 0 0 0 0.0775 -0.1129 -0.3915 C 0 0 0 0 0 0 -0.0484 1.2528 -0.0763 C 0 0 0 0 0 0 1.1099 2.0712 -0.0231 C 0 0 0 0 0 0 2.3780 1.5019 -0.2440 C 0 0 0 0 0 0 2.5109 0.1262 -0.5315 C 0 0 0 0 0 0 3.8744 -0.4500 -0.7815 C 0 0 0 0 0 0 4.7532 0.2194 -1.3219 O 0 0 0 0 0 0 4.0556 -1.6962 -0.3177 N 0 0 0 0 0 0 5.2141 -2.3914 -0.4255 N 0 0 0 0 0 0 5.2346 -3.5838 0.0511 C 0 0 0 0 0 0 6.4241 -4.4545 0.0048 C 0 0 0 0 0 0 6.1757 -5.8433 -0.1400 C 0 0 0 0 0 0 7.2680 -6.7200 -0.2038 C 0 0 0 0 0 0 8.5644 -6.2654 -0.1224 C 0 0 0 0 0 0 8.8531 -4.9032 0.0356 C 0 0 0 0 0 0 7.7759 -3.9888 0.1059 C 0 0 0 0 0 0 8.1828 -2.3265 0.3664 Cl 0 0 0 0 0 0 9.4212 -7.3140 -0.2095 O 0 0 0 0 0 0 8.6171 -8.4564 -0.3569 C 0 0 0 0 0 0 7.2663 -8.0691 -0.3463 O 0 0 0 0 0 0 1.0220 3.4171 0.2492 O 0 0 0 0 0 0 -0.2834 3.9623 0.0969 C 0 0 0 0 0 0 -1.3040 3.0454 0.7890 C 0 0 0 0 0 0 -1.3023 1.7686 0.1594 O 0 0 0 0 0 0 1.4174 -1.7218 -0.8813 H 0 0 0 0 0 0 -0.8080 -0.7280 -0.4554 H 0 0 0 0 0 0 3.2577 2.1289 -0.1997 H 0 0 0 0 0 0 3.2966 -2.1506 0.1628 H 0 0 0 0 0 0 4.3297 -4.0060 0.4912 H 0 0 0 0 0 0 5.1713 -6.2332 -0.2149 H 0 0 0 0 0 0 9.8746 -4.5617 0.1117 H 0 0 0 0 0 0 8.8504 -8.9485 -1.3021 H 0 0 0 0 0 0 8.8080 -9.1477 0.4650 H 0 0 0 0 0 0 -0.3040 4.9580 0.5400 H 0 0 0 0 0 0 -0.5173 4.0744 -0.9628 H 0 0 0 0 0 0 -1.0703 2.9361 1.8490 H 0 0 0 0 0 0 -2.3050 3.4713 0.7207 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 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 32 1 0 0 0 17 18 1 0 0 0 19 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 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02294241 > 38.4595 > 5.43013e-05 > 1 > ZINC02294241-784 $$$$ ZINC02309223 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2958 13.4774 1.9152 C 0 0 0 0 0 0 0.1784 11.9721 1.7876 C 0 0 0 0 0 0 -1.0784 11.3766 1.5584 C 0 0 0 0 0 0 -1.1910 9.9771 1.4439 C 0 0 0 0 0 0 -0.0445 9.1573 1.5592 C 0 0 0 0 0 0 1.2112 9.7588 1.7929 C 0 0 0 0 0 0 1.3227 11.1575 1.9064 C 0 0 0 0 0 0 2.8648 8.6078 1.9722 Br 0 0 0 0 0 0 -0.0948 7.8130 1.4585 N 0 0 0 0 0 0 -1.3133 7.0295 1.5123 C 0 0 1 0 0 0 -1.9926 7.3851 0.7357 H 0 0 0 0 0 0 -1.0137 5.5774 1.3328 C 0 0 0 0 0 0 -0.3270 4.9291 0.2938 C 0 0 0 0 0 0 -0.1880 3.5253 0.3603 C 0 0 0 0 0 0 -0.7289 2.7841 1.4509 C 0 0 0 0 0 0 -1.4070 3.4719 2.4911 C 0 0 0 0 0 0 -1.5322 4.8723 2.3972 C 0 0 0 0 0 0 -2.1476 5.8440 3.3027 C 0 0 0 0 0 0 -2.7107 5.6172 4.3721 O 0 0 0 0 0 0 -1.9635 7.0870 2.7603 O 0 0 0 0 0 0 -1.9509 2.7903 3.5487 O 0 0 0 0 0 0 -0.9969 2.3969 4.5212 C 0 0 0 0 0 0 -0.6353 1.4122 1.5602 O 0 0 0 0 0 0 -0.0067 0.6910 0.5119 C 0 0 0 0 0 0 0.1317 13.7819 2.9492 H 0 0 0 0 0 0 1.2847 13.8209 1.6095 H 0 0 0 0 0 0 -0.4416 13.9800 1.2885 H 0 0 0 0 0 0 -1.9643 11.9897 1.4721 H 0 0 0 0 0 0 -2.1685 9.5525 1.2730 H 0 0 0 0 0 0 2.2927 11.5963 2.0875 H 0 0 0 0 0 0 0.7569 7.3271 1.7138 H 0 0 0 0 0 0 0.0799 5.4914 -0.5345 H 0 0 0 0 0 0 0.3372 3.0362 -0.4451 H 0 0 0 0 0 0 -1.5070 1.9202 5.3579 H 0 0 0 0 0 0 -0.2776 1.6835 4.1180 H 0 0 0 0 0 0 -0.4535 3.2599 4.9085 H 0 0 0 0 0 0 -0.0368 -0.3740 0.7415 H 0 0 0 0 0 0 1.0410 0.9751 0.4051 H 0 0 0 0 0 0 -0.5220 0.8375 -0.4383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 20 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 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC02309223 > 10_R_20_9_12_11 > 26.8722 > 0.000111865 > 1 > 10_R_20_9_12_11 > 10_R_20_9_12_11 > ZINC02309223-785 $$$$ ZINC02313343 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.6755 -1.7334 -4.3401 C 0 0 0 0 0 0 5.7834 -1.0409 -2.9786 C 0 0 0 0 0 0 6.9853 -0.0864 -2.9282 C 0 0 0 0 0 0 4.5742 -0.3194 -2.7917 O 0 0 0 0 0 0 4.2560 -0.0348 -1.4387 C 0 0 0 0 0 0 2.9399 0.7494 -1.4165 C 0 0 0 0 0 0 2.4632 1.0669 0.0131 C 0 0 0 0 0 0 1.2144 1.8434 0.0140 N 0 0 0 0 0 0 -0.0089 1.1093 0.0130 C 0 0 0 0 0 0 -1.1993 1.6525 0.0225 N 0 0 0 0 0 0 -1.2360 3.0552 0.0266 C 0 0 0 0 0 0 -2.3507 3.9541 0.0342 C 0 0 0 0 0 0 -3.7566 3.8224 0.0419 C 0 0 0 0 0 0 -4.5899 4.9585 0.0482 C 0 0 0 0 0 0 -4.0318 6.2523 0.0468 C 0 0 0 0 0 0 -2.6330 6.4187 0.0390 C 0 0 0 0 0 0 -1.8051 5.2826 0.0328 C 0 0 0 0 0 0 -0.4240 5.1379 0.0247 N 0 0 0 0 0 0 0.2860 5.8560 0.0195 H 0 0 0 0 0 0 -0.1033 3.7964 0.0211 C 0 0 0 0 0 0 1.2331 3.2059 0.0131 C 0 0 0 0 0 0 2.2433 3.9109 0.0093 O 0 0 0 0 0 0 -6.3027 4.7642 0.0579 Cl 0 0 0 0 0 0 5.5506 -1.0065 -5.1432 H 0 0 0 0 0 0 6.5663 -2.3234 -4.5561 H 0 0 0 0 0 0 4.8177 -2.4057 -4.3664 H 0 0 0 0 0 0 5.8882 -1.8110 -2.2120 H 0 0 0 0 0 0 6.8810 0.7136 -3.6618 H 0 0 0 0 0 0 7.0973 0.3751 -1.9479 H 0 0 0 0 0 0 7.9136 -0.6160 -3.1433 H 0 0 0 0 0 0 5.0450 0.5506 -0.9660 H 0 0 0 0 0 0 4.1501 -0.9647 -0.8778 H 0 0 0 0 0 0 2.1776 0.1773 -1.9466 H 0 0 0 0 0 0 3.0737 1.6763 -1.9767 H 0 0 0 0 0 0 3.2441 1.6171 0.5425 H 0 0 0 0 0 0 2.3385 0.1415 0.5781 H 0 0 0 0 0 0 0.1233 0.0260 0.0006 H 0 0 0 0 0 0 -4.1908 2.8349 0.0426 H 0 0 0 0 0 0 -4.6830 7.1148 0.0515 H 0 0 0 0 0 0 -2.2056 7.4096 0.0376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02313343 > -2.45855 > 9.79012e-05 > 1 > ZINC02313343-786 $$$$ ZINC02319147 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.5723 12.2032 1.5209 C 0 0 0 0 0 0 -7.8725 11.6116 0.1345 C 0 0 0 0 0 0 -7.2392 10.2499 -0.0991 C 0 0 0 0 0 0 -7.9336 9.2295 -0.6339 C 0 0 0 0 0 0 -5.9130 10.1604 0.2904 N 0 0 0 0 0 0 -5.1677 8.9915 0.1946 N 0 0 0 0 0 0 -3.9145 8.9331 0.6587 C 0 0 0 0 0 0 -3.3705 9.9051 1.1826 O 0 0 0 0 0 0 -3.1594 7.6107 0.5217 C 0 0 0 0 0 0 -4.1080 6.2606 -0.2643 S 0 0 0 0 0 0 -2.8948 4.9862 -0.2115 C 0 0 0 0 0 0 -1.6664 5.1402 0.2964 N 0 0 0 0 0 0 -0.9580 3.9487 0.1864 C 0 0 0 0 0 0 0.3681 3.7159 0.6092 C 0 0 0 0 0 0 0.9798 2.4577 0.4420 C 0 0 0 0 0 0 0.2666 1.4018 -0.1571 C 0 0 0 0 0 0 -1.0580 1.6031 -0.5892 C 0 0 0 0 0 0 -1.6589 2.8641 -0.4172 C 0 0 0 0 0 0 -3.2803 3.3873 -0.8590 S 0 0 0 0 0 0 -8.1220 13.1329 1.6692 H 0 0 0 0 0 0 -7.8685 11.5148 2.3132 H 0 0 0 0 0 0 -6.5138 12.4298 1.6493 H 0 0 0 0 0 0 -7.5374 12.2941 -0.6478 H 0 0 0 0 0 0 -8.9543 11.5270 0.0201 H 0 0 0 0 0 0 -8.9687 9.3549 -0.9172 H 0 0 0 0 0 0 -7.5003 8.2558 -0.8029 H 0 0 0 0 0 0 -5.4318 10.9454 0.7182 H 0 0 0 0 0 0 -5.6180 8.1961 -0.2352 H 0 0 0 0 0 0 -2.8455 7.2958 1.5172 H 0 0 0 0 0 0 -2.2539 7.7965 -0.0564 H 0 0 0 0 0 0 0.9145 4.5254 1.0683 H 0 0 0 0 0 0 1.9972 2.3032 0.7739 H 0 0 0 0 0 0 0.7386 0.4362 -0.2845 H 0 0 0 0 0 0 -1.6140 0.7995 -1.0501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 M END > ZINC02319147 > -27.8798 > 0.000108888 > 1 > ZINC02319147-787 $$$$ ZINC02334601 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.5435 -0.9065 0.7893 C 0 0 0 0 0 0 7.9158 0.0885 -0.0067 O 0 0 0 0 0 0 6.5488 0.2233 0.0874 C 0 0 0 0 0 0 5.9252 1.0756 -0.8454 C 0 0 0 0 0 0 4.5288 1.2557 -0.8377 C 0 0 0 0 0 0 3.7362 0.5835 0.1113 C 0 0 0 0 0 0 4.3526 -0.2473 1.0680 C 0 0 0 0 0 0 5.7483 -0.4337 1.0544 C 0 0 0 0 0 0 2.2855 0.7285 0.0859 C 0 0 0 0 0 0 1.5601 1.8576 0.3812 C 0 0 0 0 0 0 -0.1628 1.6661 0.2532 S 0 0 0 0 0 0 0.0332 -0.0074 -0.2419 C 0 0 0 0 0 0 1.4122 -0.3751 -0.2969 C 0 0 0 0 0 0 1.6307 -1.7150 -0.7110 C 0 0 0 0 0 0 0.5859 -2.5158 -0.9943 N 0 0 0 0 0 0 -0.6477 -2.0299 -0.8901 C 0 0 0 0 0 0 -1.0290 -0.8083 -0.5300 N 0 0 0 0 0 0 2.8639 -2.2358 -0.8347 N 0 0 0 0 0 0 3.2245 -3.5992 -1.1860 C 0 0 0 0 0 0 4.7269 -3.8494 -0.9891 C 0 0 0 0 0 0 5.1341 -5.2838 -1.3476 C 0 0 0 0 0 0 6.5183 -5.4488 -1.1154 O 0 0 0 0 0 0 8.4654 -0.6735 1.8519 H 0 0 0 0 0 0 8.1192 -1.8944 0.6029 H 0 0 0 0 0 0 9.6034 -0.9511 0.5396 H 0 0 0 0 0 0 6.5271 1.5852 -1.5835 H 0 0 0 0 0 0 4.0673 1.8974 -1.5742 H 0 0 0 0 0 0 3.7521 -0.7610 1.8053 H 0 0 0 0 0 0 6.1808 -1.0882 1.7954 H 0 0 0 0 0 0 1.9556 2.8160 0.6861 H 0 0 0 0 0 0 -1.4443 -2.7182 -1.1314 H 0 0 0 0 0 0 3.6210 -1.5923 -0.6372 H 0 0 0 0 0 0 2.6447 -4.2899 -0.5715 H 0 0 0 0 0 0 2.9398 -3.7819 -2.2232 H 0 0 0 0 0 0 5.3005 -3.1494 -1.5988 H 0 0 0 0 0 0 4.9967 -3.6491 0.0490 H 0 0 0 0 0 0 4.5772 -6.0023 -0.7441 H 0 0 0 0 0 0 4.9125 -5.4933 -2.3952 H 0 0 0 0 0 0 6.7695 -6.3279 -1.3590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02334601 > -34.1402 > 8.99341e-05 > 1 > ZINC02334601-788 $$$$ ZINC02349727 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 9.0073 0.7149 -1.8033 C 0 0 0 0 0 0 9.6750 0.1540 -0.6988 C 0 0 0 0 0 0 8.9405 -0.2573 0.4299 C 0 0 0 0 0 0 7.5393 -0.1136 0.4606 C 0 0 0 0 0 0 6.8633 0.4448 -0.6520 C 0 0 0 0 0 0 7.6069 0.8602 -1.7782 C 0 0 0 0 0 0 5.3533 0.6218 -0.6627 C 0 0 0 0 0 0 4.9291 2.3188 -0.1853 S 0 0 0 0 0 0 3.1710 2.3796 -0.1888 C 0 0 0 0 0 0 2.4329 1.2950 -0.5658 N 0 0 0 0 0 0 1.2362 1.8373 -0.4027 C 0 0 0 0 0 0 1.2569 3.1045 0.0149 N 0 0 0 0 0 0 2.5426 3.4986 0.1558 N 0 0 0 0 0 0 0.1240 3.9795 0.2024 C 0 0 0 0 0 0 -1.1590 3.1523 0.4861 C 0 0 1 0 0 0 -1.1729 2.9088 1.5487 H 0 0 0 0 0 0 -2.4229 4.0000 0.2244 C 0 0 0 0 0 0 -2.4066 5.2219 0.3595 O 0 0 0 0 0 0 -3.7198 3.2954 -0.1926 C 0 0 0 0 0 0 -3.6976 1.7598 -0.0478 C 0 0 0 0 0 0 -2.3728 1.1607 -0.4646 C 0 0 0 0 0 0 -1.2102 1.7994 -0.2575 C 0 0 0 0 0 0 0.0084 1.2333 -0.6255 N 0 0 0 0 0 0 6.6863 -0.6280 1.8733 Cl 0 0 0 0 0 0 9.5689 1.0378 -2.6684 H 0 0 0 0 0 0 10.7496 0.0435 -0.7140 H 0 0 0 0 0 0 9.4527 -0.6829 1.2802 H 0 0 0 0 0 0 7.1014 1.3000 -2.6259 H 0 0 0 0 0 0 4.8575 -0.0833 0.0037 H 0 0 0 0 0 0 4.9652 0.4269 -1.6627 H 0 0 0 0 0 0 0.3307 4.6674 1.0230 H 0 0 0 0 0 0 0.0157 4.5756 -0.7049 H 0 0 0 0 0 0 -4.5515 3.7168 0.3723 H 0 0 0 0 0 0 -3.8936 3.5546 -1.2369 H 0 0 0 0 0 0 -3.9080 1.4659 0.9812 H 0 0 0 0 0 0 -4.4863 1.3301 -0.6659 H 0 0 0 0 0 0 -2.4025 0.1838 -0.9278 H 0 0 0 0 0 0 0.0395 0.3040 -1.0175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 22 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 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 M END > ZINC02349727 > 15_R_17_22_14_16 > 4.06777 > 0.000106164 > 1 > 15_R_17_22_14_16 > 15_R_17_22_14_16 > ZINC02349727-789 $$$$ ZINC02353769 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.3961 -0.4902 2.6618 C 0 0 0 0 0 0 -0.0281 -0.7754 1.2432 C 0 0 0 0 0 0 0.4033 0.0309 0.2250 C 0 0 0 0 0 0 0.5957 -0.8487 -0.8792 C 0 0 0 0 0 0 0.3134 -2.1062 -0.5838 N 0 0 0 0 0 0 -0.0676 -2.0492 0.7105 N 0 0 0 0 0 0 -0.3455 -2.8834 1.2095 H 0 0 0 0 0 0 1.0084 -0.4370 -2.0875 N 0 0 0 0 0 0 1.2611 -1.2236 -3.2079 C 0 0 0 0 0 0 1.7896 -0.8259 -4.3931 C 0 0 0 0 0 0 2.2007 0.5889 -4.6567 C 0 0 0 0 0 0 2.0745 1.4971 -3.8305 O 0 0 0 0 0 0 2.8449 0.9617 -5.9948 C 0 0 0 0 0 0 2.3752 0.0561 -7.1381 C 0 0 0 0 0 0 2.6217 -1.4187 -6.8037 C 0 0 0 0 0 0 1.9632 -1.8291 -5.4839 C 0 0 0 0 0 0 1.6183 -3.0063 -5.3776 O 0 0 0 0 0 0 0.6204 1.4897 0.2614 C 0 0 0 0 0 0 -0.3485 2.3476 0.8288 C 0 0 0 0 0 0 -0.1492 3.7417 0.8606 C 0 0 0 0 0 0 1.0259 4.2972 0.3231 C 0 0 0 0 0 0 2.0001 3.4558 -0.2436 C 0 0 0 0 0 0 1.7980 2.0624 -0.2710 C 0 0 0 0 0 0 1.2711 6.0038 0.3604 Cl 0 0 0 0 0 0 -1.4558 -0.2489 2.7447 H 0 0 0 0 0 0 -0.1905 -1.3467 3.3039 H 0 0 0 0 0 0 0.1736 0.3561 3.0468 H 0 0 0 0 0 0 1.1827 0.5590 -2.1748 H 0 0 0 0 0 0 0.9775 -2.2583 -3.0607 H 0 0 0 0 0 0 3.9273 0.8985 -5.8809 H 0 0 0 0 0 0 2.6116 2.0028 -6.2203 H 0 0 0 0 0 0 2.9033 0.3180 -8.0552 H 0 0 0 0 0 0 1.3148 0.2227 -7.3364 H 0 0 0 0 0 0 3.6906 -1.6190 -6.7286 H 0 0 0 0 0 0 2.2366 -2.0546 -7.6015 H 0 0 0 0 0 0 -1.2617 1.9372 1.2340 H 0 0 0 0 0 0 -0.8993 4.3873 1.2927 H 0 0 0 0 0 0 2.9027 3.8795 -0.6587 H 0 0 0 0 0 0 2.5615 1.4321 -0.7049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 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 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02353769 > 25.0205 > 7.77664e-05 > 1 > ZINC02353769-790 $$$$ ZINC02378026 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2167 5.4974 1.5724 C 0 0 0 0 0 0 1.8449 4.4865 0.6652 C 0 0 0 0 0 0 1.4088 3.2352 1.1438 C 0 0 0 0 0 0 1.3314 2.9928 2.5324 C 0 0 0 0 0 0 1.7272 4.0023 3.4374 C 0 0 0 0 0 0 2.1631 5.2535 2.9584 C 0 0 0 0 0 0 0.8673 1.6730 3.0606 C 0 0 0 0 0 0 1.6904 1.0637 3.8715 N 0 0 0 0 0 0 1.4172 -0.1627 4.4335 C 0 0 0 0 0 0 2.4965 -0.8999 5.4627 S 0 0 0 0 0 0 0.1357 -0.7785 4.0854 C 0 0 0 0 0 0 -0.6867 -0.1241 3.2714 C 0 0 0 0 0 0 -0.3940 1.1249 2.7209 N 0 0 0 0 0 0 -1.4409 1.9287 2.0802 C 0 0 0 0 0 0 -1.6782 1.5653 0.6025 C 0 0 0 0 0 0 -2.6707 2.5168 -0.0755 C 0 0 0 0 0 0 -2.8479 2.1122 -1.4157 O 0 0 0 0 0 0 -1.9726 -0.8793 3.0268 C 0 0 0 0 0 0 -1.8453 -2.1218 3.9451 C 0 0 0 0 0 0 -0.4226 -2.0977 4.5577 C 0 0 0 0 0 0 2.5569 6.4552 1.2052 H 0 0 0 0 0 0 1.9062 4.6660 -0.3986 H 0 0 0 0 0 0 1.1631 2.4570 0.4392 H 0 0 0 0 0 0 1.6958 3.8173 4.5021 H 0 0 0 0 0 0 2.4625 6.0232 3.6552 H 0 0 0 0 0 0 -1.2024 2.9900 2.1559 H 0 0 0 0 0 0 -2.3706 1.8182 2.6381 H 0 0 0 0 0 0 -2.0565 0.5469 0.5250 H 0 0 0 0 0 0 -0.7430 1.5727 0.0471 H 0 0 0 0 0 0 -3.6330 2.5029 0.4387 H 0 0 0 0 0 0 -2.2982 3.5422 -0.0522 H 0 0 0 0 0 0 -3.4524 2.7021 -1.8431 H 0 0 0 0 0 0 -2.8520 -0.2860 3.2776 H 0 0 0 0 0 0 -2.0360 -1.1835 1.9822 H 0 0 0 0 0 0 -2.5918 -2.0764 4.7394 H 0 0 0 0 0 0 -2.0232 -3.0453 3.3923 H 0 0 0 0 0 0 0.1944 -2.9169 4.1862 H 0 0 0 0 0 0 -0.4476 -2.1450 5.6473 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 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 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 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02378026 > 39.1556 > 0.000126833 > 1 > ZINC02378026-791 $$$$ ZINC02388191 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.9383 0.3508 1.1623 C 0 0 0 0 0 0 1.0266 0.5329 -0.0348 C 0 0 0 0 0 0 -0.1930 -0.1735 -0.1063 C 0 0 0 0 0 0 -1.0351 -0.0166 -1.2249 C 0 0 0 0 0 0 -0.6505 0.8484 -2.2677 C 0 0 0 0 0 0 0.5711 1.5470 -2.2098 C 0 0 0 0 0 0 1.4098 1.3890 -1.0891 C 0 0 0 0 0 0 -1.7549 1.0979 -3.6550 S 0 0 0 0 0 0 -2.2663 -0.2021 -4.0986 O 0 0 0 0 0 0 -1.1548 2.0520 -4.5983 O 0 0 0 0 0 0 -3.0919 1.9133 -2.9507 N 0 0 2 0 0 0 -2.8410 3.2029 -2.4975 N 0 0 0 0 0 0 -2.8633 4.2530 -3.3317 C 0 0 0 0 0 0 -2.3779 5.4869 -3.0037 N 0 3 0 0 0 0 -2.6176 6.4426 -4.0324 C 0 0 0 0 0 0 -3.1999 5.8662 -5.1348 C 0 0 0 0 0 0 -3.5296 4.1910 -4.9375 S 0 0 0 0 0 0 -2.3521 7.9257 -4.1015 C 0 0 0 0 0 0 -1.7355 5.7615 -1.6509 C 0 0 0 0 0 0 -2.8098 5.7184 -0.5420 C 0 0 0 0 0 0 -0.5901 4.7570 -1.3437 C 0 0 0 0 0 0 -1.0547 7.1435 -1.5381 C 0 0 0 0 0 0 2.6311 -0.4729 0.9862 H 0 0 0 0 0 0 2.5223 1.2519 1.3528 H 0 0 0 0 0 0 1.3653 0.1270 2.0629 H 0 0 0 0 0 0 -0.4777 -0.8475 0.6906 H 0 0 0 0 0 0 -1.9606 -0.5705 -1.2914 H 0 0 0 0 0 0 0.8668 2.1953 -3.0227 H 0 0 0 0 0 0 2.3532 1.9165 -1.0460 H 0 0 0 0 0 0 -3.5815 1.3091 -2.2887 H 0 0 0 0 0 0 -2.3757 3.3427 -1.6116 H 0 0 0 0 0 0 -3.4758 6.3389 -6.0680 H 0 0 0 0 0 0 -2.8945 8.4721 -3.3302 H 0 0 0 0 0 0 -1.2918 8.1646 -4.0326 H 0 0 0 0 0 0 -2.6843 8.3543 -5.0482 H 0 0 0 0 0 0 -3.2943 4.7510 -0.4278 H 0 0 0 0 0 0 -2.3808 5.9655 0.4310 H 0 0 0 0 0 0 -3.5962 6.4510 -0.7328 H 0 0 0 0 0 0 0.0592 4.6199 -2.2104 H 0 0 0 0 0 0 0.0517 5.1153 -0.5364 H 0 0 0 0 0 0 -0.9165 3.7793 -0.9997 H 0 0 0 0 0 0 -1.7619 7.9692 -1.5703 H 0 0 0 0 0 0 -0.5502 7.2619 -0.5776 H 0 0 0 0 0 0 -0.2858 7.2863 -2.2975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 M CHG 1 14 1 M END > ZINC02388191 > 31.1845 > 7.83998e-05 > 1 > 11_S_8_12_30 > 11_S_8_12_30 > ZINC02388191-792 $$$$ ZINC02394834 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.1526 1.3821 -2.6037 C 0 0 0 0 0 0 -0.5405 1.8910 -1.3355 C 0 0 0 0 0 0 -0.3418 0.9415 -0.1380 C 0 0 0 0 0 0 -1.0108 1.4421 1.0830 N 0 0 0 0 0 0 -0.3480 2.2521 1.9404 C 0 0 0 0 0 0 0.8185 2.6128 1.7779 O 0 0 0 0 0 0 -1.1747 2.6409 3.0693 C 0 0 0 0 0 0 -0.7626 3.4596 4.0561 C 0 0 0 0 0 0 -1.6151 3.9244 5.2230 C 0 0 1 0 0 0 -2.2164 3.0987 5.6043 H 0 0 0 0 0 0 -0.8164 4.5312 6.3548 C 0 0 0 0 0 0 0.2363 3.9554 7.0886 C 0 0 0 0 0 0 0.8322 4.7291 8.1108 C 0 0 0 0 0 0 0.3772 6.0437 8.3823 C 0 0 0 0 0 0 -0.6818 6.6091 7.6364 C 0 0 0 0 0 0 -1.2568 5.8200 6.6267 C 0 0 0 0 0 0 -2.2966 6.1388 5.7543 N 0 0 0 0 0 0 -2.5455 5.1185 4.9273 C 0 0 0 0 0 0 -3.3852 5.1214 4.0311 O 0 0 0 0 0 0 -2.7436 1.8878 2.8873 S 0 0 0 0 0 0 -2.3004 1.1290 1.3915 C 0 0 0 0 0 0 -3.3791 0.1725 0.5478 S 0 0 0 0 0 0 -0.0011 2.0717 -3.4342 H 0 0 0 0 0 0 1.2278 1.2801 -2.4528 H 0 0 0 0 0 0 -0.2386 0.4095 -2.9045 H 0 0 0 0 0 0 -1.6045 2.0186 -1.5404 H 0 0 0 0 0 0 -0.1522 2.8809 -1.0906 H 0 0 0 0 0 0 -0.6800 -0.0630 -0.3951 H 0 0 0 0 0 0 0.7274 0.8168 0.0453 H 0 0 0 0 0 0 0.2368 3.8713 4.0137 H 0 0 0 0 0 0 0.5805 2.9530 6.8783 H 0 0 0 0 0 0 1.6438 4.3137 8.6911 H 0 0 0 0 0 0 0.8454 6.6201 9.1671 H 0 0 0 0 0 0 -1.0306 7.6114 7.8388 H 0 0 0 0 0 0 -2.7747 7.0254 5.7396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02394834 > 9_S_18_11_8_10 > 14.7839 > 6.11699e-05 > 1 > 9_S_18_11_8_10 > 9_S_18_11_8_10 > ZINC02394834-793 $$$$ ZINC02394836 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9678 1.3325 -1.2601 C 0 0 0 0 0 0 4.4700 1.0127 -1.2139 C 0 0 0 0 0 0 3.7947 1.5550 0.0609 C 0 0 0 0 0 0 2.3483 1.2461 0.0978 N 0 0 0 0 0 0 1.4538 2.1051 -0.4429 C 0 0 0 0 0 0 1.7665 3.1612 -0.9946 O 0 0 0 0 0 0 0.0893 1.6282 -0.3022 C 0 0 0 0 0 0 -0.9923 2.3081 -0.7284 C 0 0 0 0 0 0 -2.4327 1.8606 -0.5569 C 0 0 2 0 0 0 -2.5220 0.7915 -0.7512 H 0 0 0 0 0 0 -3.4111 2.6150 -1.4290 C 0 0 0 0 0 0 -3.4067 2.7548 -2.8285 C 0 0 0 0 0 0 -4.4394 3.5168 -3.4215 C 0 0 0 0 0 0 -5.4449 4.1180 -2.6237 C 0 0 0 0 0 0 -5.4362 3.9688 -1.2183 C 0 0 0 0 0 0 -4.3998 3.2070 -0.6540 C 0 0 0 0 0 0 -4.1609 2.9156 0.6883 N 0 0 0 0 0 0 -3.0607 2.1674 0.8180 C 0 0 0 0 0 0 -2.5859 1.7842 1.8839 O 0 0 0 0 0 0 0.1295 0.0772 0.5069 S 0 0 0 0 0 0 1.8583 0.1009 0.6498 C 0 0 0 0 0 0 2.6903 -1.1610 1.3609 S 0 0 0 0 0 0 6.1431 2.4087 -1.2391 H 0 0 0 0 0 0 6.4925 0.8900 -0.4126 H 0 0 0 0 0 0 6.4214 0.9410 -2.1710 H 0 0 0 0 0 0 4.3368 -0.0681 -1.2782 H 0 0 0 0 0 0 3.9885 1.4372 -2.0963 H 0 0 0 0 0 0 3.9470 2.6350 0.1146 H 0 0 0 0 0 0 4.3055 1.1763 0.9472 H 0 0 0 0 0 0 -0.8551 3.2757 -1.1922 H 0 0 0 0 0 0 -2.6381 2.2952 -3.4332 H 0 0 0 0 0 0 -4.4619 3.6426 -4.4947 H 0 0 0 0 0 0 -6.2259 4.6973 -3.0949 H 0 0 0 0 0 0 -6.1997 4.4267 -0.6064 H 0 0 0 0 0 0 -4.7297 3.2453 1.4517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02394836 > 9_R_18_11_8_10 > 14.7645 > 4.308e-05 > 1 > 9_R_18_11_8_10 > 9_R_18_11_8_10 > ZINC02394836-794 $$$$ ZINC02402393 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.2846 1.8458 -0.2654 C 0 0 0 0 0 0 -1.0339 2.6061 -0.1588 N 0 0 0 0 0 0 -1.0399 4.0020 -0.0632 C 0 0 0 0 0 0 0.2077 4.4918 0.0265 C 0 0 0 0 0 0 1.4400 3.2401 -0.0161 S 0 0 0 0 0 0 0.1985 2.0136 -0.1672 C 0 0 0 0 0 0 0.5606 0.3915 -0.3041 S 0 0 0 0 0 0 0.6362 5.8916 0.1318 C 0 0 0 0 0 0 -0.1293 6.8558 0.1328 O 0 0 0 0 0 0 1.9606 6.0641 0.2304 N 0 0 0 0 0 0 2.6129 7.3578 0.3432 C 0 0 0 0 0 0 4.1226 7.2230 0.2639 C 0 0 0 0 0 0 4.9415 7.8013 1.2546 C 0 0 0 0 0 0 6.3427 7.6709 1.1858 C 0 0 0 0 0 0 6.9461 6.9591 0.1191 C 0 0 0 0 0 0 6.1196 6.3886 -0.8688 C 0 0 0 0 0 0 4.7192 6.5176 -0.8018 C 0 0 0 0 0 0 8.3043 6.7818 -0.0267 O 0 0 0 0 0 0 9.1630 7.3512 0.9504 C 0 0 0 0 0 0 -2.2128 4.7415 -0.0735 N 0 0 0 0 0 0 -2.2443 0.9291 0.3241 H 0 0 0 0 0 0 -3.1430 2.4082 0.0980 H 0 0 0 0 0 0 -2.4694 1.5737 -1.3049 H 0 0 0 0 0 0 2.5538 5.2500 0.2403 H 0 0 0 0 0 0 2.2761 8.0151 -0.4608 H 0 0 0 0 0 0 2.3183 7.8288 1.2826 H 0 0 0 0 0 0 4.5002 8.3470 2.0761 H 0 0 0 0 0 0 6.9333 8.1270 1.9652 H 0 0 0 0 0 0 6.5698 5.8481 -1.6887 H 0 0 0 0 0 0 4.1074 6.0786 -1.5767 H 0 0 0 0 0 0 8.9710 6.9358 1.9405 H 0 0 0 0 0 0 10.1982 7.1262 0.6942 H 0 0 0 0 0 0 9.0611 8.4366 0.9867 H 0 0 0 0 0 0 -2.1747 5.7569 -0.0319 H 0 0 0 0 0 0 -3.1291 4.3404 -0.2135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02402393 > 25.1025 > 0.000136907 > 1 > ZINC02402393-795 $$$$ ZINC02409670 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.1587 -1.5729 0.4329 C 0 0 0 0 0 0 -2.6865 -2.7985 0.9649 C 0 0 0 0 0 0 -1.3008 -3.0400 1.1077 C 0 0 0 0 0 0 -0.4077 -2.0329 0.7079 C 0 0 0 0 0 0 -0.8806 -0.8192 0.1819 C 0 0 0 0 0 0 -2.2540 -0.5655 0.0283 C 0 0 0 0 0 0 0.2870 0.0304 -0.2313 C 0 0 2 0 0 0 0.6118 -0.3230 -1.2124 H 0 0 0 0 0 0 1.3451 -0.2982 0.8089 C 0 0 1 0 0 0 1.0011 0.0145 1.7978 H 0 0 0 0 0 0 1.3627 -2.1031 0.8615 S 0 0 0 0 0 0 2.4944 0.6178 0.4757 C 0 0 0 0 0 0 2.0425 1.7765 -0.0415 C 0 0 0 0 0 0 0.2717 1.8279 -0.3031 S 0 0 0 0 0 0 2.8559 2.9271 -0.4128 C 0 0 0 0 0 0 4.0781 2.9762 -0.2999 O 0 0 0 0 0 0 2.1492 3.9540 -0.8994 N 0 0 0 0 0 0 2.7313 5.2142 -1.3398 C 0 0 0 0 0 0 1.6476 6.1723 -1.8550 C 0 0 0 0 0 0 2.2259 7.5122 -2.3280 C 0 0 0 0 0 0 1.1718 8.3328 -2.7855 O 0 0 0 0 0 0 -4.2221 -1.4095 0.3293 H 0 0 0 0 0 0 -3.3930 -3.5576 1.2678 H 0 0 0 0 0 0 -0.9357 -3.9684 1.5220 H 0 0 0 0 0 0 -2.6054 0.3649 -0.3939 H 0 0 0 0 0 0 3.5244 0.3911 0.7124 H 0 0 0 0 0 0 1.1485 3.8334 -0.9551 H 0 0 0 0 0 0 3.2727 5.6680 -0.5075 H 0 0 0 0 0 0 3.4639 5.0155 -2.1244 H 0 0 0 0 0 0 1.1065 5.7043 -2.6789 H 0 0 0 0 0 0 0.9157 6.3557 -1.0668 H 0 0 0 0 0 0 2.7502 8.0145 -1.5134 H 0 0 0 0 0 0 2.9433 7.3585 -3.1357 H 0 0 0 0 0 0 1.5258 9.1608 -3.0771 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02409670 > 7_R_14_9_5_8 > 9_S_11_7_12_10 > 38.4343 > 0.000119098 > 1 > 7_R_14_9_5_8 > 9_S_11_7_12_10 > 7_R_14_9_5_8 > 9_S_11_7_12_10 > ZINC02409670-796 $$$$ ZINC02421365 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1500 0.2352 0.0334 C 0 0 0 0 0 0 -1.1253 1.3652 0.4208 C 0 0 0 0 0 0 -0.5541 2.0558 1.6743 C 0 0 0 0 0 0 -1.1901 2.4107 -0.7089 C 0 0 0 0 0 0 -2.5163 0.7761 0.6436 C 0 0 0 0 0 0 -3.4045 0.7799 1.7639 C 0 0 0 0 0 0 -4.4939 0.0515 1.3802 C 0 0 0 0 0 0 -4.2875 -0.3197 0.0662 N 0 0 0 0 0 0 -3.0767 0.1082 -0.3681 N 0 0 0 0 0 0 -5.1405 -1.0652 -0.8402 C 0 0 0 0 0 0 -5.7174 -0.2106 2.1823 C 0 0 0 0 0 0 -6.8102 -0.2818 1.6238 O 0 0 0 0 0 0 -5.5343 -0.4420 3.4962 N 0 0 0 0 0 0 -6.4948 -0.6765 4.5160 C 0 0 0 0 0 0 -7.8029 -1.1638 4.2733 C 0 0 0 0 0 0 -8.6876 -1.3857 5.3467 C 0 0 0 0 0 0 -8.2752 -1.1324 6.6673 C 0 0 0 0 0 0 -6.9742 -0.6599 6.9169 C 0 0 0 0 0 0 -6.0867 -0.4371 5.8463 C 0 0 0 0 0 0 -9.5453 -1.4533 8.2030 Br 0 0 0 0 0 0 -3.2167 1.4331 3.0569 N 0 3 0 0 0 0 -3.3786 2.6440 3.1168 O 0 0 0 0 0 0 -2.9809 0.7064 4.0166 O 0 5 0 0 0 0 -0.0984 -0.5271 0.8113 H 0 0 0 0 0 0 0.8597 0.6128 -0.1293 H 0 0 0 0 0 0 -0.4594 -0.2616 -0.8873 H 0 0 0 0 0 0 0.4593 2.4166 1.4953 H 0 0 0 0 0 0 -1.1424 2.9267 1.9612 H 0 0 0 0 0 0 -0.5031 1.3760 2.5253 H 0 0 0 0 0 0 -1.5299 1.9651 -1.6448 H 0 0 0 0 0 0 -1.8840 3.2153 -0.4629 H 0 0 0 0 0 0 -0.2148 2.8595 -0.8985 H 0 0 0 0 0 0 -5.4721 -1.9877 -0.3634 H 0 0 0 0 0 0 -6.0132 -0.4645 -1.0977 H 0 0 0 0 0 0 -4.6016 -1.3155 -1.7550 H 0 0 0 0 0 0 -4.5811 -0.3441 3.8220 H 0 0 0 0 0 0 -8.1522 -1.3833 3.2755 H 0 0 0 0 0 0 -9.6853 -1.7540 5.1585 H 0 0 0 0 0 0 -6.6601 -0.4693 7.9325 H 0 0 0 0 0 0 -5.0915 -0.0727 6.0595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02421365 > -10.1972 > 8.90652e-05 > 1 > ZINC02421365-797 $$$$ ZINC02431635 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2020 -1.6639 -0.4985 C 0 0 0 0 0 0 1.1719 -0.5773 -0.4331 C 0 0 0 0 0 0 1.2757 0.7834 -0.8201 C 0 0 0 0 0 0 0.0675 1.3592 -0.5645 C 0 0 0 0 0 0 -0.7108 0.3443 -0.0315 N 0 0 0 0 0 0 -0.0417 -0.8383 0.0326 N 0 0 0 0 0 0 -2.0959 0.3979 0.4134 C 0 0 0 0 0 0 -3.0665 0.1488 -0.7413 C 0 0 0 0 0 0 -3.9860 0.9393 -0.9515 O 0 0 0 0 0 0 -2.8436 -0.9524 -1.4742 N 0 0 0 0 0 0 -3.5880 -1.3287 -2.5401 N 0 0 0 0 0 0 -3.2180 -2.3877 -3.1669 C 0 0 0 0 0 0 -3.9436 -2.8970 -4.3406 C 0 0 0 0 0 0 -5.1004 -2.2370 -4.8436 C 0 0 0 0 0 0 -5.7895 -2.7359 -5.9731 C 0 0 0 0 0 0 -5.2946 -3.9005 -6.5788 C 0 0 0 0 0 0 -4.1748 -4.5456 -6.0978 C 0 0 0 0 0 0 -3.4727 -4.0713 -4.9785 C 0 0 0 0 0 0 -3.9150 -5.6365 -6.8620 O 0 0 0 0 0 0 -4.9145 -5.6603 -7.8493 C 0 0 0 0 0 0 -5.7736 -4.5653 -7.6599 O 0 0 0 0 0 0 -0.4245 2.7536 -0.7727 C 0 0 0 0 0 0 2.8998 1.6916 -1.6060 Br 0 0 0 0 0 0 1.9955 -2.3475 -1.3214 H 0 0 0 0 0 0 3.1991 -1.2508 -0.6510 H 0 0 0 0 0 0 2.2211 -2.2437 0.4243 H 0 0 0 0 0 0 -2.2580 -0.3480 1.1921 H 0 0 0 0 0 0 -2.2932 1.3729 0.8595 H 0 0 0 0 0 0 -2.0413 -1.5263 -1.2456 H 0 0 0 0 0 0 -2.3386 -2.9423 -2.8343 H 0 0 0 0 0 0 -5.4668 -1.3402 -4.3630 H 0 0 0 0 0 0 -6.6674 -2.2391 -6.3585 H 0 0 0 0 0 0 -2.5988 -4.5977 -4.6245 H 0 0 0 0 0 0 -4.4558 -5.5986 -8.8370 H 0 0 0 0 0 0 -5.4828 -6.5882 -7.7734 H 0 0 0 0 0 0 -0.6242 3.2411 0.1813 H 0 0 0 0 0 0 0.3143 3.3513 -1.3068 H 0 0 0 0 0 0 -1.3445 2.7591 -1.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 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 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02431635 > 18.6418 > 8.93561e-05 > 1 > ZINC02431635-798 $$$$ ZINC02432370 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.1225 2.3242 -2.3779 C 0 0 0 0 0 0 -7.7453 2.3138 -0.9277 C 0 0 0 0 0 0 -8.0467 1.3549 0.0733 C 0 0 0 0 0 0 -7.4744 1.7974 1.2279 C 0 0 0 0 0 0 -6.8626 2.9947 0.8925 N 0 0 0 0 0 0 -7.0193 3.3013 -0.4230 N 0 0 0 0 0 0 -6.0914 3.8924 1.7404 C 0 0 0 0 0 0 -4.6303 3.4531 1.8380 C 0 0 0 0 0 0 -4.0886 3.3153 2.9355 O 0 0 0 0 0 0 -3.9872 3.2293 0.6872 N 0 0 0 0 0 0 -2.6713 2.7833 0.6752 N 0 0 0 0 0 0 -2.0686 2.2096 -0.4353 C 0 0 0 0 0 0 -2.6992 2.1212 -1.6230 C 0 0 0 0 0 0 -0.7249 1.7491 -0.1990 C 0 0 0 0 0 0 0.2018 1.3688 -1.1394 C 0 0 0 0 0 0 1.4402 0.9427 -0.5740 C 0 0 0 0 0 0 1.4463 0.9938 0.7948 C 0 0 0 0 0 0 -0.0747 1.5661 1.4203 S 0 0 0 0 0 0 -7.4422 1.2102 2.6004 C 0 0 0 0 0 0 -9.1122 -0.3443 -0.1674 Br 0 0 0 0 0 0 -8.5191 3.2954 -2.6735 H 0 0 0 0 0 0 -7.2588 2.1083 -3.0063 H 0 0 0 0 0 0 -8.8852 1.5753 -2.5912 H 0 0 0 0 0 0 -6.5380 3.9195 2.7344 H 0 0 0 0 0 0 -6.1405 4.9053 1.3393 H 0 0 0 0 0 0 -4.4463 3.3185 -0.2098 H 0 0 0 0 0 0 -2.2157 2.7517 1.5821 H 0 0 0 0 0 0 -3.7045 2.4815 -1.7776 H 0 0 0 0 0 0 -2.2159 1.6762 -2.4796 H 0 0 0 0 0 0 0.0421 1.3844 -2.2070 H 0 0 0 0 0 0 2.2698 0.6172 -1.1851 H 0 0 0 0 0 0 2.2437 0.7302 1.4748 H 0 0 0 0 0 0 -7.9768 1.8449 3.3068 H 0 0 0 0 0 0 -7.9102 0.2258 2.6133 H 0 0 0 0 0 0 -6.4163 1.0964 2.9516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC02432370 > -7.61352 > 0.000162552 > 1 > ZINC02432370-799 $$$$ ZINC02443164 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.7986 -0.6864 3.5083 C 0 0 0 0 0 0 7.8216 0.5897 3.0788 C 0 0 0 0 0 0 9.0391 1.4182 3.1646 C 0 0 0 0 0 0 8.9550 2.7823 3.5281 C 0 0 0 0 0 0 10.1176 3.5726 3.6222 C 0 0 0 0 0 0 11.3775 3.0062 3.3576 C 0 0 0 0 0 0 11.4748 1.6488 3.0016 C 0 0 0 0 0 0 10.3119 0.8589 2.9090 C 0 0 0 0 0 0 13.0437 4.1381 3.4922 Br 0 0 0 0 0 0 6.7411 1.2166 2.4784 N 0 0 0 0 0 0 5.5209 0.5832 2.2494 N 0 0 0 0 0 0 4.5618 1.1533 1.5164 C 0 0 0 0 0 0 4.6833 2.2670 0.9996 O 0 0 0 0 0 0 3.3206 0.3136 1.3808 C 0 0 0 0 0 0 2.1853 0.7494 0.6382 C 0 0 0 0 0 0 1.3014 -0.2439 0.7446 C 0 0 0 0 0 0 1.8440 -1.2458 1.5074 N 0 0 0 0 0 0 3.0995 -0.9041 1.9054 N 0 0 0 0 0 0 1.4061 -2.1230 1.7581 H 0 0 0 0 0 0 0.0260 -0.0189 0.0461 C 0 0 0 0 0 0 0.2557 1.3963 -0.5764 C 0 0 0 0 0 0 1.6869 1.8907 -0.1762 C 0 0 0 0 0 0 8.6703 -1.1377 3.9595 H 0 0 0 0 0 0 6.9213 -1.3097 3.4279 H 0 0 0 0 0 0 7.9965 3.2281 3.7512 H 0 0 0 0 0 0 10.0462 4.6133 3.9019 H 0 0 0 0 0 0 12.4433 1.2162 2.7991 H 0 0 0 0 0 0 10.4015 -0.1799 2.6271 H 0 0 0 0 0 0 6.8439 2.1262 2.0394 H 0 0 0 0 0 0 5.3738 -0.3291 2.6575 H 0 0 0 0 0 0 -0.8118 -0.0247 0.7438 H 0 0 0 0 0 0 -0.1432 -0.7768 -0.7192 H 0 0 0 0 0 0 0.1596 1.3547 -1.6619 H 0 0 0 0 0 0 -0.5002 2.0965 -0.2194 H 0 0 0 0 0 0 2.3086 2.0707 -1.0540 H 0 0 0 0 0 0 1.6448 2.8169 0.3981 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02443164 > 45.6139 > 9.40895e-05 > 1 > ZINC02443164-800 $$$$ ZINC02452859 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 7.8027 -0.6825 3.5089 C 0 0 0 0 0 0 7.8254 0.5933 3.0782 C 0 0 0 0 0 0 9.0428 1.4220 3.1629 C 0 0 0 0 0 0 8.9586 2.7863 3.5253 C 0 0 0 0 0 0 10.1208 3.5773 3.6182 C 0 0 0 0 0 0 11.3814 3.0112 3.3535 C 0 0 0 0 0 0 11.4784 1.6532 2.9987 C 0 0 0 0 0 0 10.3155 0.8630 2.9074 C 0 0 0 0 0 0 12.8044 3.9787 3.4668 Cl 0 0 0 0 0 0 6.7447 1.2195 2.4774 N 0 0 0 0 0 0 5.5246 0.5857 2.2491 N 0 0 0 0 0 0 4.5648 1.1553 1.5166 C 0 0 0 0 0 0 4.6853 2.2689 0.9994 O 0 0 0 0 0 0 3.3239 0.3150 1.3818 C 0 0 0 0 0 0 2.1880 0.7501 0.6397 C 0 0 0 0 0 0 1.3046 -0.2436 0.7468 C 0 0 0 0 0 0 1.8480 -1.2451 1.5094 N 0 0 0 0 0 0 3.1036 -0.9027 1.9067 N 0 0 0 0 0 0 1.4107 -2.1225 1.7606 H 0 0 0 0 0 0 0.0287 -0.0192 0.0490 C 0 0 0 0 0 0 0.2575 1.3960 -0.5739 C 0 0 0 0 0 0 1.6887 1.8911 -0.1745 C 0 0 0 0 0 0 8.6747 -1.1330 3.9603 H 0 0 0 0 0 0 6.9255 -1.3060 3.4293 H 0 0 0 0 0 0 8.0001 3.2321 3.7484 H 0 0 0 0 0 0 10.0471 4.6181 3.8971 H 0 0 0 0 0 0 12.4460 1.2186 2.7957 H 0 0 0 0 0 0 10.4053 -0.1760 2.6264 H 0 0 0 0 0 0 6.8479 2.1288 2.0380 H 0 0 0 0 0 0 5.3782 -0.3266 2.6573 H 0 0 0 0 0 0 -0.8087 -0.0252 0.7471 H 0 0 0 0 0 0 -0.1406 -0.7773 -0.7161 H 0 0 0 0 0 0 0.1609 1.3542 -1.6594 H 0 0 0 0 0 0 -0.4985 2.0960 -0.2166 H 0 0 0 0 0 0 2.3099 2.0712 -1.0527 H 0 0 0 0 0 0 1.6465 2.8174 0.3996 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02452859 > 45.7083 > 0.000105945 > 1 > ZINC02452859-801 $$$$ ZINC02455894 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6687 5.8964 -0.3044 C 0 0 0 0 0 0 0.6290 6.1207 0.6370 O 0 0 0 0 0 0 -0.0741 5.0312 1.1156 C 0 0 0 0 0 0 0.1962 3.6902 0.7437 C 0 0 0 0 0 0 -0.5603 2.6176 1.2789 C 0 0 0 0 0 0 -1.5923 2.9056 2.1972 C 0 0 0 0 0 0 -1.8683 4.2325 2.5713 C 0 0 0 0 0 0 -1.1167 5.3000 2.0290 C 0 0 0 0 0 0 -1.3192 6.6686 2.3538 N 0 0 0 0 0 0 -2.2920 7.2758 3.0626 C 0 0 0 0 0 0 -3.2555 6.6738 3.5306 O 0 0 0 0 0 0 -2.1228 8.7690 3.1733 C 0 0 0 0 0 0 -2.8990 9.5807 4.1772 C 0 0 0 0 0 0 -3.7366 9.0419 5.1914 C 0 0 0 0 0 0 -4.4254 9.8781 6.0909 C 0 0 0 0 0 0 -4.2847 11.2731 6.0099 C 0 0 0 0 0 0 -3.4404 11.8301 5.0347 C 0 0 0 0 0 0 -2.7443 10.9971 4.1303 C 0 0 0 0 0 0 -1.8114 11.6107 3.1231 C 0 0 0 0 0 0 -1.1453 10.7284 2.3587 N 0 0 0 0 0 0 -1.2949 9.3580 2.3603 N 0 0 0 0 0 0 -1.6575 12.8235 3.0163 O 0 0 0 0 0 0 -2.5320 1.6268 2.8802 Cl 0 0 0 0 0 0 -0.3470 1.2919 0.9588 O 0 0 0 0 0 0 0.6728 0.9697 0.0255 C 0 0 0 0 0 0 2.1095 6.8522 -0.5875 H 0 0 0 0 0 0 2.4637 5.2805 0.1181 H 0 0 0 0 0 0 1.2899 5.4274 -1.2136 H 0 0 0 0 0 0 0.9890 3.4817 0.0463 H 0 0 0 0 0 0 -2.6623 4.3995 3.2815 H 0 0 0 0 0 0 -0.6319 7.2935 1.9525 H 0 0 0 0 0 0 -3.8752 7.9808 5.3203 H 0 0 0 0 0 0 -5.0626 9.4434 6.8479 H 0 0 0 0 0 0 -4.8136 11.9142 6.7010 H 0 0 0 0 0 0 -3.3193 12.9038 4.9850 H 0 0 0 0 0 0 -0.4972 11.0972 1.6786 H 0 0 0 0 0 0 0.6981 -0.1104 -0.1184 H 0 0 0 0 0 0 1.6555 1.2762 0.3865 H 0 0 0 0 0 0 0.4834 1.4264 -0.9468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 23 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 2 0 0 0 13 14 2 0 0 0 13 18 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 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 2 0 0 0 20 36 1 0 0 0 20 21 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02455894 > 52.501 > 0.000137277 > 1 > ZINC02455894-802 $$$$ ZINC02455894 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2738 5.9985 -0.5761 C 0 0 0 0 0 0 0.3690 6.1757 0.5041 O 0 0 0 0 0 0 -0.1666 5.0562 1.1099 C 0 0 0 0 0 0 0.0800 3.7288 0.6787 C 0 0 0 0 0 0 -0.5105 2.6246 1.3431 C 0 0 0 0 0 0 -1.3568 2.8684 2.4458 C 0 0 0 0 0 0 -1.6064 4.1820 2.8811 C 0 0 0 0 0 0 -1.0085 5.2797 2.2204 C 0 0 0 0 0 0 -1.2090 6.6378 2.5851 N 0 0 0 0 0 0 -1.7800 7.1865 3.6707 C 0 0 0 0 0 0 -2.2746 6.5358 4.5919 O 0 0 0 0 0 0 -1.7818 8.7023 3.6568 C 0 0 0 0 0 0 -2.7944 9.5047 4.2696 C 0 0 0 0 0 0 -3.9439 8.9999 4.9371 C 0 0 0 0 0 0 -4.8939 9.8706 5.5043 C 0 0 0 0 0 0 -4.7234 11.2624 5.4082 C 0 0 0 0 0 0 -3.5980 11.7875 4.7462 C 0 0 0 0 0 0 -2.6341 10.9151 4.1807 C 0 0 0 0 0 0 -1.4951 11.4133 3.5043 C 0 0 0 0 0 0 -0.5862 10.5982 2.9354 N 0 0 0 0 0 0 -0.7275 9.2737 3.0128 N 0 0 0 0 0 0 -1.2672 12.7542 3.4272 O 0 0 0 0 0 0 -2.1049 1.5524 3.2781 Cl 0 0 0 0 0 0 -0.3125 1.3096 0.9734 O 0 0 0 0 0 0 0.5510 1.0299 -0.1182 C 0 0 0 0 0 0 1.6240 6.9739 -0.9140 H 0 0 0 0 0 0 2.1490 5.4218 -0.2739 H 0 0 0 0 0 0 0.7918 5.5105 -1.4242 H 0 0 0 0 0 0 0.7224 3.5568 -0.1677 H 0 0 0 0 0 0 -2.2656 4.3145 3.7243 H 0 0 0 0 0 0 -0.7769 7.3192 1.9717 H 0 0 0 0 0 0 -4.1213 7.9390 5.0320 H 0 0 0 0 0 0 -5.7605 9.4681 6.0111 H 0 0 0 0 0 0 -5.4632 11.9245 5.8372 H 0 0 0 0 0 0 -3.5069 12.8580 4.6615 H 0 0 0 0 0 0 -1.7013 13.2071 4.1280 H 0 0 0 0 0 0 0.6047 -0.0488 -0.2651 H 0 0 0 0 0 0 1.5642 1.3864 0.0723 H 0 0 0 0 0 0 0.1787 1.4695 -1.0444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 23 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 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 18 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02455894 > 51.3887 > 7.79071e-05 > 1 > ZINC02455894-803 $$$$ ZINC02457113 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0625 1.2929 0.6130 C 0 0 0 0 0 0 1.0906 2.2530 0.6846 C 0 0 0 0 0 0 2.3465 1.9879 0.1080 C 0 0 0 0 0 0 2.5738 0.7615 -0.5452 C 0 0 0 0 0 0 1.5469 -0.2000 -0.6166 C 0 0 0 0 0 0 0.2832 0.0542 -0.0275 C 0 0 0 0 0 0 -0.8068 -0.8584 -0.0769 N 0 0 0 0 0 0 -0.7868 -2.1883 -0.2659 C 0 0 0 0 0 0 0.2384 -2.8538 -0.4104 O 0 0 0 0 0 0 -2.1561 -2.8740 -0.2729 C 0 0 0 0 0 0 -2.0120 -4.3284 -0.3856 N 0 0 0 0 0 0 -1.9946 -5.1547 0.6645 C 0 0 0 0 0 0 -2.0622 -4.8168 1.8465 O 0 0 0 0 0 0 -1.9076 -6.6166 0.2244 C 0 0 1 0 0 0 -0.9405 -7.0080 0.5415 H 0 0 0 0 0 0 -3.0672 -7.5230 0.7469 C 0 0 2 0 0 0 -3.0855 -7.5723 1.8369 H 0 0 0 0 0 0 -2.8467 -8.9189 0.1021 C 0 0 0 0 0 0 -2.9137 -8.8062 -1.4548 C 0 0 0 0 0 0 -3.1799 -7.3336 -1.8711 C 0 0 2 0 0 0 -3.2916 -7.2258 -2.9513 H 0 0 0 0 0 0 -1.9744 -6.5043 -1.3249 C 0 0 1 0 0 0 -1.0404 -6.8400 -1.7766 H 0 0 0 0 0 0 -2.0899 -4.9949 -1.5415 C 0 0 0 0 0 0 -2.2578 -4.4921 -2.6526 O 0 0 0 0 0 0 -4.4478 -6.9027 -1.1407 C 0 0 0 0 0 0 -4.3902 -6.9995 0.1970 C 0 0 0 0 0 0 3.7777 0.5061 -1.1107 F 0 0 0 0 0 0 3.3298 2.9162 0.1792 F 0 0 0 0 0 0 -0.8935 1.5169 1.0637 H 0 0 0 0 0 0 0.9203 3.1964 1.1817 H 0 0 0 0 0 0 1.7532 -1.1230 -1.1371 H 0 0 0 0 0 0 -1.7160 -0.4661 0.1065 H 0 0 0 0 0 0 -2.6945 -2.6134 0.6398 H 0 0 0 0 0 0 -2.7459 -2.4808 -1.1027 H 0 0 0 0 0 0 -3.6076 -9.6165 0.4557 H 0 0 0 0 0 0 -1.8872 -9.3356 0.4117 H 0 0 0 0 0 0 -3.7062 -9.4505 -1.8388 H 0 0 0 0 0 0 -1.9867 -9.1680 -1.9020 H 0 0 0 0 0 0 -5.3133 -6.5537 -1.6866 H 0 0 0 0 0 0 -5.2038 -6.7380 0.8593 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 24 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 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 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 26 27 2 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC02457113 > 14_S_12_22_16_15 > 16_R_14_27_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > 10.1499 > 6.79339e-05 > 1 > 14_S_12_22_16_15 > 16_R_14_27_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > 14_S_12_22_16_15 > 16_R_14_27_18_17 > 20_S_22_26_19_21 > 22_R_24_14_20_23 > ZINC02457113-804 $$$$ ZINC02475014 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2433 0.0025 0.4736 C 0 0 0 0 0 0 0.1170 1.5084 0.2365 C 0 0 0 0 0 0 -0.6102 2.0672 1.3239 O 0 0 0 0 0 0 -0.7858 3.4314 1.3311 C 0 0 0 0 0 0 -1.4360 4.0056 2.3723 C 0 0 0 0 0 0 -2.0526 3.1042 3.4531 C 0 0 2 0 0 0 -2.3945 2.1837 2.9786 H 0 0 0 0 0 0 -3.2465 3.7327 3.9956 N 0 0 0 0 0 0 -3.6594 4.9869 3.8260 C 0 0 0 0 0 0 -4.7870 5.2297 4.4688 N 0 0 0 0 0 0 -5.0678 4.0053 5.0643 N 0 0 0 0 0 0 -4.1550 3.1107 4.7857 N 0 0 0 0 0 0 -2.8960 5.8570 3.0566 N 0 0 0 0 0 0 -1.7067 5.4535 2.4629 C 0 0 0 0 0 0 -0.8177 6.3913 2.0830 C 0 0 0 0 0 0 -1.0616 2.7509 4.5595 C 0 0 0 0 0 0 -0.5199 3.7571 5.3914 C 0 0 0 0 0 0 0.3985 3.4214 6.4054 C 0 0 0 0 0 0 0.7838 2.0806 6.5926 C 0 0 0 0 0 0 0.2506 1.0747 5.7649 C 0 0 0 0 0 0 -0.6687 1.4082 4.7510 C 0 0 0 0 0 0 1.9109 1.6716 7.8321 Cl 0 0 0 0 0 0 -0.3411 4.1306 0.2737 O 0 0 0 0 0 0 0.7976 -0.4746 -0.3347 H 0 0 0 0 0 0 0.7681 -0.2013 1.4072 H 0 0 0 0 0 0 -0.7388 -0.4669 0.5309 H 0 0 0 0 0 0 1.1108 1.9547 0.1700 H 0 0 0 0 0 0 -0.4016 1.6938 -0.7056 H 0 0 0 0 0 0 -3.2003 6.8189 3.0445 H 0 0 0 0 0 0 0.1597 6.1414 1.6938 H 0 0 0 0 0 0 -1.0289 7.4456 2.1973 H 0 0 0 0 0 0 -0.8055 4.7904 5.2571 H 0 0 0 0 0 0 0.8096 4.1913 7.0415 H 0 0 0 0 0 0 0.5490 0.0467 5.9089 H 0 0 0 0 0 0 -1.0669 0.6277 4.1184 H 0 0 0 0 0 0 -0.6044 5.0293 0.4097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC02475014 > 6_R_8_5_16_7 > 27.5667 > 6.83178e-05 > 1 > 6_R_8_5_16_7 > 6_R_8_5_16_7 > ZINC02475014-805 $$$$ ZINC02503783 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.6539 3.2571 -4.1798 C 0 0 0 0 0 0 4.5522 1.9396 -3.4338 C 0 0 0 0 0 0 4.0712 1.9234 -2.1084 C 0 0 0 0 0 0 3.9656 0.7070 -1.4024 C 0 0 0 0 0 0 4.3437 -0.4985 -2.0285 C 0 0 0 0 0 0 4.8268 -0.4909 -3.3526 C 0 0 0 0 0 0 4.9314 0.7289 -4.0544 C 0 0 0 0 0 0 5.3982 0.7333 -5.3363 O 0 0 0 0 0 0 5.2284 -1.7919 -4.0207 C 0 0 0 0 0 0 3.4433 0.6958 0.0247 C 0 0 0 0 0 0 1.9934 0.6537 0.0590 N 0 0 3 0 0 0 1.2929 -0.4974 0.0053 N 0 0 0 0 0 0 0.0700 0.0043 0.0436 C 0 0 0 0 0 0 0.0036 1.3636 0.1347 N 0 0 0 0 0 0 1.2330 1.7694 0.1408 N 0 0 0 0 0 0 -1.1400 -0.8494 0.0011 C 0 0 0 0 0 0 -1.0376 -2.2562 -0.1237 C 0 0 0 0 0 0 -2.1874 -3.0702 -0.1648 C 0 0 0 0 0 0 -3.4645 -2.4880 -0.0816 C 0 0 0 0 0 0 -3.5883 -1.0930 0.0420 C 0 0 0 0 0 0 -2.4352 -0.2836 0.0825 C 0 0 0 0 0 0 -5.1135 -3.6507 -0.1395 Br 0 0 0 0 0 0 5.6856 3.4469 -4.4772 H 0 0 0 0 0 0 4.0281 3.2368 -5.0724 H 0 0 0 0 0 0 4.3249 4.0914 -3.5599 H 0 0 0 0 0 0 3.7734 2.8465 -1.6315 H 0 0 0 0 0 0 4.2559 -1.4334 -1.4937 H 0 0 0 0 0 0 5.4067 1.5978 -5.7130 H 0 0 0 0 0 0 6.2764 -1.7514 -4.3184 H 0 0 0 0 0 0 5.0926 -2.6461 -3.3579 H 0 0 0 0 0 0 4.6269 -1.9532 -4.9156 H 0 0 0 0 0 0 3.7851 1.5853 0.5553 H 0 0 0 0 0 0 3.8340 -0.1662 0.5661 H 0 0 0 0 0 0 -0.0634 -2.7189 -0.1904 H 0 0 0 0 0 0 -2.0922 -4.1419 -0.2608 H 0 0 0 0 0 0 -4.5694 -0.6455 0.1053 H 0 0 0 0 0 0 -2.5484 0.7870 0.1772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 9 29 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 10 33 1 0 0 0 11 15 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 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02503783 > 9.02875 > 0.000101964 > 1 > ZINC02503783-806 $$$$ ZINC02512887 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.2334 3.2915 -0.0096 C 0 0 0 0 0 0 -4.6484 4.6342 0.1254 C 0 0 0 0 0 0 -4.8102 5.1535 1.4206 C 0 0 0 0 0 0 -4.5766 4.3712 2.5437 C 0 0 0 0 0 0 -4.1653 3.0325 2.4285 C 0 0 0 0 0 0 -3.9828 2.4916 1.1346 C 0 0 0 0 0 0 -3.5643 1.2211 1.0151 N 0 0 0 0 0 0 -2.3546 0.6104 -0.0449 S 0 0 0 0 0 0 -2.9371 0.6648 -1.3936 O 0 0 0 0 0 0 -1.9223 -0.6650 0.5404 O 0 0 0 0 0 0 -1.0288 1.8156 0.0811 C 0 0 0 0 0 0 -0.8381 2.7150 -0.9895 C 0 0 0 0 0 0 0.2078 3.6574 -0.9406 C 0 0 0 0 0 0 1.0655 3.6961 0.1750 C 0 0 0 0 0 0 0.8740 2.8007 1.2435 C 0 0 0 0 0 0 -0.1802 1.8616 1.2116 C 0 0 0 0 0 0 -0.3674 0.9652 2.3557 N 0 3 0 0 0 0 0.5903 0.2769 2.6867 O 0 0 0 0 0 0 -1.4266 1.0262 2.9708 O 0 5 0 0 0 0 2.3489 4.8446 0.2348 Cl 0 0 0 0 0 0 -4.8212 5.1387 3.8140 C 0 0 0 0 0 0 -5.4473 6.4677 3.3264 C 0 0 0 0 0 0 -5.2436 6.5445 1.7939 C 0 0 0 0 0 0 -4.1213 2.8783 -1.0015 H 0 0 0 0 0 0 -4.8428 5.2420 -0.7461 H 0 0 0 0 0 0 -3.9831 2.4429 3.3158 H 0 0 0 0 0 0 -3.5835 0.6907 1.8733 H 0 0 0 0 0 0 -1.4931 2.6748 -1.8482 H 0 0 0 0 0 0 0.3565 4.3466 -1.7599 H 0 0 0 0 0 0 1.5322 2.8359 2.0998 H 0 0 0 0 0 0 -5.4831 4.5940 4.4883 H 0 0 0 0 0 0 -3.8710 5.3106 4.3208 H 0 0 0 0 0 0 -6.5192 6.4320 3.5257 H 0 0 0 0 0 0 -5.0560 7.3395 3.8513 H 0 0 0 0 0 0 -4.4544 7.2506 1.5336 H 0 0 0 0 0 0 -6.1562 6.8319 1.2704 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02512887 > -31.9285 > 7.36506e-05 > 1 > ZINC02512887-807 $$$$ ZINC02521888 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.9376 -2.1133 0.2066 C 0 0 0 0 0 0 -8.5973 -0.8158 0.6350 C 0 0 0 0 0 0 -7.2741 -0.3476 0.5082 C 0 0 0 0 0 0 -6.2831 -1.1908 -0.0542 C 0 0 0 0 0 0 -6.6309 -2.4919 -0.4823 C 0 0 0 0 0 0 -7.9544 -2.9508 -0.3519 C 0 0 0 0 0 0 -8.3737 -4.5391 -0.8757 Cl 0 0 0 0 0 0 -4.8874 -0.7013 -0.1896 C 0 0 0 0 0 0 -4.0150 -1.4209 -0.6759 O 0 0 0 0 0 0 -4.6893 0.6888 0.3084 C 0 0 0 0 0 0 -5.7086 1.4020 0.8266 C 0 0 0 0 0 0 -6.9907 0.9280 0.9414 O 0 0 0 0 0 0 -3.3457 1.2559 0.2156 C 0 0 0 0 0 0 -2.2598 0.7399 -0.2410 N 0 0 0 0 0 0 -1.1386 1.5041 -0.2045 N 0 0 0 0 0 0 0.0608 1.0966 -0.6451 C 0 0 0 0 0 0 0.2630 -0.0152 -1.1280 O 0 0 0 0 0 0 1.2155 2.1019 -0.5220 C 0 0 0 0 0 0 1.7919 2.4509 -1.9111 C 0 0 0 0 0 0 2.9658 3.4396 -1.8031 C 0 0 0 0 0 0 4.0671 2.8942 -0.8800 C 0 0 0 0 0 0 3.5069 2.5354 0.5055 C 0 0 0 0 0 0 2.3314 1.5494 0.3908 C 0 0 0 0 0 0 -9.9528 -2.4684 0.3054 H 0 0 0 0 0 0 -9.3541 -0.1751 1.0632 H 0 0 0 0 0 0 -5.8825 -3.1429 -0.9127 H 0 0 0 0 0 0 -5.6263 2.4116 1.2027 H 0 0 0 0 0 0 -3.3233 2.2735 0.6088 H 0 0 0 0 0 0 -1.2336 2.4301 0.1805 H 0 0 0 0 0 0 0.8323 3.0191 -0.0730 H 0 0 0 0 0 0 2.1303 1.5405 -2.4101 H 0 0 0 0 0 0 1.0122 2.8719 -2.5474 H 0 0 0 0 0 0 2.6081 4.3971 -1.4227 H 0 0 0 0 0 0 3.3770 3.6363 -2.7941 H 0 0 0 0 0 0 4.8686 3.6273 -0.7807 H 0 0 0 0 0 0 4.5158 2.0082 -1.3322 H 0 0 0 0 0 0 3.1795 3.4422 1.0158 H 0 0 0 0 0 0 4.2950 2.1023 1.1229 H 0 0 0 0 0 0 1.9333 1.3326 1.3830 H 0 0 0 0 0 0 2.6943 0.5980 -0.0037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 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 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 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 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 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02521888 > 16.746 > 0.000109833 > 1 > ZINC02521888-808 $$$$ ZINC02533264 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8576 1.7402 1.5143 C 0 0 0 0 0 0 -2.2346 1.8297 0.1124 C 0 0 0 0 0 0 -0.9814 2.6017 0.1216 N 0 0 0 0 0 0 -1.0016 3.9963 -0.0077 C 0 0 0 0 0 0 0.2388 4.5105 0.0143 C 0 0 0 0 0 0 1.4837 3.2861 0.2008 S 0 0 0 0 0 0 0.2586 2.0352 0.2508 C 0 0 0 0 0 0 0.6521 0.4244 0.4349 S 0 0 0 0 0 0 0.6491 5.9165 -0.0822 C 0 0 0 0 0 0 -0.1333 6.8624 -0.1791 O 0 0 0 0 0 0 1.9759 6.1107 -0.0544 N 0 0 0 0 0 0 2.6497 7.4019 -0.0750 C 0 0 2 0 0 0 2.0636 8.1034 0.5233 H 0 0 0 0 0 0 2.7420 7.9484 -1.5087 C 0 0 0 0 0 0 4.0306 7.2838 0.5525 C 0 0 0 0 0 0 4.9269 6.2742 0.1339 C 0 0 0 0 0 0 6.2020 6.1676 0.7224 C 0 0 0 0 0 0 6.5899 7.0700 1.7311 C 0 0 0 0 0 0 5.7034 8.0811 2.1485 C 0 0 0 0 0 0 4.4282 8.1886 1.5599 C 0 0 0 0 0 0 -2.1832 4.7117 -0.1343 N 0 0 0 0 0 0 -2.1943 1.2235 2.2089 H 0 0 0 0 0 0 -3.0632 2.7300 1.9229 H 0 0 0 0 0 0 -3.7979 1.1894 1.4859 H 0 0 0 0 0 0 -2.9398 2.2918 -0.5781 H 0 0 0 0 0 0 -2.0745 0.8272 -0.2855 H 0 0 0 0 0 0 2.5625 5.3015 0.0671 H 0 0 0 0 0 0 3.3110 7.2835 -2.1586 H 0 0 0 0 0 0 1.7517 8.0773 -1.9471 H 0 0 0 0 0 0 3.2321 8.9223 -1.5205 H 0 0 0 0 0 0 4.6455 5.5840 -0.6480 H 0 0 0 0 0 0 6.8851 5.3958 0.3979 H 0 0 0 0 0 0 7.5683 6.9890 2.1823 H 0 0 0 0 0 0 6.0018 8.7753 2.9209 H 0 0 0 0 0 0 3.7561 8.9684 1.8886 H 0 0 0 0 0 0 -2.1590 5.7272 -0.1820 H 0 0 0 0 0 0 -3.0989 4.2966 -0.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02533264 > 12_R_11_15_14_13 > 29.2423 > 7.86982e-05 > 1 > 12_R_11_15_14_13 > 12_R_11_15_14_13 > ZINC02533264-809 $$$$ ZINC02539531 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.6185 5.8702 0.1033 C 0 0 0 0 0 0 2.7657 4.3484 -0.0087 C 0 0 0 0 0 0 1.4261 3.6150 0.1706 C 0 0 0 0 0 0 1.5201 2.0885 -0.0245 C 0 0 2 0 0 0 1.9921 1.9047 -0.9919 H 0 0 0 0 0 0 0.1156 1.4523 -0.0738 C 0 0 0 0 0 0 0.1766 -0.0671 -0.0893 C 0 0 0 0 0 0 1.2409 -0.7886 0.3339 C 0 0 0 0 0 0 1.1999 -2.2431 0.2540 C 0 0 0 0 0 0 0.1232 -2.8733 -0.2645 C 0 0 0 0 0 0 -0.9707 -2.1223 -0.6864 N 0 0 0 0 0 0 -0.9472 -0.7077 -0.5978 N 0 0 0 0 0 0 0.0024 -4.3421 -0.3008 C 0 0 0 0 0 0 0.5230 -5.1336 0.7472 C 0 0 0 0 0 0 0.4113 -6.5372 0.6964 C 0 0 0 0 0 0 -0.2135 -7.1555 -0.4028 C 0 0 0 0 0 0 -0.7257 -6.3719 -1.4538 C 0 0 0 0 0 0 -0.6171 -4.9679 -1.4053 C 0 0 0 0 0 0 -0.3733 -9.1666 -0.4741 Br 0 0 0 0 0 0 2.4383 -0.1125 0.8790 C 0 0 0 0 0 0 3.4570 -0.7128 1.2217 O 0 0 0 0 0 0 2.3869 1.4075 1.0563 C 0 0 0 0 0 0 2.2271 6.1587 1.0794 H 0 0 0 0 0 0 3.5819 6.3644 -0.0258 H 0 0 0 0 0 0 1.9423 6.2601 -0.6581 H 0 0 0 0 0 0 3.4835 4.0099 0.7389 H 0 0 0 0 0 0 3.1937 4.1010 -0.9811 H 0 0 0 0 0 0 0.7135 4.0189 -0.5503 H 0 0 0 0 0 0 1.0149 3.8367 1.1567 H 0 0 0 0 0 0 -0.4339 1.8147 -0.9439 H 0 0 0 0 0 0 -0.4538 1.7511 0.8078 H 0 0 0 0 0 0 2.0456 -2.8121 0.6131 H 0 0 0 0 0 0 -1.8438 -2.5891 -0.8971 H 0 0 0 0 0 0 -1.7387 -0.1785 -0.9410 H 0 0 0 0 0 0 0.9995 -4.6709 1.5993 H 0 0 0 0 0 0 0.8046 -7.1425 1.4996 H 0 0 0 0 0 0 -1.1960 -6.8523 -2.2989 H 0 0 0 0 0 0 -0.9956 -4.3773 -2.2265 H 0 0 0 0 0 0 1.9941 1.6208 2.0501 H 0 0 0 0 0 0 3.4080 1.7862 1.0272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02539531 > 4_R_22_6_3_5 > 22.4369 > 7.76024e-05 > 1 > 4_R_22_6_3_5 > 4_R_22_6_3_5 > ZINC02539531-810 $$$$ ZINC02549818 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.7125 -3.9298 3.4187 C 0 0 0 0 0 0 4.8068 -3.4099 2.2963 C 0 0 0 0 0 0 4.1145 -2.0866 2.6691 C 0 0 0 0 0 0 3.2669 -1.4694 1.5356 C 0 0 2 0 0 0 3.8547 -1.4849 0.6168 H 0 0 0 0 0 0 2.9389 0.0146 1.8378 C 0 0 0 0 0 0 1.6615 0.5389 1.2070 C 0 0 0 0 0 0 0.6441 -0.3371 0.7698 C 0 0 0 0 0 0 -0.4999 0.2660 0.1990 C 0 0 0 0 0 0 -0.5515 1.6753 0.1228 C 0 0 0 0 0 0 0.4692 2.4409 0.5798 N 0 0 0 0 0 0 1.5607 1.8841 1.1132 N 0 0 0 0 0 0 -1.7045 2.4003 -0.4569 C 0 0 0 0 0 0 -3.0207 1.8933 -0.3379 C 0 0 0 0 0 0 -4.1172 2.5785 -0.8989 C 0 0 0 0 0 0 -3.9143 3.7852 -1.5915 C 0 0 0 0 0 0 -2.6148 4.3056 -1.7200 C 0 0 0 0 0 0 -1.5219 3.6174 -1.1568 C 0 0 0 0 0 0 -5.4841 4.7653 -2.3974 Br 0 0 0 0 0 0 0.8274 -1.7980 0.8776 C 0 0 0 0 0 0 2.0294 -2.3025 1.2214 C 0 0 0 0 0 0 -0.3003 -2.5751 0.6376 N 0 0 0 0 0 0 -0.2172 -3.9557 0.8894 O 0 0 0 0 0 0 6.5013 -3.2149 3.6550 H 0 0 0 0 0 0 5.1441 -4.1156 4.3306 H 0 0 0 0 0 0 6.1907 -4.8664 3.1304 H 0 0 0 0 0 0 4.0679 -4.1761 2.0631 H 0 0 0 0 0 0 5.4023 -3.2712 1.3930 H 0 0 0 0 0 0 4.8872 -1.3712 2.9558 H 0 0 0 0 0 0 3.4949 -2.2295 3.5560 H 0 0 0 0 0 0 2.8124 0.1487 2.9126 H 0 0 0 0 0 0 3.7780 0.6494 1.5499 H 0 0 0 0 0 0 -1.3094 -0.3235 -0.1981 H 0 0 0 0 0 0 -3.2018 0.9758 0.2015 H 0 0 0 0 0 0 -5.1173 2.1834 -0.7969 H 0 0 0 0 0 0 -2.4576 5.2337 -2.2498 H 0 0 0 0 0 0 -0.5280 4.0295 -1.2632 H 0 0 0 0 0 0 2.1523 -3.3722 1.2947 H 0 0 0 0 0 0 -1.2316 -2.2041 0.7809 H 0 0 0 0 0 0 -0.0744 -4.3718 0.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02549818 > 4_R_21_6_3_5 > 33.2232 > 9.86576e-05 > 1 > 4_R_21_6_3_5 > 4_R_21_6_3_5 > ZINC02549818-811 $$$$ ZINC02550728 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.0677 7.6204 8.6728 C 0 0 0 0 0 0 6.2795 6.8462 7.3644 C 0 0 1 0 0 0 7.0338 7.3806 6.7840 H 0 0 0 0 0 0 6.8511 5.4266 7.6344 C 0 0 0 0 0 0 7.1224 4.6159 6.3478 C 0 0 0 0 0 0 6.0397 4.8455 5.3557 C 0 0 0 0 0 0 5.0798 5.8183 5.3988 C 0 0 0 0 0 0 4.2889 5.6334 4.2155 C 0 0 0 0 0 0 3.1615 6.2437 3.6188 C 0 0 0 0 0 0 2.6417 5.7762 2.3878 C 0 0 0 0 0 0 3.2450 4.6690 1.7442 C 0 0 0 0 0 0 4.3692 4.0424 2.3142 C 0 0 0 0 0 0 4.8681 4.5325 3.5295 C 0 0 0 0 0 0 5.9533 4.0596 4.2412 O 0 0 0 0 0 0 1.5700 6.3930 1.8589 N 0 0 0 0 0 0 1.0524 6.4834 0.2156 S 0 0 0 0 0 0 0.1005 7.6018 0.1739 O 0 0 0 0 0 0 0.6670 5.1190 -0.1745 O 0 0 0 0 0 0 2.4824 6.9412 -0.7410 C 0 0 0 0 0 0 3.1843 6.1368 -1.5996 C 0 0 0 0 0 0 4.2936 6.8043 -2.2015 C 0 0 0 0 0 0 4.4175 8.1071 -1.7892 C 0 0 0 0 0 0 3.1679 8.5412 -0.6487 S 0 0 0 0 0 0 4.9820 6.8165 6.5117 C 0 0 0 0 0 0 6.9965 7.7001 9.2385 H 0 0 0 0 0 0 5.7160 8.6338 8.4768 H 0 0 0 0 0 0 5.3313 7.1304 9.3106 H 0 0 0 0 0 0 6.1205 4.8798 8.2322 H 0 0 0 0 0 0 7.7588 5.4768 8.2363 H 0 0 0 0 0 0 7.2153 3.5537 6.5758 H 0 0 0 0 0 0 8.0714 4.9282 5.9112 H 0 0 0 0 0 0 2.7138 7.0822 4.1280 H 0 0 0 0 0 0 2.8479 4.2804 0.8170 H 0 0 0 0 0 0 4.8399 3.1971 1.8376 H 0 0 0 0 0 0 1.1000 7.0738 2.4311 H 0 0 0 0 0 0 2.9318 5.1069 -1.8062 H 0 0 0 0 0 0 4.9498 6.3117 -2.9052 H 0 0 0 0 0 0 5.1584 8.8380 -2.0819 H 0 0 0 0 0 0 4.7721 7.8115 6.1171 H 0 0 0 0 0 0 4.1339 6.5557 7.1461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02550728 > 2_S_24_4_1_3 > -1.2842 > 9.35623e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC02550728-812 $$$$ ZINC02552260 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.5575 1.6467 -1.3174 C 0 0 0 0 0 0 -0.0028 1.0411 -0.0164 C 0 0 0 0 0 0 -0.7400 1.5195 1.1741 N 0 0 0 0 0 0 -0.3615 2.7758 1.7735 C 0 0 0 0 0 0 0.6407 3.6122 1.2162 C 0 0 0 0 0 0 1.0064 4.8316 1.8180 C 0 0 0 0 0 0 0.3533 5.2299 3.0068 C 0 0 0 0 0 0 -0.6490 4.4182 3.5658 C 0 0 0 0 0 0 -1.0105 3.1982 2.9534 C 0 0 0 0 0 0 -2.0651 2.3343 3.4910 C 0 0 0 0 0 0 -2.4462 1.1889 2.8807 C 0 0 0 0 0 0 -1.7639 0.7428 1.6506 C 0 0 0 0 0 0 -2.1072 -0.2904 1.0694 O 0 0 0 0 0 0 -3.4889 0.3374 3.4961 C 0 0 0 0 0 0 -3.2803 -0.2277 4.7745 C 0 0 0 0 0 0 -4.2765 -1.0325 5.3612 C 0 0 0 0 0 0 -5.4808 -1.2785 4.6742 C 0 0 0 0 0 0 -5.6898 -0.7207 3.3985 C 0 0 0 0 0 0 -4.6964 0.0855 2.8088 C 0 0 0 0 0 0 -6.6988 -2.2629 5.3957 Cl 0 0 0 0 0 0 -2.6531 2.7690 4.6192 O 0 0 0 0 0 0 1.9920 5.5628 1.1921 O 0 0 0 0 0 0 2.3811 6.7988 1.7732 C 0 0 0 0 0 0 -0.5143 2.7359 -1.3106 H 0 0 0 0 0 0 0.0110 1.2979 -2.1797 H 0 0 0 0 0 0 -1.5976 1.3563 -1.4708 H 0 0 0 0 0 0 -0.0270 -0.0473 -0.0977 H 0 0 0 0 0 0 1.0616 1.2485 0.0838 H 0 0 0 0 0 0 1.1561 3.3526 0.3054 H 0 0 0 0 0 0 0.5965 6.1544 3.5070 H 0 0 0 0 0 0 -1.1422 4.7448 4.4696 H 0 0 0 0 0 0 -2.3539 -0.0543 5.3044 H 0 0 0 0 0 0 -4.1172 -1.4680 6.3369 H 0 0 0 0 0 0 -6.6117 -0.9161 2.8706 H 0 0 0 0 0 0 -4.8609 0.5022 1.8251 H 0 0 0 0 0 0 -3.3345 2.1493 4.8381 H 0 0 0 0 0 0 2.7852 6.6580 2.7765 H 0 0 0 0 0 0 3.1631 7.2521 1.1641 H 0 0 0 0 0 0 1.5469 7.5005 1.8137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 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 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02552260 > 44.9288 > 8.03917e-05 > 1 > ZINC02552260-813 $$$$ ZINC02554065 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8931 -7.6948 5.7061 C 0 0 0 0 0 0 -0.8193 -7.4373 4.6939 C 0 0 0 0 0 0 0.5841 -7.6330 4.8190 C 0 0 0 0 0 0 1.0898 -7.2387 3.6123 C 0 0 0 0 0 0 0.0132 -6.8463 2.8388 N 0 0 0 0 0 0 -1.1522 -6.9625 3.5068 N 0 0 0 0 0 0 -0.0081 -6.3316 1.4830 C 0 0 0 0 0 0 0.0055 -4.7972 1.4736 C 0 0 0 0 0 0 -0.0173 -4.2145 0.0476 C 0 0 0 0 0 0 0.0369 -2.7366 0.0550 N 0 0 0 0 0 0 1.2461 -2.1157 0.0124 C 0 0 0 0 0 0 2.3233 -2.7187 0.0010 O 0 0 0 0 0 0 1.2218 -0.6131 -0.0308 C 0 0 0 0 0 0 2.4137 0.1397 -0.1101 C 0 0 0 0 0 0 2.3575 1.5463 -0.1514 C 0 0 0 0 0 0 1.1113 2.2008 -0.1133 C 0 0 0 0 0 0 -0.0785 1.4512 -0.0335 C 0 0 0 0 0 0 -0.0312 0.0427 0.0080 C 0 0 0 0 0 0 -1.2289 -0.6779 0.0920 N 0 0 0 0 0 0 -1.1587 -1.9731 0.1178 C 0 0 0 0 0 0 -2.7438 -2.8549 0.2683 S 0 0 0 0 0 0 2.4991 -7.1938 3.1228 C 0 0 0 0 0 0 -2.6152 -8.4202 5.3316 H 0 0 0 0 0 0 -1.4766 -8.0861 6.6338 H 0 0 0 0 0 0 -2.4331 -6.7780 5.9425 H 0 0 0 0 0 0 1.1352 -8.0031 5.6703 H 0 0 0 0 0 0 -0.9016 -6.7089 0.9834 H 0 0 0 0 0 0 0.8476 -6.7302 0.9380 H 0 0 0 0 0 0 0.8938 -4.4454 2.0004 H 0 0 0 0 0 0 -0.8504 -4.4332 2.0437 H 0 0 0 0 0 0 -0.8741 -4.5904 -0.5106 H 0 0 0 0 0 0 0.8325 -4.6161 -0.5081 H 0 0 0 0 0 0 3.3708 -0.3622 -0.1395 H 0 0 0 0 0 0 3.2700 2.1219 -0.2121 H 0 0 0 0 0 0 1.0668 3.2797 -0.1444 H 0 0 0 0 0 0 -1.0304 1.9619 -0.0032 H 0 0 0 0 0 0 -3.5112 -1.7627 0.3092 H 0 0 0 0 0 0 2.7485 -6.2014 2.7466 H 0 0 0 0 0 0 3.1977 -7.4331 3.9243 H 0 0 0 0 0 0 2.6519 -7.9121 2.3175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 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 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02554065 > -1.36559 > 8.67513e-05 > 1 > ZINC02554065-814 $$$$ ZINC02555597 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4814 1.4183 1.0669 C 0 0 0 0 0 0 -0.9638 1.6455 1.1358 C 0 0 0 0 0 0 -0.3459 0.7756 2.2435 C 0 0 0 0 0 0 -0.6528 3.1486 1.3141 C 0 0 0 0 0 0 0.8425 3.5392 1.2770 C 0 0 2 0 0 0 1.3600 2.9888 2.0636 H 0 0 0 0 0 0 1.0239 5.0424 1.6292 C 0 0 0 0 0 0 2.4221 5.5041 1.3514 C 0 0 0 0 0 0 3.2871 4.8397 0.5294 C 0 0 0 0 0 0 4.8419 5.6141 0.4155 S 0 0 0 0 0 0 4.2274 6.8531 1.5198 C 0 0 0 0 0 0 2.9635 6.6626 1.9159 N 0 0 0 0 0 0 4.9073 7.9860 2.0095 N 0 0 0 0 0 0 6.1618 8.3812 1.7451 C 0 0 0 0 0 0 6.9511 7.7515 1.0443 O 0 0 0 0 0 0 6.6125 9.6305 2.3995 C 0 0 0 0 0 0 7.8800 10.1312 2.5528 C 0 0 0 0 0 0 7.9133 11.3861 3.2315 C 0 0 0 0 0 0 6.6663 11.8346 3.5823 C 0 0 0 0 0 0 5.4213 10.7224 3.0789 S 0 0 0 0 0 0 2.9803 3.6146 -0.1821 C 0 0 0 0 0 0 3.7934 2.9920 -0.8609 O 0 0 0 0 0 0 1.5272 3.1365 -0.0653 C 0 0 0 0 0 0 -2.7160 0.3673 0.8945 H 0 0 0 0 0 0 -2.9307 1.9877 0.2525 H 0 0 0 0 0 0 -2.9728 1.7192 1.9929 H 0 0 0 0 0 0 -0.5552 1.3126 0.1811 H 0 0 0 0 0 0 -0.6304 -0.2705 2.1244 H 0 0 0 0 0 0 0.7432 0.8081 2.2251 H 0 0 0 0 0 0 -0.6747 1.0955 3.2329 H 0 0 0 0 0 0 -1.1772 3.7110 0.5398 H 0 0 0 0 0 0 -1.0825 3.4828 2.2601 H 0 0 0 0 0 0 0.3294 5.6450 1.0427 H 0 0 0 0 0 0 0.7660 5.2147 2.6751 H 0 0 0 0 0 0 4.3721 8.5754 2.6240 H 0 0 0 0 0 0 8.7720 9.6341 2.1983 H 0 0 0 0 0 0 8.8392 11.9071 3.4311 H 0 0 0 0 0 0 6.4020 12.7478 4.0972 H 0 0 0 0 0 0 1.5227 2.0537 -0.1860 H 0 0 0 0 0 0 0.9739 3.5511 -0.9076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 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 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02555597 > 5_R_23_7_4_6 > 2.99459 > 7.84302e-05 > 1 > 5_R_23_7_4_6 > 5_R_23_7_4_6 > ZINC02555597-815 $$$$ ZINC02570906 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.1972 -1.9193 1.1898 C 0 0 0 0 0 0 -5.7183 -0.9227 2.0808 O 0 0 0 0 0 0 -4.4962 -0.3440 1.8157 C 0 0 0 0 0 0 -3.6587 -0.7100 0.7357 C 0 0 0 0 0 0 -2.4180 -0.0723 0.5478 C 0 0 0 0 0 0 -1.9898 0.9484 1.4311 C 0 0 0 0 0 0 -2.8303 1.3282 2.5011 C 0 0 0 0 0 0 -4.0682 0.6722 2.6909 C 0 0 0 0 0 0 -2.3732 2.2978 3.3231 N 0 0 0 0 0 0 -2.9834 2.8618 4.4485 C 0 0 0 0 0 0 -2.3901 2.7937 5.6683 C 0 0 0 0 0 0 -2.9854 3.3927 6.8911 C 0 0 0 0 0 0 -2.4248 3.3175 7.9851 O 0 0 0 0 0 0 -4.2927 4.0867 6.7330 C 0 0 0 0 0 0 -4.9286 4.6511 7.8636 C 0 0 0 0 0 0 -6.1645 5.3120 7.7329 C 0 0 0 0 0 0 -6.7752 5.4149 6.4703 C 0 0 0 0 0 0 -6.1497 4.8567 5.3396 C 0 0 0 0 0 0 -4.9079 4.1898 5.4600 C 0 0 0 0 0 0 -4.2648 3.6066 4.2492 C 0 0 0 0 0 0 -4.7673 3.7418 3.1331 O 0 0 0 0 0 0 -0.8743 1.9673 5.8374 Cl 0 0 0 0 0 0 -0.7785 1.6043 1.3206 O 0 0 0 0 0 0 0.0645 1.2799 0.2249 C 0 0 0 0 0 0 -6.3105 -1.5283 0.1777 H 0 0 0 0 0 0 -5.5375 -2.7877 1.1714 H 0 0 0 0 0 0 -7.1780 -2.2581 1.5233 H 0 0 0 0 0 0 -3.9423 -1.4832 0.0383 H 0 0 0 0 0 0 -1.8096 -0.3903 -0.2839 H 0 0 0 0 0 0 -4.7149 0.9371 3.5122 H 0 0 0 0 0 0 -1.3839 2.4633 3.1910 H 0 0 0 0 0 0 -4.4688 4.5791 8.8402 H 0 0 0 0 0 0 -6.6432 5.7402 8.6021 H 0 0 0 0 0 0 -7.7239 5.9222 6.3676 H 0 0 0 0 0 0 -6.6298 4.9428 4.3739 H 0 0 0 0 0 0 0.3816 0.2368 0.2608 H 0 0 0 0 0 0 0.9616 1.8976 0.2662 H 0 0 0 0 0 0 -0.4269 1.4771 -0.7290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 20 1 0 0 0 10 11 2 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02570906 > 40.1859 > 4.84812e-05 > 1 > ZINC02570906-816 $$$$ ZINC02577596 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.9814 6.5973 0.8120 C 0 0 0 0 0 0 4.0376 5.5012 0.4489 C 0 0 0 0 0 0 2.7356 5.4566 0.0454 C 0 0 0 0 0 0 2.4142 4.0774 -0.0961 C 0 0 0 0 0 0 3.4809 3.3376 0.1745 N 0 0 0 0 0 0 4.5123 4.2282 0.5131 O 0 0 0 0 0 0 1.1462 3.4238 -0.4236 C 0 0 0 0 0 0 0.3687 2.8883 0.6250 C 0 0 0 0 0 0 -0.8641 2.2626 0.3547 C 0 0 0 0 0 0 -1.3259 2.1665 -0.9715 C 0 0 0 0 0 0 -0.5527 2.6932 -2.0240 C 0 0 0 0 0 0 0.6813 3.3187 -1.7560 C 0 0 0 0 0 0 1.5915 3.9631 -3.0769 Cl 0 0 0 0 0 0 1.8173 6.6278 -0.0951 C 0 0 0 0 0 0 1.8994 7.5750 0.6830 O 0 0 0 0 0 0 0.9667 6.5799 -1.1322 N 0 0 0 0 0 0 -0.0739 7.5336 -1.5185 C 0 0 0 0 0 0 -1.1078 7.7014 -0.3847 C 0 0 0 0 0 0 0.5485 8.8952 -1.8925 C 0 0 0 0 0 0 -0.7555 6.9776 -2.7018 C 0 0 0 0 0 0 -1.3025 6.4954 -3.6810 C 0 0 0 0 0 0 5.9750 6.2044 1.0274 H 0 0 0 0 0 0 5.0685 7.3160 -0.0023 H 0 0 0 0 0 0 4.6276 7.1296 1.6950 H 0 0 0 0 0 0 0.7268 2.9608 1.6423 H 0 0 0 0 0 0 -1.4525 1.8554 1.1650 H 0 0 0 0 0 0 -2.2707 1.6857 -1.1820 H 0 0 0 0 0 0 -0.9054 2.6173 -3.0422 H 0 0 0 0 0 0 1.0683 5.7935 -1.7562 H 0 0 0 0 0 0 -0.6642 8.1527 0.5034 H 0 0 0 0 0 0 -1.9316 8.3493 -0.6878 H 0 0 0 0 0 0 -1.5365 6.7442 -0.0838 H 0 0 0 0 0 0 1.3019 8.7937 -2.6750 H 0 0 0 0 0 0 -0.2072 9.5945 -2.2533 H 0 0 0 0 0 0 1.0310 9.3673 -1.0361 H 0 0 0 0 0 0 -1.7764 6.0808 -4.5420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 3 0 0 0 21 36 1 0 0 0 M END > ZINC02577596 > -3.59055 > 9.44181e-05 > 1 > ZINC02577596-817 $$$$ ZINC02578172 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9558 10.8465 -0.8970 C 0 0 0 0 0 0 -1.2721 9.4760 -0.2920 C 0 0 0 0 0 0 -0.0579 8.7901 -0.0302 O 0 0 0 0 0 0 -0.0943 7.5551 0.5058 C 0 0 0 0 0 0 -1.1449 6.9794 0.7851 O 0 0 0 0 0 0 1.2632 6.9796 0.7160 C 0 0 0 0 0 0 2.4297 7.7013 0.4108 C 0 0 0 0 0 0 3.6637 7.2056 0.6018 N 0 0 0 0 0 0 3.7302 5.9833 1.1044 C 0 0 0 0 0 0 2.7218 5.2006 1.4354 N 0 0 0 0 0 0 1.4824 5.6864 1.2323 C 0 0 0 0 0 0 0.4568 4.8452 1.5923 O 0 0 0 0 0 0 0.2480 3.7271 0.8231 C 0 0 0 0 0 0 1.0228 2.5643 1.0194 C 0 0 0 0 0 0 0.7947 1.4198 0.2314 C 0 0 0 0 0 0 -0.2164 1.4274 -0.7488 C 0 0 0 0 0 0 -1.0048 2.5794 -0.9385 C 0 0 0 0 0 0 -0.7729 3.7256 -0.1513 C 0 0 0 0 0 0 -1.9731 2.5834 -1.8654 N 0 0 0 0 0 0 5.3489 5.2912 1.3786 S 0 0 0 0 0 0 6.4392 6.6160 0.7853 C 0 0 0 0 0 0 -1.8725 11.3970 -1.1088 H 0 0 0 0 0 0 -0.3553 11.4477 -0.2139 H 0 0 0 0 0 0 -0.4035 10.7449 -1.8314 H 0 0 0 0 0 0 -1.8860 8.8929 -0.9802 H 0 0 0 0 0 0 -1.8378 9.5940 0.6335 H 0 0 0 0 0 0 2.3972 8.7026 0.0069 H 0 0 0 0 0 0 1.8021 2.5592 1.7688 H 0 0 0 0 0 0 1.3977 0.5362 0.3788 H 0 0 0 0 0 0 -0.3789 0.5430 -1.3475 H 0 0 0 0 0 0 -1.3754 4.6115 -0.2860 H 0 0 0 0 0 0 -2.2574 1.7217 -2.3081 H 0 0 0 0 0 0 -2.6553 3.3278 -1.8823 H 0 0 0 0 0 0 6.2773 7.5280 1.3601 H 0 0 0 0 0 0 7.4821 6.3200 0.8913 H 0 0 0 0 0 0 6.2434 6.8273 -0.2660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02578172 > -97.1965 > 9.24394e-05 > 1 > ZINC02578172-818 $$$$ ZINC02582226 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.9377 -1.2287 0.2105 C 0 0 0 0 0 0 7.2361 -0.4793 -0.9391 C 0 0 0 0 0 0 5.8093 -1.0748 -1.1525 C 0 0 0 0 0 0 4.6297 -0.1807 -0.8085 C 0 0 0 0 0 0 4.7935 1.1743 -0.4474 C 0 0 0 0 0 0 3.6115 1.8876 -0.1399 C 0 0 0 0 0 0 2.3739 1.2132 -0.2245 C 0 0 0 0 0 0 2.3086 -0.0902 -0.5874 N 0 0 0 0 0 0 3.4174 -0.7780 -0.8738 N 0 0 0 0 0 0 1.0841 1.8740 0.0757 C 0 0 0 0 0 0 0.0196 1.1555 0.6713 C 0 0 0 0 0 0 -1.2065 1.7827 0.9694 C 0 0 0 0 0 0 -1.3883 3.1451 0.6749 C 0 0 0 0 0 0 -0.3438 3.8762 0.0818 C 0 0 0 0 0 0 0.8809 3.2446 -0.2139 C 0 0 0 0 0 0 -3.1415 4.0501 1.1011 Br 0 0 0 0 0 0 6.1417 1.7688 -0.3817 C 0 0 0 0 0 0 7.2314 1.0064 -0.5990 C 0 0 0 0 0 0 6.1978 3.1315 -0.1086 N 0 0 0 0 0 0 7.4448 3.7755 -0.1895 O 0 0 0 0 0 0 8.0671 -0.6748 -2.2229 C 0 0 0 0 0 0 8.0222 -2.2961 0.0021 H 0 0 0 0 0 0 8.9466 -0.8505 0.3804 H 0 0 0 0 0 0 7.3869 -1.1198 1.1460 H 0 0 0 0 0 0 5.6939 -2.0087 -0.6006 H 0 0 0 0 0 0 5.6722 -1.3493 -2.1992 H 0 0 0 0 0 0 3.6364 2.9172 0.1748 H 0 0 0 0 0 0 0.1455 0.1069 0.9027 H 0 0 0 0 0 0 -2.0087 1.2192 1.4228 H 0 0 0 0 0 0 -0.4880 4.9215 -0.1487 H 0 0 0 0 0 0 1.6640 3.8216 -0.6824 H 0 0 0 0 0 0 8.2113 1.4602 -0.5576 H 0 0 0 0 0 0 5.4210 3.7465 -0.3165 H 0 0 0 0 0 0 7.7702 3.8385 0.6986 H 0 0 0 0 0 0 7.6291 -0.1355 -3.0642 H 0 0 0 0 0 0 9.0881 -0.3105 -2.1013 H 0 0 0 0 0 0 8.1288 -1.7271 -2.5035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02582226 > 33.7972 > 6.26294e-05 > 1 > ZINC02582226-819 $$$$ ZINC02584063 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.4949 2.4590 -6.2733 C 0 0 0 0 0 0 -7.2301 2.1445 -4.7873 C 0 0 0 0 0 0 -6.4511 0.7934 -4.6806 C 0 0 0 0 0 0 -5.7094 0.6579 -3.3825 C 0 0 0 0 0 0 -5.4542 1.6996 -2.5379 C 0 0 0 0 0 0 -4.6010 1.2134 -1.1024 S 0 0 0 0 0 0 -4.6151 -0.4345 -1.7357 C 0 0 0 0 0 0 -5.2172 -0.5654 -2.9193 N 0 0 0 0 0 0 -4.0444 -1.5037 -1.0716 N 0 0 0 0 0 0 -3.2376 -1.4710 0.4572 S 0 0 0 0 0 0 -1.5956 -0.9948 0.0031 C 0 0 0 0 0 0 -0.8510 -1.8773 -0.8065 C 0 0 0 0 0 0 0.4431 -1.5309 -1.2388 C 0 0 0 0 0 0 0.9971 -0.2922 -0.8675 C 0 0 0 0 0 0 0.2568 0.5926 -0.0593 C 0 0 0 0 0 0 -1.0386 0.2512 0.3923 C 0 0 0 0 0 0 -1.7670 1.2081 1.2410 N 0 3 0 0 0 0 -1.7747 2.3815 0.8836 O 0 0 0 0 0 0 -2.2646 0.8045 2.2865 O 0 5 0 0 0 0 -5.8466 3.0717 -2.7754 C 0 0 0 0 0 0 -5.6984 3.9819 -1.9634 O 0 0 0 0 0 0 -6.4366 3.3416 -4.1665 C 0 0 0 0 0 0 -8.5963 1.9984 -4.0797 C 0 0 0 0 0 0 -8.0575 1.6591 -6.7567 H 0 0 0 0 0 0 -8.0697 3.3788 -6.3903 H 0 0 0 0 0 0 -6.5649 2.5850 -6.8293 H 0 0 0 0 0 0 -5.7237 0.7289 -5.4908 H 0 0 0 0 0 0 -7.1239 -0.0527 -4.8285 H 0 0 0 0 0 0 -4.1525 -2.4003 -1.5208 H 0 0 0 0 0 0 -1.2839 -2.8207 -1.1055 H 0 0 0 0 0 0 1.0056 -2.2119 -1.8618 H 0 0 0 0 0 0 1.9879 -0.0192 -1.2030 H 0 0 0 0 0 0 0.6824 1.5446 0.2245 H 0 0 0 0 0 0 -5.5988 3.6018 -4.8133 H 0 0 0 0 0 0 -7.0671 4.2291 -4.1100 H 0 0 0 0 0 0 -8.4838 1.7441 -3.0248 H 0 0 0 0 0 0 -9.1737 2.9226 -4.1304 H 0 0 0 0 0 0 -9.2018 1.2136 -4.5353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 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 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02584063 > 10.9557 > 8.36827e-05 > 1 > ZINC02584063-820 $$$$ ZINC02610066 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.7296 15.5687 -0.3673 C 0 0 0 0 0 0 2.1684 14.1006 -0.4049 C 0 0 0 0 0 0 1.0028 13.1347 -0.1609 C 0 0 0 0 0 0 1.4842 11.8035 -0.2104 O 0 0 0 0 0 0 0.6257 10.7833 -0.0199 C 0 0 0 0 0 0 -0.5768 10.9422 0.1947 O 0 0 0 0 0 0 1.2835 9.4468 -0.0990 C 0 0 0 0 0 0 2.6620 9.3103 -0.3897 C 0 0 0 0 0 0 3.2494 8.0340 -0.4682 C 0 0 0 0 0 0 2.4694 6.8835 -0.2528 C 0 0 0 0 0 0 1.0973 6.9973 0.0525 C 0 0 0 0 0 0 0.5094 8.2837 0.1178 C 0 0 0 0 0 0 0.3724 5.7901 0.2411 N 0 0 0 0 0 0 -0.8054 5.5835 0.8521 C 0 0 0 0 0 0 -1.4880 6.4516 1.3911 O 0 0 0 0 0 0 -1.2529 4.1786 0.8598 C 0 0 0 0 0 0 -2.3869 3.6116 1.3834 C 0 0 0 0 0 0 -2.3163 2.2157 1.1109 C 0 0 0 0 0 0 -1.1401 2.0539 0.4427 C 0 0 0 0 0 0 -0.4701 3.2213 0.2734 O 0 0 0 0 0 0 -0.4317 0.2908 -0.2372 Br 0 0 0 0 0 0 1.3005 15.8274 0.6013 H 0 0 0 0 0 0 2.5762 16.2329 -0.5433 H 0 0 0 0 0 0 0.9802 15.7762 -1.1320 H 0 0 0 0 0 0 2.9415 13.9342 0.3462 H 0 0 0 0 0 0 2.6242 13.8833 -1.3716 H 0 0 0 0 0 0 0.2293 13.2756 -0.9175 H 0 0 0 0 0 0 0.5492 13.3268 0.8128 H 0 0 0 0 0 0 3.2813 10.1795 -0.5600 H 0 0 0 0 0 0 4.3014 7.9381 -0.6948 H 0 0 0 0 0 0 2.9397 5.9130 -0.3175 H 0 0 0 0 0 0 -0.5446 8.3992 0.3272 H 0 0 0 0 0 0 0.8148 4.9449 -0.0843 H 0 0 0 0 0 0 -3.1675 4.1523 1.8998 H 0 0 0 0 0 0 -3.0226 1.4394 1.3660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC02610066 > 1.148 > 0.000147477 > 1 > ZINC02610066-821 $$$$ ZINC02620052 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.3733 -6.2443 -0.1931 C 0 0 0 0 0 0 6.1442 -7.4201 -0.1513 C 0 0 0 0 0 0 7.5422 -7.3522 -0.0016 C 0 0 0 0 0 0 8.1843 -6.0954 0.1105 C 0 0 0 0 0 0 7.3995 -4.9195 0.0723 C 0 0 0 0 0 0 5.9952 -4.9837 -0.0929 C 0 0 0 0 0 0 5.1571 -3.8374 -0.1281 N 0 0 0 0 0 0 5.4617 -2.5657 -0.4395 C 0 0 0 0 0 0 6.5824 -2.1833 -0.7648 O 0 0 0 0 0 0 4.3147 -1.5530 -0.3932 C 0 0 0 0 0 0 2.6702 -2.2729 -0.0535 S 0 0 0 0 0 0 1.4983 -0.9522 0.0567 C 0 0 0 0 0 0 0.1788 -1.2536 0.4453 C 0 0 0 0 0 0 -0.7810 -0.2288 0.5500 C 0 0 0 0 0 0 -0.4277 1.1040 0.2679 C 0 0 0 0 0 0 0.8950 1.4082 -0.1482 C 0 0 0 0 0 0 1.8541 0.3812 -0.2402 C 0 0 0 0 0 0 1.2685 2.6961 -0.4585 O 0 0 0 0 0 0 0.1808 3.5877 -0.6791 C 0 0 0 0 0 0 -0.8620 3.4108 0.4356 C 0 0 0 0 0 0 -1.3823 2.0865 0.3941 O 0 0 0 0 0 0 9.6453 -5.9888 0.2757 N 0 3 0 0 0 0 10.0805 -5.0149 0.8830 O 0 0 0 0 0 0 10.3603 -6.8568 -0.2127 O 0 5 0 0 0 0 8.2395 -8.5117 0.0556 F 0 0 0 0 0 0 4.3015 -6.3219 -0.3095 H 0 0 0 0 0 0 5.6652 -8.3849 -0.2302 H 0 0 0 0 0 0 7.9029 -3.9693 0.1743 H 0 0 0 0 0 0 4.1703 -3.9823 0.0402 H 0 0 0 0 0 0 4.2856 -1.0305 -1.3497 H 0 0 0 0 0 0 4.5474 -0.8141 0.3740 H 0 0 0 0 0 0 -0.0994 -2.2732 0.6688 H 0 0 0 0 0 0 -1.7902 -0.4620 0.8558 H 0 0 0 0 0 0 2.8527 0.6416 -0.5509 H 0 0 0 0 0 0 0.5584 4.6102 -0.6879 H 0 0 0 0 0 0 -0.2618 3.3978 -1.6580 H 0 0 0 0 0 0 -0.4208 3.6055 1.4142 H 0 0 0 0 0 0 -1.6822 4.1168 0.3046 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 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 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 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 32 1 0 0 0 14 15 1 0 0 0 14 33 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 34 1 0 0 0 18 19 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 37 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02620052 > 11.6694 > 0.000158505 > 1 > ZINC02620052-822 $$$$ ZINC02620381 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.1966 -7.8244 2.0270 C 0 0 0 0 0 0 -5.1358 -6.3092 2.0006 C 0 0 0 0 0 0 -4.0914 -5.6533 1.3150 C 0 0 0 0 0 0 -4.0270 -4.2433 1.2762 C 0 0 0 0 0 0 -5.0173 -3.4907 1.9529 C 0 0 0 0 0 0 -6.0597 -4.1440 2.6372 C 0 0 0 0 0 0 -6.1232 -5.5486 2.6615 C 0 0 0 0 0 0 -7.6319 -6.4565 3.6534 Br 0 0 0 0 0 0 -2.9341 -3.6621 0.5773 N 0 0 0 0 0 0 -2.7825 -2.4070 0.1222 C 0 0 0 0 0 0 -3.6263 -1.5157 0.2205 O 0 0 0 0 0 0 -1.4635 -2.1113 -0.5975 C 0 0 1 0 0 0 -0.6739 -2.6153 -0.0356 H 0 0 0 0 0 0 -1.4266 -2.6221 -2.0479 C 0 0 0 0 0 0 -1.2025 -0.6805 -0.5502 N 0 0 0 0 0 0 -0.0019 -0.0987 -0.5237 C 0 0 0 0 0 0 1.0497 -0.7322 -0.5986 O 0 0 0 0 0 0 -0.0092 1.3707 -0.3897 C 0 0 0 0 0 0 1.0259 2.2635 -0.3333 C 0 0 0 0 0 0 0.4446 3.5559 -0.2001 C 0 0 0 0 0 0 -0.9071 3.3593 -0.1844 C 0 0 0 0 0 0 -1.2011 2.0346 -0.2991 O 0 0 0 0 0 0 -5.1529 -8.1863 3.0548 H 0 0 0 0 0 0 -6.1295 -8.1724 1.5823 H 0 0 0 0 0 0 -4.3703 -8.2717 1.4745 H 0 0 0 0 0 0 -3.3396 -6.2429 0.8111 H 0 0 0 0 0 0 -4.9976 -2.4114 1.9695 H 0 0 0 0 0 0 -6.8143 -3.5658 3.1492 H 0 0 0 0 0 0 -2.1766 -4.2871 0.3533 H 0 0 0 0 0 0 -0.4538 -2.4372 -2.5050 H 0 0 0 0 0 0 -1.6122 -3.6952 -2.0976 H 0 0 0 0 0 0 -2.1820 -2.1270 -2.6596 H 0 0 0 0 0 0 -2.0156 -0.0903 -0.4233 H 0 0 0 0 0 0 2.0734 2.0030 -0.3830 H 0 0 0 0 0 0 0.9509 4.5074 -0.1250 H 0 0 0 0 0 0 -1.7610 4.0170 -0.1024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 9 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 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 30 1 0 0 0 14 31 1 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 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC02620381 > 12_R_15_10_14_13 > -16.0955 > 5.23411e-05 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC02620381-823 $$$$ ZINC02620382 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.8899 8.6631 -3.0439 C 0 0 0 0 0 0 8.5677 7.3484 -2.3596 C 0 0 0 0 0 0 7.2726 7.1119 -1.8521 C 0 0 0 0 0 0 6.9570 5.8892 -1.2206 C 0 0 0 0 0 0 7.9657 4.9050 -1.0839 C 0 0 0 0 0 0 9.2583 5.1400 -1.5897 C 0 0 0 0 0 0 9.5616 6.3558 -2.2279 C 0 0 0 0 0 0 11.4271 6.6632 -2.9419 Br 0 0 0 0 0 0 5.6346 5.7374 -0.7222 N 0 0 0 0 0 0 4.9727 4.6167 -0.3883 C 0 0 0 0 0 0 5.4326 3.4772 -0.4681 O 0 0 0 0 0 0 3.5430 4.8114 0.1246 C 0 0 2 0 0 0 3.0920 5.6030 -0.4778 H 0 0 0 0 0 0 3.4729 5.2306 1.6027 C 0 0 0 0 0 0 2.7830 3.5909 -0.1000 N 0 0 0 0 0 0 1.4727 3.5113 -0.3396 C 0 0 0 0 0 0 0.7320 4.4933 -0.3383 O 0 0 0 0 0 0 0.9575 2.1571 -0.6185 C 0 0 0 0 0 0 -0.3115 1.7287 -0.8979 C 0 0 0 0 0 0 -0.2358 0.3196 -1.0841 C 0 0 0 0 0 0 1.0771 -0.0123 -0.9049 C 0 0 0 0 0 0 1.8178 1.0944 -0.6204 O 0 0 0 0 0 0 9.6946 9.1763 -2.5165 H 0 0 0 0 0 0 9.2136 8.4851 -4.0699 H 0 0 0 0 0 0 8.0254 9.3265 -3.0718 H 0 0 0 0 0 0 6.5169 7.8765 -1.9581 H 0 0 0 0 0 0 7.7773 3.9640 -0.5893 H 0 0 0 0 0 0 10.0235 4.3851 -1.4861 H 0 0 0 0 0 0 5.0930 6.5841 -0.6550 H 0 0 0 0 0 0 2.4426 5.4105 1.9119 H 0 0 0 0 0 0 3.8861 4.4577 2.2521 H 0 0 0 0 0 0 4.0333 6.1482 1.7829 H 0 0 0 0 0 0 3.3297 2.7424 -0.1812 H 0 0 0 0 0 0 -1.1823 2.3656 -0.9581 H 0 0 0 0 0 0 -1.0393 -0.3635 -1.3193 H 0 0 0 0 0 0 1.6290 -0.9411 -0.9416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC02620382 > 12_S_15_10_14_13 > -16.104 > 4.39441e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC02620382-824 $$$$ ZINC02620592 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.5606 0.5732 -0.3224 C 0 0 0 0 0 0 -0.4217 1.5704 -0.3693 C 0 0 0 0 0 0 0.9134 1.1204 -0.4060 C 0 0 0 0 0 0 1.9693 2.0497 -0.4578 C 0 0 0 0 0 0 1.6953 3.4314 -0.4644 C 0 0 0 0 0 0 0.3590 3.8939 -0.4087 C 0 0 0 0 0 0 -0.6941 2.9542 -0.3737 C 0 0 0 0 0 0 0.0458 5.3618 -0.4270 C 0 0 0 0 0 0 -0.9893 5.7926 -0.9324 O 0 0 0 0 0 0 0.9361 6.1450 0.1862 N 0 0 0 0 0 0 0.9157 7.6006 0.2289 C 0 0 1 0 0 0 0.1812 7.9744 -0.4878 H 0 0 0 0 0 0 0.5225 8.0992 1.6505 C 0 0 0 0 0 0 0.4650 9.6366 1.7505 C 0 0 0 0 0 0 -0.8157 7.5074 2.1372 C 0 0 0 0 0 0 2.3092 8.0591 -0.2254 C 0 0 0 0 0 0 3.2944 7.4275 0.1600 O 0 0 0 0 0 0 2.3395 9.1297 -1.0351 N 0 0 0 0 0 0 3.4516 9.7997 -1.5947 C 0 0 0 0 0 0 4.7282 9.5196 -1.3193 N 0 0 0 0 0 0 5.6154 10.3471 -2.0100 C 0 0 0 0 0 0 4.9877 11.2694 -2.8096 C 0 0 0 0 0 0 3.2519 11.1297 -2.7260 S 0 0 0 0 0 0 -1.8212 0.3487 0.7120 H 0 0 0 0 0 0 -2.4450 0.9704 -0.8217 H 0 0 0 0 0 0 -1.2849 -0.3577 -0.8185 H 0 0 0 0 0 0 1.1329 0.0624 -0.4016 H 0 0 0 0 0 0 2.9916 1.7022 -0.4976 H 0 0 0 0 0 0 2.5199 4.1279 -0.5219 H 0 0 0 0 0 0 -1.7168 3.3048 -0.3487 H 0 0 0 0 0 0 1.7799 5.7198 0.5425 H 0 0 0 0 0 0 1.2939 7.7631 2.3465 H 0 0 0 0 0 0 -0.2640 10.0545 1.0555 H 0 0 0 0 0 0 0.1791 9.9522 2.7545 H 0 0 0 0 0 0 1.4320 10.0960 1.5436 H 0 0 0 0 0 0 -0.7667 6.4231 2.2387 H 0 0 0 0 0 0 -1.0922 7.9013 3.1156 H 0 0 0 0 0 0 -1.6265 7.7365 1.4445 H 0 0 0 0 0 0 1.4425 9.5080 -1.2892 H 0 0 0 0 0 0 6.6783 10.2088 -1.8701 H 0 0 0 0 0 0 5.4422 12.0184 -3.4401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 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 31 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 15 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC02620592 > 11_S_10_16_13_12 > -26.375 > 0.00010976 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC02620592-825 $$$$ ZINC02620593 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1997 0.8706 -1.0863 C 0 0 0 0 0 0 -1.0771 1.6894 -0.4839 C 0 0 0 0 0 0 0.0301 1.0479 0.1067 C 0 0 0 0 0 0 1.0653 1.8118 0.6780 C 0 0 0 0 0 0 1.0005 3.2187 0.6558 C 0 0 0 0 0 0 -0.0999 3.8729 0.0527 C 0 0 0 0 0 0 -1.1413 3.0982 -0.5032 C 0 0 0 0 0 0 -0.1946 5.3710 0.0315 C 0 0 0 0 0 0 -1.2809 5.9473 0.0562 O 0 0 0 0 0 0 0.9691 6.0163 -0.0694 N 0 0 0 0 0 0 1.1671 7.4591 -0.0465 C 0 0 2 0 0 0 0.3030 7.9147 0.4426 H 0 0 0 0 0 0 1.2732 8.0412 -1.4852 C 0 0 0 0 0 0 2.3832 7.3874 -2.3330 C 0 0 0 0 0 0 -0.0685 7.9971 -2.2379 C 0 0 0 0 0 0 2.3739 7.7656 0.8525 C 0 0 0 0 0 0 3.2442 6.9048 0.9956 O 0 0 0 0 0 0 2.3811 8.9803 1.4245 N 0 0 0 0 0 0 3.3467 9.5640 2.2770 C 0 0 0 0 0 0 4.5150 9.0044 2.6023 N 0 0 0 0 0 0 5.2719 9.8097 3.4552 C 0 0 0 0 0 0 4.6593 10.9980 3.7661 C 0 0 0 0 0 0 3.1016 11.1483 2.9975 S 0 0 0 0 0 0 -2.9656 0.6749 -0.3356 H 0 0 0 0 0 0 -2.6626 1.3998 -1.9197 H 0 0 0 0 0 0 -1.8297 -0.0850 -1.4586 H 0 0 0 0 0 0 0.0865 -0.0309 0.1314 H 0 0 0 0 0 0 1.9081 1.3177 1.1394 H 0 0 0 0 0 0 1.7974 3.7864 1.1152 H 0 0 0 0 0 0 -1.9931 3.5954 -0.9466 H 0 0 0 0 0 0 1.8208 5.4743 -0.0441 H 0 0 0 0 0 0 1.5327 9.0965 -1.3858 H 0 0 0 0 0 0 2.1809 6.3313 -2.5150 H 0 0 0 0 0 0 2.4719 7.8738 -3.3048 H 0 0 0 0 0 0 3.3573 7.4576 -1.8476 H 0 0 0 0 0 0 -0.8665 8.4608 -1.6571 H 0 0 0 0 0 0 -0.0053 8.5256 -3.1894 H 0 0 0 0 0 0 -0.3749 6.9731 -2.4540 H 0 0 0 0 0 0 1.5812 9.5589 1.2306 H 0 0 0 0 0 0 6.2371 9.4567 3.7902 H 0 0 0 0 0 0 5.0309 11.7893 4.3993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 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 31 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 15 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC02620593 > 11_R_10_16_13_12 > -27.2304 > 6.08077e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC02620593-826 $$$$ ZINC02623838 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.9660 -1.1630 0.9850 C 0 0 0 0 0 0 1.6873 -1.5299 0.2175 C 0 0 0 0 0 0 0.7061 -2.3451 1.0728 C 0 0 0 0 0 0 1.0329 -0.3230 -0.3780 C 0 0 0 0 0 0 0.5428 0.6699 0.3756 N 0 0 0 0 0 0 0.5368 0.7557 1.3771 H 0 0 0 0 0 0 0.0581 1.5296 -0.5245 C 0 0 0 0 0 0 0.2280 1.1115 -1.7810 N 0 0 0 0 0 0 0.8707 -0.1100 -1.6846 N 0 0 0 0 0 0 -0.7068 3.0292 -0.0244 S 0 0 0 0 0 0 -1.1213 3.6991 -1.6737 C 0 0 0 0 0 0 -1.8297 5.0545 -1.6579 C 0 0 0 0 0 0 -2.1428 5.5738 -2.7255 O 0 0 0 0 0 0 -2.0655 5.5949 -0.4511 N 0 0 0 0 0 0 -2.6908 6.8175 -0.0844 C 0 0 0 0 0 0 -3.2184 7.7579 -1.0035 C 0 0 0 0 0 0 -3.8206 8.9437 -0.5385 C 0 0 0 0 0 0 -3.9024 9.2027 0.8427 C 0 0 0 0 0 0 -3.3801 8.2723 1.7606 C 0 0 0 0 0 0 -2.7779 7.0868 1.2986 C 0 0 0 0 0 0 -2.0338 5.7634 2.6349 Br 0 0 0 0 0 0 3.6692 -0.6393 0.3360 H 0 0 0 0 0 0 2.7539 -0.5156 1.8359 H 0 0 0 0 0 0 3.4682 -2.0545 1.3613 H 0 0 0 0 0 0 1.9875 -2.1657 -0.6177 H 0 0 0 0 0 0 -0.1628 -2.6438 0.4848 H 0 0 0 0 0 0 1.1750 -3.2540 1.4503 H 0 0 0 0 0 0 0.3474 -1.7744 1.9293 H 0 0 0 0 0 0 -0.2070 3.7995 -2.2597 H 0 0 0 0 0 0 -1.7592 2.9876 -2.1994 H 0 0 0 0 0 0 -1.7397 5.0296 0.3231 H 0 0 0 0 0 0 -3.1760 7.5977 -2.0699 H 0 0 0 0 0 0 -4.2203 9.6552 -1.2472 H 0 0 0 0 0 0 -4.3648 10.1130 1.1969 H 0 0 0 0 0 0 -3.4394 8.4643 2.8216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC02623838 > -36.37 > 0.000125577 > 1 > ZINC02623838-827 $$$$ ZINC02626159 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.3157 -2.0745 -0.4755 C 0 0 0 0 0 0 -9.7915 -1.8174 -0.5169 C 0 0 0 0 0 0 -9.2383 -2.3716 -1.8464 C 0 0 0 0 0 0 -9.1384 -2.5551 0.6708 C 0 0 0 0 0 0 -9.5030 -0.2979 -0.4194 C 0 0 0 0 0 0 -10.4214 0.5206 -0.3648 O 0 0 0 0 0 0 -8.0363 0.1500 -0.3914 C 0 0 0 0 0 0 -7.8337 1.9623 -0.3832 S 0 0 0 0 0 0 -6.0770 2.0363 -0.3300 C 0 0 0 0 0 0 -5.2692 0.9686 -0.3257 N 0 0 0 0 0 0 -3.9296 1.3255 -0.2779 N 0 0 0 0 0 0 -3.7633 2.6522 -0.2514 C 0 0 0 0 0 0 -5.2494 3.5864 -0.2772 S 0 0 0 0 0 0 -2.5355 3.3031 -0.2028 N 0 0 0 0 0 0 -1.2576 2.8933 -0.1007 C 0 0 0 0 0 0 -0.3358 3.6991 0.6003 C 0 0 0 0 0 0 1.0120 3.3056 0.7139 C 0 0 0 0 0 0 1.4491 2.1052 0.1224 C 0 0 0 0 0 0 0.5358 1.3004 -0.5847 C 0 0 0 0 0 0 -0.8118 1.6938 -0.6983 C 0 0 0 0 0 0 -11.8274 -1.5817 -1.3039 H 0 0 0 0 0 0 -11.5463 -3.1381 -0.5382 H 0 0 0 0 0 0 -11.7598 -1.6991 0.4479 H 0 0 0 0 0 0 -8.1496 -2.3298 -1.8901 H 0 0 0 0 0 0 -9.5210 -3.4156 -1.9859 H 0 0 0 0 0 0 -9.6253 -1.8150 -2.7018 H 0 0 0 0 0 0 -9.4577 -2.1342 1.6258 H 0 0 0 0 0 0 -9.4106 -3.6111 0.6761 H 0 0 0 0 0 0 -8.0494 -2.5088 0.6362 H 0 0 0 0 0 0 -7.5193 -0.2564 -1.2595 H 0 0 0 0 0 0 -7.5588 -0.2593 0.4981 H 0 0 0 0 0 0 -2.6445 4.2938 -0.0563 H 0 0 0 0 0 0 -0.6511 4.6222 1.0639 H 0 0 0 0 0 0 1.7108 3.9254 1.2564 H 0 0 0 0 0 0 2.4828 1.8023 0.2096 H 0 0 0 0 0 0 0.8665 0.3798 -1.0428 H 0 0 0 0 0 0 -1.4944 1.0658 -1.2518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 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 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 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02626159 > 1.48247 > 0.000168179 > 1 > ZINC02626159-828 $$$$ ZINC02629268 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.0067 3.0032 0.2926 C 0 0 0 0 0 0 -0.6525 1.5622 0.1665 C 0 0 0 0 0 0 -0.3140 1.0210 -1.0098 N 0 0 0 0 0 0 -0.0297 -0.3298 -0.8466 C 0 0 0 0 0 0 0.3685 -1.2327 -1.8532 C 0 0 0 0 0 0 0.6237 -2.5860 -1.5614 C 0 0 0 0 0 0 0.4766 -3.0701 -0.2454 C 0 0 0 0 0 0 0.0969 -2.1813 0.7820 C 0 0 0 0 0 0 -0.1584 -0.8321 0.4795 C 0 0 0 0 0 0 -0.6541 0.4688 1.5570 S 0 0 0 0 0 0 0.7087 -4.3692 0.0044 N 0 0 0 0 0 0 -0.1047 -5.4202 1.1038 S 0 0 0 0 0 0 0.2832 -6.7715 0.6767 O 0 0 0 0 0 0 0.2053 -4.9138 2.4490 O 0 0 0 0 0 0 -1.8357 -5.1481 0.7294 C 0 0 0 0 0 0 -2.6021 -4.2841 1.5344 C 0 0 0 0 0 0 -3.9544 -4.0512 1.2153 C 0 0 0 0 0 0 -4.5413 -4.6813 0.0942 C 0 0 0 0 0 0 -3.7633 -5.5497 -0.7039 C 0 0 0 0 0 0 -2.4099 -5.7831 -0.3877 C 0 0 0 0 0 0 -6.0015 -4.4294 -0.2566 C 0 0 0 0 0 0 -6.9397 -4.9121 0.8595 C 0 0 0 0 0 0 -6.2478 -2.9548 -0.6086 C 0 0 0 0 0 0 -1.2487 3.2472 1.3270 H 0 0 0 0 0 0 -0.1682 3.6225 -0.0262 H 0 0 0 0 0 0 -1.8698 3.2314 -0.3326 H 0 0 0 0 0 0 0.4744 -0.8641 -2.8611 H 0 0 0 0 0 0 0.9221 -3.2482 -2.3616 H 0 0 0 0 0 0 0.0100 -2.5135 1.8059 H 0 0 0 0 0 0 1.2011 -4.8869 -0.7056 H 0 0 0 0 0 0 -2.1484 -3.8041 2.3890 H 0 0 0 0 0 0 -4.5386 -3.3858 1.8343 H 0 0 0 0 0 0 -4.1985 -6.0402 -1.5627 H 0 0 0 0 0 0 -1.8068 -6.4439 -0.9930 H 0 0 0 0 0 0 -6.2357 -5.0149 -1.1471 H 0 0 0 0 0 0 -7.9849 -4.7828 0.5775 H 0 0 0 0 0 0 -6.7847 -5.9713 1.0677 H 0 0 0 0 0 0 -6.7791 -4.3652 1.7888 H 0 0 0 0 0 0 -5.6071 -2.6386 -1.4325 H 0 0 0 0 0 0 -7.2812 -2.7914 -0.9152 H 0 0 0 0 0 0 -6.0473 -2.2975 0.2377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 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 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02629268 > -28.4759 > 8.64867e-05 > 1 > ZINC02629268-829 $$$$ ZINC02632868 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.1288 -0.7355 -2.8312 C 0 0 0 0 0 0 5.3022 -0.6390 -1.3085 C 0 0 0 0 0 0 6.5002 0.2765 -0.9205 C 0 0 0 0 0 0 5.8222 1.3711 -0.1733 C 0 0 0 0 0 0 6.3953 2.5032 0.4285 C 0 0 0 0 0 0 5.5305 3.4051 1.0853 C 0 0 0 0 0 0 4.1356 3.1646 1.1284 C 0 0 0 0 0 0 3.5788 2.0115 0.5119 C 0 0 0 0 0 0 4.4615 1.1285 -0.1360 C 0 0 0 0 0 0 4.1126 -0.0254 -0.7810 O 0 0 0 0 0 0 2.2405 1.6927 0.5004 O 0 0 0 0 0 0 1.3292 2.5749 1.1516 C 0 0 0 0 0 0 -0.0915 2.0246 1.0125 C 0 0 0 0 0 0 -1.0270 2.6470 1.5112 O 0 0 0 0 0 0 -0.1947 0.8704 0.3344 N 0 0 0 0 0 0 -1.3328 0.0949 0.0223 C 0 0 0 0 0 0 -2.5842 0.4027 0.3748 N 0 0 0 0 0 0 -3.5091 -0.5441 -0.0686 C 0 0 0 0 0 0 -2.9370 -1.5789 -0.7658 C 0 0 0 0 0 0 -1.2070 -1.4011 -0.8915 S 0 0 0 0 0 0 5.4189 -2.0308 -0.6706 C 0 0 0 0 0 0 5.9981 -1.1943 -3.3025 H 0 0 0 0 0 0 4.2541 -1.3329 -3.0895 H 0 0 0 0 0 0 4.9910 0.2524 -3.2721 H 0 0 0 0 0 0 7.0223 0.6802 -1.7886 H 0 0 0 0 0 0 7.2251 -0.2250 -0.2786 H 0 0 0 0 0 0 7.4607 2.6789 0.3908 H 0 0 0 0 0 0 5.9365 4.2870 1.5595 H 0 0 0 0 0 0 3.5139 3.8817 1.6418 H 0 0 0 0 0 0 1.3648 3.5684 0.7024 H 0 0 0 0 0 0 1.5676 2.6631 2.2126 H 0 0 0 0 0 0 0.6931 0.5185 0.0043 H 0 0 0 0 0 0 -4.5559 -0.3998 0.1584 H 0 0 0 0 0 0 -3.4282 -2.4307 -1.2105 H 0 0 0 0 0 0 5.4861 -1.9584 0.4155 H 0 0 0 0 0 0 4.5477 -2.6435 -0.9034 H 0 0 0 0 0 0 6.3037 -2.5589 -1.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02632868 > -3.01904 > 5.27992e-05 > 1 > ZINC02632868-830 $$$$ ZINC02634583 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.7704 -0.7725 -1.0940 C 0 0 0 0 0 0 -4.4398 -0.2206 -0.6244 C 0 0 0 0 0 0 -4.3505 0.4522 0.6110 C 0 0 0 0 0 0 -3.1158 0.9647 1.0536 C 0 0 0 0 0 0 -1.9559 0.8052 0.2591 C 0 0 0 0 0 0 -2.0483 0.1295 -0.9756 C 0 0 0 0 0 0 -3.2850 -0.3825 -1.4165 C 0 0 0 0 0 0 -0.9270 -0.0263 -1.7435 O 0 0 0 0 0 0 -0.6661 1.2793 0.6058 N 0 0 0 0 0 0 -0.2314 1.9502 1.6831 C 0 0 0 0 0 0 -0.9378 2.2948 2.6287 O 0 0 0 0 0 0 1.2602 2.2956 1.7021 C 0 0 0 0 0 0 1.8886 1.8066 0.5173 O 0 0 0 0 0 0 3.2383 2.0249 0.3575 C 0 0 0 0 0 0 4.0533 2.7065 1.2945 C 0 0 0 0 0 0 5.4277 2.8817 1.0431 C 0 0 0 0 0 0 6.0055 2.3828 -0.1389 C 0 0 0 0 0 0 5.2027 1.7018 -1.0800 C 0 0 0 0 0 0 3.8261 1.5289 -0.8233 C 0 0 0 0 0 0 5.8068 1.1562 -2.3608 C 0 0 0 0 0 0 7.6948 2.6160 -0.4143 Cl 0 0 0 0 0 0 -6.5982 -0.1830 -0.6986 H 0 0 0 0 0 0 -5.8380 -0.7567 -2.1821 H 0 0 0 0 0 0 -5.8911 -1.8021 -0.7562 H 0 0 0 0 0 0 -5.2278 0.5799 1.2290 H 0 0 0 0 0 0 -3.0858 1.4742 2.0042 H 0 0 0 0 0 0 -3.3558 -0.9013 -2.3609 H 0 0 0 0 0 0 -1.0956 -0.4913 -2.5481 H 0 0 0 0 0 0 0.0432 1.0710 -0.0861 H 0 0 0 0 0 0 1.3627 3.3794 1.7731 H 0 0 0 0 0 0 1.7075 1.8451 2.5893 H 0 0 0 0 0 0 3.6522 3.1053 2.2135 H 0 0 0 0 0 0 6.0447 3.4020 1.7605 H 0 0 0 0 0 0 3.2043 1.0092 -1.5376 H 0 0 0 0 0 0 6.2462 1.9644 -2.9462 H 0 0 0 0 0 0 6.5903 0.4333 -2.1317 H 0 0 0 0 0 0 5.0582 0.6595 -2.9782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02634583 > -9.94881 > 9.78809e-05 > 1 > ZINC02634583-831 $$$$ ZINC02635859 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.8821 -4.0832 -1.0784 C 0 0 0 0 0 0 7.6324 -3.3626 -0.6151 C 0 0 0 0 0 0 7.1041 -3.6177 0.6666 C 0 0 0 0 0 0 5.9445 -2.9487 1.1034 C 0 0 0 0 0 0 5.3039 -2.0144 0.2561 C 0 0 0 0 0 0 5.8361 -1.7593 -1.0252 C 0 0 0 0 0 0 6.9966 -2.4301 -1.4599 C 0 0 0 0 0 0 5.2176 -0.8545 -1.8446 O 0 0 0 0 0 0 4.1362 -1.2867 0.5921 N 0 0 0 0 0 0 3.3827 -1.2835 1.7019 C 0 0 0 0 0 0 3.5962 -1.9694 2.6998 O 0 0 0 0 0 0 2.1760 -0.3412 1.6839 C 0 0 0 0 0 0 2.1267 0.3480 0.4355 O 0 0 0 0 0 0 1.1089 1.2491 0.2171 C 0 0 0 0 0 0 0.0941 1.5406 1.1629 C 0 0 0 0 0 0 -0.9133 2.4772 0.8608 C 0 0 0 0 0 0 -0.9191 3.1312 -0.3840 C 0 0 0 0 0 0 0.0838 2.8484 -1.3288 C 0 0 0 0 0 0 1.0953 1.9109 -1.0313 C 0 0 0 0 0 0 2.1739 1.6111 -2.0558 C 0 0 0 0 0 0 -2.1537 4.2777 -0.7515 Cl 0 0 0 0 0 0 8.9645 -5.0629 -0.6064 H 0 0 0 0 0 0 8.8699 -4.2321 -2.1584 H 0 0 0 0 0 0 9.7685 -3.5032 -0.8205 H 0 0 0 0 0 0 7.5842 -4.3278 1.3248 H 0 0 0 0 0 0 5.5679 -3.1691 2.0902 H 0 0 0 0 0 0 7.4058 -2.2346 -2.4398 H 0 0 0 0 0 0 5.6551 -0.7598 -2.6764 H 0 0 0 0 0 0 3.8210 -0.6618 -0.1393 H 0 0 0 0 0 0 2.2738 0.3640 2.5105 H 0 0 0 0 0 0 1.2716 -0.9322 1.8345 H 0 0 0 0 0 0 0.0634 1.0604 2.1287 H 0 0 0 0 0 0 -1.6842 2.6957 1.5849 H 0 0 0 0 0 0 0.0701 3.3561 -2.2819 H 0 0 0 0 0 0 2.1588 0.5534 -2.3207 H 0 0 0 0 0 0 2.0372 2.1926 -2.9676 H 0 0 0 0 0 0 3.1575 1.8445 -1.6470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02635859 > -12.2939 > 0.000143752 > 1 > ZINC02635859-832 $$$$ ZINC02635976 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.0792 -1.0325 -0.7498 C 0 0 0 0 0 0 3.7264 -0.3318 0.5766 C 0 0 0 0 0 0 4.8381 0.6961 0.8785 C 0 0 0 0 0 0 3.7265 -1.3691 1.7173 C 0 0 0 0 0 0 2.3324 0.3100 0.4605 C 0 0 0 0 0 0 2.1247 1.7051 0.5794 C 0 0 0 0 0 0 0.8342 2.2572 0.4633 C 0 0 0 0 0 0 -0.2869 1.4255 0.2319 C 0 0 0 0 0 0 -0.0863 0.0356 0.1202 C 0 0 0 0 0 0 1.2084 -0.5122 0.2219 C 0 0 0 0 0 0 -1.1617 -0.7390 -0.0823 N 0 0 0 0 0 0 -1.5501 -2.2109 0.7045 S 0 0 0 0 0 0 -3.0100 -2.3353 0.5930 O 0 0 0 0 0 0 -0.6354 -3.2295 0.1695 O 0 0 0 0 0 0 -1.1729 -1.9659 2.4218 C 0 0 0 0 0 0 -1.9847 -1.3714 3.3540 C 0 0 0 0 0 0 -1.3812 -1.3009 4.6454 C 0 0 0 0 0 0 -0.1255 -1.8462 4.6534 C 0 0 0 0 0 0 0.3540 -2.4667 3.1008 S 0 0 0 0 0 0 0.9685 -1.9719 5.9703 Cl 0 0 0 0 0 0 -1.5848 1.8837 0.1186 O 0 0 0 0 0 0 -1.8077 3.2844 0.1902 C 0 0 0 0 0 0 4.0715 -0.3272 -1.5816 H 0 0 0 0 0 0 5.0712 -1.4837 -0.7114 H 0 0 0 0 0 0 3.3761 -1.8293 -0.9934 H 0 0 0 0 0 0 4.6603 1.2169 1.8202 H 0 0 0 0 0 0 5.8117 0.2119 0.9628 H 0 0 0 0 0 0 4.9246 1.4421 0.0876 H 0 0 0 0 0 0 3.0347 -2.1897 1.5284 H 0 0 0 0 0 0 4.7129 -1.8142 1.8515 H 0 0 0 0 0 0 3.4413 -0.9129 2.6661 H 0 0 0 0 0 0 2.9443 2.3834 0.7585 H 0 0 0 0 0 0 0.7330 3.3268 0.5604 H 0 0 0 0 0 0 1.3410 -1.5785 0.1134 H 0 0 0 0 0 0 -1.9859 -0.1899 -0.2718 H 0 0 0 0 0 0 -2.9739 -0.9922 3.1426 H 0 0 0 0 0 0 -1.8726 -0.8630 5.5018 H 0 0 0 0 0 0 -2.8711 3.4867 0.0626 H 0 0 0 0 0 0 -1.5103 3.6863 1.1596 H 0 0 0 0 0 0 -1.2748 3.8143 -0.6005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02635976 > -41.1655 > 7.0421e-05 > 1 > ZINC02635976-833 $$$$ ZINC02637323 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.2533 1.0884 0.6375 C 0 0 0 0 0 0 0.8009 1.3894 0.3142 C 0 0 0 0 0 0 -0.1911 0.4405 0.6408 C 0 0 0 0 0 0 -1.5443 0.6970 0.3513 C 0 0 0 0 0 0 -1.9161 1.9057 -0.2636 C 0 0 0 0 0 0 -0.9297 2.8556 -0.5983 C 0 0 0 0 0 0 0.4293 2.6044 -0.3110 C 0 0 0 0 0 0 1.4728 3.6436 -0.6809 C 0 0 0 0 0 0 -3.6214 2.1991 -0.6116 S 0 0 0 0 0 0 -3.8745 4.0045 -0.5530 C 0 0 0 0 0 0 -5.3388 4.4448 -0.4973 C 0 0 0 0 0 0 -5.6233 5.5930 -0.8319 O 0 0 0 0 0 0 -6.2229 3.5249 -0.0737 N 0 0 0 0 0 0 -7.5698 3.6135 0.1047 C 0 0 0 0 0 0 -8.4158 2.5621 0.4108 C 0 0 0 0 0 0 -9.7787 2.9683 0.5807 C 0 0 0 0 0 0 -9.9755 4.3062 0.3767 C 0 0 0 0 0 0 -8.4863 5.1093 -0.0096 S 0 0 0 0 0 0 -7.9582 1.1485 0.5898 C 0 0 0 0 0 0 -6.8339 0.8421 0.9715 O 0 0 0 0 0 0 -8.8330 0.2156 0.2326 N 0 0 0 0 0 0 2.8533 1.0804 -0.2725 H 0 0 0 0 0 0 2.6578 1.8410 1.3145 H 0 0 0 0 0 0 2.3615 0.1154 1.1173 H 0 0 0 0 0 0 0.0780 -0.4914 1.1161 H 0 0 0 0 0 0 -2.2994 -0.0328 0.6046 H 0 0 0 0 0 0 -1.2089 3.7775 -1.0840 H 0 0 0 0 0 0 2.1973 3.2251 -1.3798 H 0 0 0 0 0 0 1.0191 4.5153 -1.1532 H 0 0 0 0 0 0 2.0041 3.9846 0.2078 H 0 0 0 0 0 0 -3.3700 4.4050 0.3264 H 0 0 0 0 0 0 -3.4093 4.4588 -1.4278 H 0 0 0 0 0 0 -5.8136 2.6189 0.1316 H 0 0 0 0 0 0 -10.5603 2.2744 0.8522 H 0 0 0 0 0 0 -10.8907 4.8772 0.4382 H 0 0 0 0 0 0 -9.7228 0.4815 -0.1532 H 0 0 0 0 0 0 -8.5466 -0.7471 0.3038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02637323 > -17.21 > 9.62626e-05 > 1 > ZINC02637323-834 $$$$ ZINC02637498 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3070 -8.6167 -0.4724 C 0 0 0 0 0 0 2.3291 -7.5147 -0.2870 C 0 0 0 0 0 0 2.8557 -7.2459 0.9914 C 0 0 0 0 0 0 3.8010 -6.2178 1.1629 C 0 0 0 0 0 0 4.2213 -5.4447 0.0604 C 0 0 0 0 0 0 3.7000 -5.7166 -1.2268 C 0 0 0 0 0 0 2.7535 -6.7500 -1.3921 C 0 0 0 0 0 0 4.1397 -4.9103 -2.4360 C 0 0 0 0 0 0 5.4001 -4.1391 0.2875 S 0 0 0 0 0 0 5.0980 -3.4051 1.9300 C 0 0 0 0 0 0 3.6600 -2.9386 2.1702 C 0 0 0 0 0 0 3.2057 -2.9803 3.3118 O 0 0 0 0 0 0 2.9982 -2.4735 1.0969 N 0 0 0 0 0 0 1.7060 -2.0625 0.9821 C 0 0 0 0 0 0 1.1688 -1.3550 -0.0787 C 0 0 0 0 0 0 -0.2386 -1.1246 0.0566 C 0 0 0 0 0 0 -0.7611 -1.6227 1.2181 C 0 0 0 0 0 0 0.4577 -2.4109 2.1693 S 0 0 0 0 0 0 1.9598 -0.9049 -1.2669 C 0 0 0 0 0 0 2.9743 -1.4696 -1.6615 O 0 0 0 0 0 0 1.5389 0.2151 -1.8428 N 0 0 0 0 0 0 1.4387 -9.4009 0.2736 H 0 0 0 0 0 0 0.2989 -8.2138 -0.3735 H 0 0 0 0 0 0 1.4007 -9.0724 -1.4586 H 0 0 0 0 0 0 2.5373 -7.8237 1.8469 H 0 0 0 0 0 0 4.1950 -6.0305 2.1496 H 0 0 0 0 0 0 2.3483 -6.9566 -2.3721 H 0 0 0 0 0 0 5.2163 -5.0016 -2.5815 H 0 0 0 0 0 0 3.6461 -5.2489 -3.3465 H 0 0 0 0 0 0 3.9007 -3.8564 -2.2972 H 0 0 0 0 0 0 5.7614 -2.5500 2.0568 H 0 0 0 0 0 0 5.3730 -4.1258 2.6999 H 0 0 0 0 0 0 3.5362 -2.4602 0.2373 H 0 0 0 0 0 0 -0.8176 -0.6130 -0.6979 H 0 0 0 0 0 0 -1.7805 -1.5918 1.5749 H 0 0 0 0 0 0 0.7520 0.7116 -1.4613 H 0 0 0 0 0 0 2.0669 0.5694 -2.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02637498 > -20.2709 > 7.16986e-05 > 1 > ZINC02637498-835 $$$$ ZINC02639622 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.2627 3.1893 -0.3324 C 0 0 0 0 0 0 0.8479 1.8202 -0.0550 C 0 0 0 0 0 0 1.6219 1.6023 1.1019 C 0 0 0 0 0 0 2.1702 0.3313 1.3614 C 0 0 0 0 0 0 1.9549 -0.7377 0.4585 C 0 0 0 0 0 0 1.1729 -0.5132 -0.6945 C 0 0 0 0 0 0 0.6252 0.7579 -0.9531 C 0 0 0 0 0 0 2.4594 -2.0520 0.6498 N 0 0 0 0 0 0 3.4099 -2.4977 1.4892 C 0 0 0 0 0 0 4.0563 -1.8023 2.2685 O 0 0 0 0 0 0 3.6992 -3.9945 1.4032 C 0 0 0 0 0 0 4.5423 -4.2964 0.2372 N 0 0 0 0 0 0 5.9897 -4.1571 0.4350 C 0 0 0 0 0 0 3.9601 -4.7070 -0.9165 C 0 0 0 0 0 0 2.7431 -4.6042 -1.0891 O 0 0 0 0 0 0 4.7872 -5.2409 -2.0275 C 0 0 0 0 0 0 4.5390 -5.2280 -3.3777 C 0 0 0 0 0 0 5.6202 -5.9053 -4.0098 C 0 0 0 0 0 0 6.4294 -6.2917 -2.9852 C 0 0 0 0 0 0 5.9499 -5.9161 -1.7745 O 0 0 0 0 0 0 8.1547 -7.3162 -3.1997 Br 0 0 0 0 0 0 0.9706 3.7922 -0.9015 H 0 0 0 0 0 0 -0.6614 3.1104 -0.9057 H 0 0 0 0 0 0 0.0367 3.7113 0.5980 H 0 0 0 0 0 0 1.7996 2.4077 1.7998 H 0 0 0 0 0 0 2.7477 0.2020 2.2641 H 0 0 0 0 0 0 0.9892 -1.3146 -1.3954 H 0 0 0 0 0 0 0.0337 0.9123 -1.8439 H 0 0 0 0 0 0 2.0914 -2.7577 0.0249 H 0 0 0 0 0 0 4.2146 -4.3023 2.3140 H 0 0 0 0 0 0 2.7625 -4.5557 1.4032 H 0 0 0 0 0 0 6.4481 -5.1281 0.6259 H 0 0 0 0 0 0 6.4722 -3.7068 -0.4339 H 0 0 0 0 0 0 6.2170 -3.5141 1.2868 H 0 0 0 0 0 0 3.6733 -4.7806 -3.8450 H 0 0 0 0 0 0 5.7817 -6.0923 -5.0613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC02639622 > 1.57051 > 0.000125679 > 1 > ZINC02639622-836 $$$$ ZINC02647919 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.7411 3.6837 -1.1369 C 0 0 0 0 0 0 -3.6949 3.5504 -0.1091 C 0 0 0 0 0 0 -3.5987 2.4875 0.8108 C 0 0 0 0 0 0 -2.5507 1.5481 0.7073 C 0 0 0 0 0 0 -1.5887 1.6971 -0.3182 C 0 0 0 0 0 0 -1.6861 2.7576 -1.2416 C 0 0 0 0 0 0 -0.5682 0.8325 -0.3509 N 0 0 0 0 0 0 1.0716 1.2272 -0.0815 S 0 0 0 0 0 0 1.7550 -0.0584 0.1200 O 0 0 0 0 0 0 1.4630 2.1617 -1.1462 O 0 0 0 0 0 0 1.1214 2.0965 1.4647 C 0 0 0 0 0 0 1.5509 1.5924 2.6656 C 0 0 0 0 0 0 1.4328 2.5326 3.7324 C 0 0 0 0 0 0 0.9173 3.7268 3.3059 C 0 0 0 0 0 0 0.5727 3.7470 1.6007 S 0 0 0 0 0 0 0.5904 5.1321 4.2358 Cl 0 0 0 0 0 0 -2.4475 0.5258 1.5902 N 0 0 0 0 0 0 -2.6882 -0.8572 1.1734 C 0 0 0 0 0 0 -1.7527 -1.8276 1.9118 C 0 0 0 0 0 0 -1.8885 -1.6620 3.4322 C 0 0 0 0 0 0 -1.6553 -0.1956 3.8232 C 0 0 0 0 0 0 -2.5743 0.7488 3.0303 C 0 0 0 0 0 0 -2.8132 4.4992 -1.8423 H 0 0 0 0 0 0 -4.5028 4.2631 -0.0265 H 0 0 0 0 0 0 -4.3403 2.3919 1.5897 H 0 0 0 0 0 0 -0.9469 2.8700 -2.0223 H 0 0 0 0 0 0 -0.8198 0.1156 0.3168 H 0 0 0 0 0 0 1.9319 0.5904 2.8006 H 0 0 0 0 0 0 1.7188 2.3079 4.7494 H 0 0 0 0 0 0 -3.7277 -1.1103 1.3888 H 0 0 0 0 0 0 -2.5691 -0.9677 0.0940 H 0 0 0 0 0 0 -0.7192 -1.6486 1.6114 H 0 0 0 0 0 0 -1.9820 -2.8548 1.6259 H 0 0 0 0 0 0 -1.1800 -2.3100 3.9489 H 0 0 0 0 0 0 -2.8856 -1.9717 3.7475 H 0 0 0 0 0 0 -0.6149 0.0679 3.6364 H 0 0 0 0 0 0 -1.8184 -0.0616 4.8931 H 0 0 0 0 0 0 -2.3295 1.7846 3.2729 H 0 0 0 0 0 0 -3.6135 0.5938 3.3250 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 17 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02647919 > -36.2004 > 0.0001111 > 1 > ZINC02647919-837 $$$$ ZINC02653663 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.0554 5.2486 -0.7403 C 0 0 0 0 0 0 -4.7917 3.8737 -0.5003 O 0 0 0 0 0 0 -3.5110 3.5076 -0.1494 C 0 0 0 0 0 0 -2.4243 4.4098 -0.0514 C 0 0 0 0 0 0 -1.1477 3.9445 0.3121 C 0 0 0 0 0 0 -0.9416 2.5764 0.5790 C 0 0 0 0 0 0 -2.0121 1.6635 0.4935 C 0 0 0 0 0 0 -3.2931 2.1426 0.1254 C 0 0 0 0 0 0 -1.7279 0.3414 0.7706 O 0 0 0 0 0 0 -2.7531 -0.6207 0.5727 C 0 0 0 0 0 0 0.2674 2.1005 0.9104 N 0 0 0 0 0 0 1.7669 2.4341 0.1390 S 0 0 0 0 0 0 2.0739 3.8359 0.4628 O 0 0 0 0 0 0 2.6716 1.3515 0.5478 O 0 0 0 0 0 0 1.3904 2.2928 -1.6132 C 0 0 0 0 0 0 1.4954 3.4596 -2.3999 C 0 0 0 0 0 0 1.1983 3.4154 -3.7747 C 0 0 0 0 0 0 0.7916 2.2023 -4.3599 C 0 0 0 0 0 0 0.6801 1.0359 -3.5774 C 0 0 0 0 0 0 0.9791 1.0683 -2.1959 C 0 0 0 0 0 0 0.8114 -0.3801 -1.2594 Cl 0 0 0 0 0 0 0.1630 -0.4253 -4.3415 Cl 0 0 0 0 0 0 -4.8488 5.8547 0.1429 H 0 0 0 0 0 0 -4.4733 5.6252 -1.5824 H 0 0 0 0 0 0 -6.1097 5.3749 -0.9865 H 0 0 0 0 0 0 -2.5424 5.4648 -0.2448 H 0 0 0 0 0 0 -0.3323 4.6484 0.3950 H 0 0 0 0 0 0 -4.1389 1.4775 0.0478 H 0 0 0 0 0 0 -3.5939 -0.4517 1.2467 H 0 0 0 0 0 0 -3.1087 -0.6188 -0.4586 H 0 0 0 0 0 0 -2.3578 -1.6147 0.7820 H 0 0 0 0 0 0 0.2151 1.1332 1.1996 H 0 0 0 0 0 0 1.8065 4.3886 -1.9435 H 0 0 0 0 0 0 1.2815 4.3089 -4.3776 H 0 0 0 0 0 0 0.5600 2.1624 -5.4148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 M END > ZINC02653663 > -14.0376 > 4.79341e-05 > 1 > ZINC02653663-838 $$$$ ZINC02653865 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.4696 5.0128 0.6392 C 0 0 0 0 0 0 -5.1945 4.2884 0.1974 C 0 0 0 0 0 0 -3.7432 4.8984 1.1050 S 0 0 0 0 0 0 -2.4885 3.8893 0.3830 C 0 0 0 0 0 0 -2.6941 2.9735 -0.5716 N 0 0 0 0 0 0 -1.5222 2.3319 -0.9479 N 0 0 0 0 0 0 -0.4638 2.7845 -0.2643 C 0 0 0 0 0 0 -0.8170 4.0439 0.9065 S 0 0 0 0 0 0 0.8586 2.3113 -0.4387 N 0 0 0 0 0 0 1.3339 1.3632 -1.2641 C 0 0 0 0 0 0 0.6503 0.7181 -2.0529 O 0 0 0 0 0 0 2.8404 1.0694 -1.1941 C 0 0 0 0 0 0 3.6141 2.1196 -0.4385 C 0 0 0 0 0 0 4.3547 3.1365 -0.9868 C 0 0 0 0 0 0 4.8936 3.9010 0.0349 N 0 0 0 0 0 0 5.4860 4.7042 -0.1214 H 0 0 0 0 0 0 4.5308 3.4003 1.2673 C 0 0 0 0 0 0 3.7215 2.2599 0.9905 C 0 0 0 0 0 0 3.2023 1.5488 2.0972 C 0 0 0 0 0 0 3.4743 1.9589 3.4188 C 0 0 0 0 0 0 4.2762 3.0908 3.6620 C 0 0 0 0 0 0 4.8087 3.8164 2.5802 C 0 0 0 0 0 0 -6.6581 4.8631 1.7027 H 0 0 0 0 0 0 -6.3945 6.0855 0.4593 H 0 0 0 0 0 0 -7.3367 4.6428 0.0917 H 0 0 0 0 0 0 -5.0362 4.4328 -0.8722 H 0 0 0 0 0 0 -5.2987 3.2156 0.3659 H 0 0 0 0 0 0 1.5603 2.7486 0.1384 H 0 0 0 0 0 0 2.9732 0.0917 -0.7301 H 0 0 0 0 0 0 3.2170 0.9740 -2.2132 H 0 0 0 0 0 0 4.5379 3.3776 -2.0267 H 0 0 0 0 0 0 2.5920 0.6740 1.9273 H 0 0 0 0 0 0 3.0705 1.3988 4.2515 H 0 0 0 0 0 0 4.4843 3.3986 4.6778 H 0 0 0 0 0 0 5.4253 4.6836 2.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC02653865 > -8.22986 > 5.28066e-05 > 1 > ZINC02653865-839 $$$$ ZINC02653881 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5994 0.5167 0.0492 C 0 0 0 0 0 0 -0.9693 1.3852 1.2088 C 0 0 0 0 0 0 -0.1155 1.9912 2.0976 C 0 0 0 0 0 0 -0.9705 2.9177 3.3025 S 0 0 0 0 0 0 -2.4817 2.4341 2.5337 C 0 0 0 0 0 0 -2.3176 1.6467 1.4694 N 0 0 0 0 0 0 -3.7958 2.7774 2.9103 N 0 0 0 0 0 0 -4.1870 3.5503 3.9338 C 0 0 0 0 0 0 -3.4215 4.1020 4.7212 O 0 0 0 0 0 0 -5.6946 3.7397 4.0920 C 0 0 0 0 0 0 -6.1221 3.8216 5.5657 C 0 0 0 0 0 0 -7.5971 3.9695 5.7059 C 0 0 0 0 0 0 -8.4179 2.9142 5.6427 N 0 0 0 0 0 0 -9.7382 3.3336 5.7706 C 0 0 0 0 0 0 -10.8861 2.5136 5.7695 C 0 0 0 0 0 0 -12.1775 3.0612 5.9036 C 0 0 0 0 0 0 -12.3419 4.4529 6.0402 C 0 0 0 0 0 0 -11.2149 5.2970 6.0430 C 0 0 0 0 0 0 -9.9300 4.7392 5.9095 C 0 0 0 0 0 0 -8.3687 5.5518 5.8767 S 0 0 0 0 0 0 -1.0437 -0.4742 0.1442 H 0 0 0 0 0 0 0.4802 0.3882 -0.0281 H 0 0 0 0 0 0 -0.9488 0.9468 -0.8896 H 0 0 0 0 0 0 0.9629 1.9525 2.1219 H 0 0 0 0 0 0 -4.5147 2.3800 2.3298 H 0 0 0 0 0 0 -5.9848 4.6519 3.5702 H 0 0 0 0 0 0 -6.2232 2.9158 3.6107 H 0 0 0 0 0 0 -5.8052 2.9280 6.1054 H 0 0 0 0 0 0 -5.6405 4.6684 6.0571 H 0 0 0 0 0 0 -10.7560 1.4479 5.6651 H 0 0 0 0 0 0 -13.0420 2.4120 5.9016 H 0 0 0 0 0 0 -13.3342 4.8718 6.1433 H 0 0 0 0 0 0 -11.3272 6.3662 6.1469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC02653881 > -41.2198 > 0.000153139 > 1 > ZINC02653881-840 $$$$ ZINC02659637 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.4119 -3.9329 -0.2448 C 0 0 0 0 0 0 7.1700 -3.0526 -1.3172 C 0 0 0 0 0 0 6.1939 -2.0444 -1.1951 C 0 0 0 0 0 0 5.4584 -1.9113 0.0015 C 0 0 0 0 0 0 5.6991 -2.7985 1.0716 C 0 0 0 0 0 0 6.6753 -3.8066 0.9490 C 0 0 0 0 0 0 4.4053 -0.8280 0.1319 C 0 0 0 0 0 0 2.8046 -1.4699 -0.4374 S 0 0 0 0 0 0 1.8122 -0.0351 -0.1896 C 0 0 0 0 0 0 2.2464 1.1173 0.3295 N 0 0 0 0 0 0 1.2430 2.0706 0.3998 N 0 0 0 0 0 0 0.0580 1.6166 -0.0372 C 0 0 0 0 0 0 0.1135 -0.0432 -0.6276 S 0 0 0 0 0 0 -1.1135 2.2941 -0.1109 N 0 0 0 0 0 0 -1.7634 2.4896 0.9939 C 0 0 0 0 0 0 -1.2776 1.9618 2.3729 C 0 0 0 0 0 0 -2.2108 2.0092 3.6033 C 0 0 0 0 0 0 -2.7882 3.3991 3.9048 C 0 0 0 0 0 0 -4.0752 3.6929 3.1223 C 0 0 0 0 0 0 -4.1360 3.0100 1.7490 C 0 0 0 0 0 0 -2.9368 3.2312 0.9592 N 0 0 0 0 0 0 8.1593 -4.7072 -0.3393 H 0 0 0 0 0 0 7.7310 -3.1523 -2.2350 H 0 0 0 0 0 0 6.0078 -1.3761 -2.0235 H 0 0 0 0 0 0 5.1325 -2.7106 1.9874 H 0 0 0 0 0 0 6.8569 -4.4849 1.7700 H 0 0 0 0 0 0 4.6897 0.0425 -0.4609 H 0 0 0 0 0 0 4.3293 -0.5045 1.1709 H 0 0 0 0 0 0 -0.9633 0.9235 2.2609 H 0 0 0 0 0 0 -0.3730 2.5159 2.6286 H 0 0 0 0 0 0 -3.0024 1.2638 3.5243 H 0 0 0 0 0 0 -1.6201 1.6960 4.4651 H 0 0 0 0 0 0 -2.9981 3.4912 4.9712 H 0 0 0 0 0 0 -2.0361 4.1585 3.6851 H 0 0 0 0 0 0 -4.9355 3.3619 3.7058 H 0 0 0 0 0 0 -4.1878 4.7723 3.0118 H 0 0 0 0 0 0 -4.3053 1.9375 1.8543 H 0 0 0 0 0 0 -4.9945 3.3899 1.1939 H 0 0 0 0 0 0 -3.1422 3.6897 0.0836 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 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 15 2 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02659637 > 20.6922 > 0.000111585 > 1 > ZINC02659637-841 $$$$ ZINC02675831 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 8.3144 1.6313 0.1780 C 0 0 0 0 0 0 6.9624 1.0413 0.5181 C 0 0 0 0 0 0 6.7800 0.3034 1.6271 C 0 0 0 0 0 0 5.9664 1.3315 -0.3994 N 0 0 0 0 0 0 4.6576 0.8886 -0.2630 N 0 0 0 0 0 0 3.7327 1.2283 -1.1675 C 0 0 0 0 0 0 3.9970 1.9330 -2.1418 O 0 0 0 0 0 0 2.3135 0.7020 -0.9577 C 0 0 0 0 0 0 1.2704 1.8366 -0.9886 C 0 0 0 0 0 0 -0.0921 1.3426 -0.7981 N 0 0 0 0 0 0 -0.5998 0.9413 0.3751 C 0 0 0 0 0 0 0.0601 0.9049 1.4107 O 0 0 0 0 0 0 -2.0385 0.5194 0.3322 C 0 0 0 0 0 0 -2.4589 -0.4071 -0.6514 C 0 0 0 0 0 0 -3.7971 -0.8432 -0.7026 C 0 0 0 0 0 0 -4.7285 -0.3582 0.2332 C 0 0 0 0 0 0 -4.3192 0.5618 1.2166 C 0 0 0 0 0 0 -2.9821 1.0035 1.2741 C 0 0 0 0 0 0 -2.4986 2.3679 2.6892 Br 0 0 0 0 0 0 8.2943 2.2014 -0.7517 H 0 0 0 0 0 0 8.6454 2.2993 0.9741 H 0 0 0 0 0 0 9.0556 0.8387 0.0697 H 0 0 0 0 0 0 7.6036 0.1163 2.3014 H 0 0 0 0 0 0 5.8273 -0.1274 1.8934 H 0 0 0 0 0 0 6.1400 1.9043 -1.2203 H 0 0 0 0 0 0 4.4626 0.3272 0.5522 H 0 0 0 0 0 0 2.2606 0.1644 -0.0101 H 0 0 0 0 0 0 2.1042 -0.0236 -1.7437 H 0 0 0 0 0 0 1.3153 2.3617 -1.9440 H 0 0 0 0 0 0 1.4983 2.5785 -0.2199 H 0 0 0 0 0 0 -0.7183 1.3672 -1.5881 H 0 0 0 0 0 0 -1.7485 -0.8030 -1.3631 H 0 0 0 0 0 0 -4.1076 -1.5553 -1.4545 H 0 0 0 0 0 0 -5.7559 -0.6913 0.1994 H 0 0 0 0 0 0 -5.0335 0.9391 1.9337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M END > ZINC02675831 > -6.29854 > 0.000118413 > 1 > ZINC02675831-842 $$$$ ZINC02683840 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.6822 -0.1977 2.3443 C 0 0 0 0 0 0 5.4980 0.7844 1.4916 C 0 0 0 0 0 0 4.8992 1.0246 0.0915 C 0 0 2 0 0 0 4.7977 0.0596 -0.4081 H 0 0 0 0 0 0 5.8009 1.9143 -0.7785 C 0 0 0 0 0 0 5.7434 3.2491 -0.2949 O 0 0 0 0 0 0 3.6011 1.6688 0.1780 N 0 0 0 0 0 0 2.3775 1.1368 0.0385 C 0 0 0 0 0 0 1.2085 1.9072 0.1209 C 0 0 0 0 0 0 0.8282 3.2667 0.3409 C 0 0 0 0 0 0 -0.4749 3.4118 0.3170 N 0 0 0 0 0 0 -0.9963 2.1713 0.0765 N 0 0 0 0 0 0 -0.0007 1.1985 -0.0467 C 0 0 0 0 0 0 -0.1229 -0.1359 -0.2713 N 0 0 0 0 0 0 1.0654 -0.7256 -0.3180 C 0 0 0 0 0 0 2.2707 -0.1824 -0.1876 N 0 0 0 0 0 0 -2.4085 2.0171 -0.0003 C 0 0 0 0 0 0 -2.9914 1.0342 -0.8342 C 0 0 0 0 0 0 -4.3916 0.8953 -0.9062 C 0 0 0 0 0 0 -5.2248 1.7394 -0.1494 C 0 0 0 0 0 0 -4.6573 2.7247 0.6792 C 0 0 0 0 0 0 -3.2572 2.8641 0.7522 C 0 0 0 0 0 0 -6.9382 1.5685 -0.2392 Cl 0 0 0 0 0 0 4.5568 -1.1518 1.8319 H 0 0 0 0 0 0 5.1741 -0.3895 3.2977 H 0 0 0 0 0 0 3.6884 0.1954 2.5587 H 0 0 0 0 0 0 6.5086 0.3894 1.3832 H 0 0 0 0 0 0 5.6008 1.7316 2.0232 H 0 0 0 0 0 0 6.8301 1.5516 -0.7714 H 0 0 0 0 0 0 5.4633 1.8958 -1.8162 H 0 0 0 0 0 0 6.3544 3.7740 -0.7905 H 0 0 0 0 0 0 3.7022 2.6738 0.2357 H 0 0 0 0 0 0 1.4611 4.1245 0.5173 H 0 0 0 0 0 0 1.0513 -1.7911 -0.4942 H 0 0 0 0 0 0 -2.3725 0.3795 -1.4295 H 0 0 0 0 0 0 -4.8275 0.1405 -1.5440 H 0 0 0 0 0 0 -5.2965 3.3742 1.2587 H 0 0 0 0 0 0 -2.8363 3.6251 1.3934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02683840 > 3_R_7_5_2_4 > -98.3835 > 6.20594e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC02683840-843 $$$$ ZINC02703443 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8697 8.4135 -1.2610 C 0 0 0 0 0 0 3.5093 7.8345 0.0399 C 0 0 0 0 0 0 5.0492 8.0143 0.1536 C 0 0 1 0 0 0 5.3892 7.2263 1.4438 C 0 0 0 0 0 0 4.3847 6.0480 1.4186 C 0 0 0 0 0 0 3.6236 6.2631 0.0786 C 0 0 2 0 0 0 4.5824 5.9667 -1.1217 C 0 0 1 0 0 0 4.0690 6.0178 -2.0809 H 0 0 0 0 0 0 5.5447 7.1334 -0.9981 C 0 0 0 0 0 0 6.5317 7.3349 -1.7020 O 0 0 0 0 0 0 5.5444 4.2139 -1.0231 Br 0 0 0 0 0 0 2.2971 5.4737 0.0044 C 0 0 0 0 0 0 1.2532 5.9195 0.4809 O 0 0 0 0 0 0 2.3260 4.2739 -0.5911 N 0 0 0 0 0 0 1.1769 3.4887 -0.6759 N 0 0 0 0 0 0 1.2594 2.1800 -0.3773 C 0 0 0 0 0 0 0.2589 1.5907 0.4221 C 0 0 0 0 0 0 0.3249 0.2217 0.7479 C 0 0 0 0 0 0 1.3901 -0.5667 0.2718 C 0 0 0 0 0 0 2.3880 0.0151 -0.5334 C 0 0 0 0 0 0 2.3228 1.3839 -0.8593 C 0 0 0 0 0 0 5.5981 9.4519 0.1154 C 0 0 0 0 0 0 2.7299 8.5129 1.2096 C 0 0 0 0 0 0 1.8160 8.1390 -1.3294 H 0 0 0 0 0 0 2.9092 9.5034 -1.2591 H 0 0 0 0 0 0 3.3363 8.0953 -2.1919 H 0 0 0 0 0 0 5.2640 7.8362 2.3388 H 0 0 0 0 0 0 6.4226 6.8728 1.4462 H 0 0 0 0 0 0 3.7074 6.0833 2.2730 H 0 0 0 0 0 0 4.8885 5.0840 1.4769 H 0 0 0 0 0 0 3.1833 3.8600 -0.9364 H 0 0 0 0 0 0 0.3658 3.9695 -0.2974 H 0 0 0 0 0 0 -0.5635 2.1826 0.7968 H 0 0 0 0 0 0 -0.4431 -0.2232 1.3638 H 0 0 0 0 0 0 1.4400 -1.6172 0.5212 H 0 0 0 0 0 0 3.2032 -0.5887 -0.9048 H 0 0 0 0 0 0 3.0905 1.8104 -1.4877 H 0 0 0 0 0 0 6.6858 9.4548 0.1958 H 0 0 0 0 0 0 5.3405 9.9518 -0.8188 H 0 0 0 0 0 0 5.2071 10.0529 0.9356 H 0 0 0 0 0 0 3.0202 8.1898 2.2066 H 0 0 0 0 0 0 2.8608 9.5947 1.1870 H 0 0 0 0 0 0 1.6573 8.3354 1.1303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 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 12 13 2 0 0 0 12 14 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC02703443 > 3_R_9_2_4_22 > 6_S_7_12_2_5 > 7_S_11_9_6_8 > 63.1084 > 7.39212e-05 > 1 > 3_R_9_2_4_22 > 6_S_7_12_2_5 > 7_S_11_9_6_8 > 3_R_9_2_4_22 > 6_S_7_12_2_5 > 7_S_11_9_6_8 > ZINC02703443-844 $$$$ ZINC02709088 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1933 1.7668 -0.0429 C 0 0 0 0 0 0 0.0462 1.0947 -0.0320 C 0 0 0 0 0 0 1.2459 1.8319 0.0311 C 0 0 0 0 0 0 1.1973 3.2394 0.0877 C 0 0 0 0 0 0 -0.0397 3.9152 0.0727 C 0 0 0 0 0 0 -1.2376 3.1751 0.0091 C 0 0 0 0 0 0 2.7224 4.1760 0.1252 S 0 0 0 0 0 0 2.4393 5.5103 0.6781 O 0 0 0 0 0 0 3.7714 3.3333 0.7241 O 0 0 0 0 0 0 3.1166 4.3691 -1.5924 C 0 0 0 0 0 0 2.5761 5.3036 -2.4455 C 0 0 0 0 0 0 3.1712 5.1466 -4.0721 S 0 0 0 0 0 0 4.1105 3.7591 -3.5345 C 0 0 0 0 0 0 3.9671 3.4646 -2.2477 N 0 0 0 0 0 0 4.9200 3.0305 -4.3848 N 0 0 0 0 0 0 5.2180 3.1423 -5.7994 C 0 0 0 0 0 0 4.0522 2.7239 -6.6953 C 0 0 0 0 0 0 4.6986 2.3989 -8.0471 C 0 0 0 0 0 0 6.1843 2.1222 -7.7615 C 0 0 0 0 0 0 6.3526 2.2217 -6.2424 C 0 0 0 0 0 0 1.4168 6.5395 -2.1413 Cl 0 0 0 0 0 0 -2.1130 1.2003 -0.0897 H 0 0 0 0 0 0 0.0768 0.0150 -0.0708 H 0 0 0 0 0 0 2.2028 1.3283 0.0393 H 0 0 0 0 0 0 -0.0629 4.9956 0.1131 H 0 0 0 0 0 0 -2.1892 3.6876 0.0016 H 0 0 0 0 0 0 5.4180 2.2898 -3.9123 H 0 0 0 0 0 0 5.4906 4.1752 -6.0249 H 0 0 0 0 0 0 3.5769 1.8250 -6.2989 H 0 0 0 0 0 0 3.2843 3.4940 -6.7760 H 0 0 0 0 0 0 4.6033 3.2464 -8.7273 H 0 0 0 0 0 0 4.2104 1.5464 -8.5212 H 0 0 0 0 0 0 6.7994 2.8765 -8.2543 H 0 0 0 0 0 0 6.5014 1.1488 -8.1377 H 0 0 0 0 0 0 7.3364 2.5956 -5.9552 H 0 0 0 0 0 0 6.2321 1.2296 -5.8039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02709088 > 29.1581 > 0.000122284 > 1 > ZINC02709088-845 $$$$ ZINC02717965 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2899 -3.1490 -2.1770 C 0 0 0 0 0 0 0.6028 -2.4636 -0.9906 C 0 0 0 0 0 0 0.6434 -0.9322 -1.0934 C 0 0 0 0 0 0 -0.0447 -0.2445 0.0949 C 0 0 0 0 0 0 -0.0045 1.2859 -0.0077 C 0 0 0 0 0 0 -0.8239 2.0694 1.4098 S 0 0 0 0 0 0 -0.6150 3.8273 1.0080 C 0 0 0 0 0 0 -1.2147 4.5984 2.0231 N 0 0 0 0 0 0 -1.6580 4.1359 2.7999 H 0 0 0 0 0 0 -1.2378 5.9421 2.0217 C 0 0 0 0 0 0 -1.7586 6.6254 2.8982 O 0 0 0 0 0 0 -0.5614 6.5152 0.8339 C 0 0 0 0 0 0 -0.3699 7.8517 0.4169 C 0 0 0 0 0 0 0.2897 7.8599 -0.7420 N 0 0 0 0 0 0 0.5347 6.5534 -1.0705 N 0 0 0 0 0 0 0.0011 5.7162 -0.1013 C 0 0 0 0 0 0 -0.0131 4.3295 -0.0400 N 0 0 0 0 0 0 1.2260 6.2359 -2.2695 C 0 0 0 0 0 0 2.0300 5.0765 -2.3595 C 0 0 0 0 0 0 2.7114 4.7724 -3.5550 C 0 0 0 0 0 0 2.5984 5.6255 -4.6681 C 0 0 0 0 0 0 1.8071 6.7857 -4.5861 C 0 0 0 0 0 0 1.1256 7.0911 -3.3912 C 0 0 0 0 0 0 3.2524 5.3304 -5.8154 F 0 0 0 0 0 0 2.3408 -2.8657 -2.2440 H 0 0 0 0 0 0 1.2459 -4.2341 -2.0780 H 0 0 0 0 0 0 0.8103 -2.8836 -3.1198 H 0 0 0 0 0 0 1.0830 -2.7835 -0.0647 H 0 0 0 0 0 0 -0.4329 -2.8015 -0.9322 H 0 0 0 0 0 0 0.1645 -0.6187 -2.0224 H 0 0 0 0 0 0 1.6810 -0.6006 -1.1549 H 0 0 0 0 0 0 0.4340 -0.5574 1.0239 H 0 0 0 0 0 0 -1.0825 -0.5755 0.1560 H 0 0 0 0 0 0 1.0282 1.6343 -0.0535 H 0 0 0 0 0 0 -0.4955 1.6163 -0.9241 H 0 0 0 0 0 0 -0.6763 8.7755 0.8860 H 0 0 0 0 0 0 2.1403 4.4193 -1.5109 H 0 0 0 0 0 0 3.3261 3.8873 -3.6213 H 0 0 0 0 0 0 1.7255 7.4411 -5.4403 H 0 0 0 0 0 0 0.5213 7.9852 -3.3358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 17 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 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02717965 > -13.1343 > 5.4752e-05 > 1 > ZINC02717965-846 $$$$ ZINC02717965 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3145 -2.8742 -2.3937 C 0 0 0 0 0 0 0.6748 -2.2538 -1.1465 C 0 0 0 0 0 0 0.6682 -0.7191 -1.1912 C 0 0 0 0 0 0 0.0276 -0.0969 0.0581 C 0 0 0 0 0 0 0.0213 1.4371 0.0133 C 0 0 0 0 0 0 -0.7404 2.1429 1.5046 S 0 0 0 0 0 0 -0.6546 3.8994 1.2020 C 0 0 0 0 0 0 -1.2298 4.6453 2.1351 N 0 0 0 0 0 0 -1.7597 7.6658 2.7977 H 0 0 0 0 0 0 -1.2204 5.9779 2.0054 C 0 0 0 0 0 0 -1.8156 6.7410 2.9639 O 0 0 0 0 0 0 -0.5992 6.5525 0.8846 C 0 0 0 0 0 0 -0.3462 7.8444 0.3255 C 0 0 0 0 0 0 0.3096 7.7581 -0.8061 N 0 0 0 0 0 0 0.5229 6.4273 -1.0299 N 0 0 0 0 0 0 -0.0240 5.6325 -0.0207 C 0 0 0 0 0 0 -0.0281 4.2809 0.0962 N 0 0 0 0 0 0 1.2200 6.0225 -2.2021 C 0 0 0 0 0 0 2.0279 4.8609 -2.2060 C 0 0 0 0 0 0 2.7155 4.4717 -3.3726 C 0 0 0 0 0 0 2.6072 5.2407 -4.5454 C 0 0 0 0 0 0 1.8126 6.4012 -4.5521 C 0 0 0 0 0 0 1.1239 6.7917 -3.3866 C 0 0 0 0 0 0 3.2681 4.8656 -5.6646 F 0 0 0 0 0 0 2.3521 -2.5578 -2.5051 H 0 0 0 0 0 0 1.3050 -3.9629 -2.3347 H 0 0 0 0 0 0 0.7772 -2.5872 -3.2982 H 0 0 0 0 0 0 1.2126 -2.5933 -0.2602 H 0 0 0 0 0 0 -0.3470 -2.6227 -1.0457 H 0 0 0 0 0 0 0.1306 -0.3838 -2.0793 H 0 0 0 0 0 0 1.6913 -0.3543 -1.2939 H 0 0 0 0 0 0 0.5638 -0.4290 0.9482 H 0 0 0 0 0 0 -0.9963 -0.4583 0.1627 H 0 0 0 0 0 0 1.0405 1.8152 -0.0731 H 0 0 0 0 0 0 -0.5292 1.7872 -0.8607 H 0 0 0 0 0 0 -0.6220 8.8176 0.7055 H 0 0 0 0 0 0 2.1336 4.2588 -1.3159 H 0 0 0 0 0 0 3.3294 3.5834 -3.3708 H 0 0 0 0 0 0 1.7338 6.9905 -5.4535 H 0 0 0 0 0 0 0.5171 7.6853 -3.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 17 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 13 1 0 0 0 12 16 2 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02717965 > -95.398 > 9.04628e-05 > 1 > ZINC02717965-847 $$$$ ZINC02717965 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4594 -2.6842 -2.5240 C 0 0 0 0 0 0 0.7333 -2.1398 -1.2886 C 0 0 0 0 0 0 0.7046 -0.6053 -1.2530 C 0 0 0 0 0 0 -0.0228 -0.0601 -0.0149 C 0 0 0 0 0 0 -0.0526 1.4727 0.0231 C 0 0 0 0 0 0 -0.9178 2.0787 1.5023 S 0 0 0 0 0 0 -0.8311 3.9007 1.3863 C 0 0 0 0 0 0 -1.3326 4.7114 2.2858 N 0 0 0 0 0 0 0.1570 3.7213 -0.4857 H 0 0 0 0 0 0 -1.2363 6.1108 2.1318 C 0 0 0 0 0 0 -1.6841 6.9358 2.9254 O 0 0 0 0 0 0 -0.5334 6.5869 0.8995 C 0 0 0 0 0 0 -0.2671 7.8705 0.3681 C 0 0 0 0 0 0 0.3816 7.7372 -0.7950 N 0 0 0 0 0 0 0.5438 6.3944 -1.0037 N 0 0 0 0 0 0 -0.0403 5.6950 0.0350 C 0 0 0 0 0 0 -0.1729 4.3384 0.2356 N 0 0 0 0 0 0 1.2080 5.9132 -2.1567 C 0 0 0 0 0 0 2.0643 4.7918 -2.0750 C 0 0 0 0 0 0 2.7156 4.3134 -3.2296 C 0 0 0 0 0 0 2.5193 4.9542 -4.4675 C 0 0 0 0 0 0 1.6769 6.0783 -4.5522 C 0 0 0 0 0 0 1.0254 6.5597 -3.3992 C 0 0 0 0 0 0 3.1438 4.4901 -5.5740 F 0 0 0 0 0 0 2.4969 -2.3500 -2.5535 H 0 0 0 0 0 0 1.4637 -3.7747 -2.5227 H 0 0 0 0 0 0 0.9749 -2.3573 -3.4446 H 0 0 0 0 0 0 1.2207 -2.5202 -0.3897 H 0 0 0 0 0 0 -0.2863 -2.5278 -1.2721 H 0 0 0 0 0 0 0.2180 -0.2322 -2.1555 H 0 0 0 0 0 0 1.7268 -0.2245 -1.2725 H 0 0 0 0 0 0 0.4622 -0.4343 0.8880 H 0 0 0 0 0 0 -1.0448 -0.4416 0.0058 H 0 0 0 0 0 0 0.9674 1.8587 0.0248 H 0 0 0 0 0 0 -0.5583 1.8517 -0.8657 H 0 0 0 0 0 0 -0.5129 8.8486 0.7558 H 0 0 0 0 0 0 2.2482 4.3095 -1.1266 H 0 0 0 0 0 0 3.3765 3.4611 -3.1712 H 0 0 0 0 0 0 1.5349 6.5716 -5.5025 H 0 0 0 0 0 0 0.3826 7.4262 -3.4670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02717965 > -5.8111 > 8.09447e-05 > 1 > ZINC02717965-848 $$$$ ZINC02717965 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3145 -2.8742 -2.3937 C 0 0 0 0 0 0 0.6748 -2.2538 -1.1465 C 0 0 0 0 0 0 0.6682 -0.7191 -1.1912 C 0 0 0 0 0 0 0.0276 -0.0969 0.0581 C 0 0 0 0 0 0 0.0213 1.4371 0.0133 C 0 0 0 0 0 0 -0.7404 2.1429 1.5046 S 0 0 0 0 0 0 -0.6546 3.8994 1.2020 C 0 0 0 0 0 0 -1.2298 4.6453 2.1351 N 0 0 0 0 0 0 -1.7597 7.6658 2.7977 H 0 0 0 0 0 0 -1.2204 5.9779 2.0054 C 0 0 0 0 0 0 -1.8156 6.7410 2.9639 O 0 0 0 0 0 0 -0.5992 6.5525 0.8846 C 0 0 0 0 0 0 -0.3462 7.8444 0.3255 C 0 0 0 0 0 0 0.3096 7.7581 -0.8061 N 0 0 0 0 0 0 0.5229 6.4273 -1.0299 N 0 0 0 0 0 0 -0.0240 5.6325 -0.0207 C 0 0 0 0 0 0 -0.0281 4.2809 0.0962 N 0 0 0 0 0 0 1.2200 6.0225 -2.2021 C 0 0 0 0 0 0 2.0279 4.8609 -2.2060 C 0 0 0 0 0 0 2.7155 4.4717 -3.3726 C 0 0 0 0 0 0 2.6072 5.2407 -4.5454 C 0 0 0 0 0 0 1.8126 6.4012 -4.5521 C 0 0 0 0 0 0 1.1239 6.7917 -3.3866 C 0 0 0 0 0 0 3.2681 4.8656 -5.6646 F 0 0 0 0 0 0 2.3521 -2.5578 -2.5051 H 0 0 0 0 0 0 1.3050 -3.9629 -2.3347 H 0 0 0 0 0 0 0.7772 -2.5872 -3.2982 H 0 0 0 0 0 0 1.2126 -2.5933 -0.2602 H 0 0 0 0 0 0 -0.3470 -2.6227 -1.0457 H 0 0 0 0 0 0 0.1306 -0.3838 -2.0793 H 0 0 0 0 0 0 1.6913 -0.3543 -1.2939 H 0 0 0 0 0 0 0.5638 -0.4290 0.9482 H 0 0 0 0 0 0 -0.9963 -0.4583 0.1627 H 0 0 0 0 0 0 1.0405 1.8152 -0.0731 H 0 0 0 0 0 0 -0.5292 1.7872 -0.8607 H 0 0 0 0 0 0 -0.6220 8.8176 0.7055 H 0 0 0 0 0 0 2.1336 4.2588 -1.3159 H 0 0 0 0 0 0 3.3294 3.5834 -3.3708 H 0 0 0 0 0 0 1.7338 6.9905 -5.4535 H 0 0 0 0 0 0 0.5171 7.6853 -3.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 17 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 13 1 0 0 0 12 16 2 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02717965 > -95.398 > 9.04628e-05 > 1 > ZINC02717965-849 $$$$ ZINC02718985 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.7341 -5.0955 -2.6324 C 0 0 0 0 0 0 -8.7590 -4.6248 -1.7908 C 0 0 0 0 0 0 -9.1361 -3.2691 -1.8361 C 0 0 0 0 0 0 -8.4939 -2.3801 -2.7201 C 0 0 0 0 0 0 -7.4637 -2.8501 -3.5703 C 0 0 0 0 0 0 -7.0896 -4.2114 -3.5187 C 0 0 0 0 0 0 -6.7488 -1.9128 -4.5386 C 0 0 0 0 0 0 -5.6971 -1.0237 -3.8819 C 0 0 0 0 0 0 -5.7177 0.4586 -4.2124 C 0 0 0 0 0 0 -6.5106 0.9723 -5.0021 O 0 0 0 0 0 0 -4.7715 1.1723 -3.5741 N 0 0 0 0 0 0 -4.7716 2.1557 -3.7708 H 0 0 0 0 0 0 -3.8350 0.6145 -2.7027 C 0 0 0 0 0 0 -3.8039 -0.6629 -2.4457 N 0 0 0 0 0 0 -4.8181 -1.5252 -3.0902 N 0 0 0 0 0 0 -2.9678 1.5530 -2.1679 N 0 0 0 0 0 0 -1.9374 1.2428 -1.1835 C 0 0 0 0 0 0 -0.9045 2.3833 -1.0987 C 0 0 0 0 0 0 0.1917 2.0700 -0.0683 C 0 0 0 0 0 0 -0.4095 1.7849 1.3168 C 0 0 0 0 0 0 -1.4472 0.6538 1.2437 C 0 0 0 0 0 0 -2.5421 0.9618 0.2103 C 0 0 0 0 0 0 -8.9919 -0.7253 -2.7403 Cl 0 0 0 0 0 0 -7.4376 -6.1342 -2.5954 H 0 0 0 0 0 0 -9.2531 -5.3009 -1.1083 H 0 0 0 0 0 0 -9.9206 -2.9058 -1.1889 H 0 0 0 0 0 0 -6.2964 -4.5813 -4.1523 H 0 0 0 0 0 0 -7.4989 -1.3130 -5.0542 H 0 0 0 0 0 0 -6.2575 -2.4965 -5.3163 H 0 0 0 0 0 0 -3.0167 2.5300 -2.4055 H 0 0 0 0 0 0 -1.4202 0.3413 -1.5196 H 0 0 0 0 0 0 -1.3963 3.3181 -0.8257 H 0 0 0 0 0 0 -0.4443 2.5447 -2.0747 H 0 0 0 0 0 0 0.7686 1.2059 -0.4015 H 0 0 0 0 0 0 0.8934 2.9026 -0.0054 H 0 0 0 0 0 0 0.3814 1.5192 2.0194 H 0 0 0 0 0 0 -0.8786 2.6887 1.7083 H 0 0 0 0 0 0 -1.8971 0.4952 2.2244 H 0 0 0 0 0 0 -0.9529 -0.2819 0.9783 H 0 0 0 0 0 0 -3.1281 1.8188 0.5445 H 0 0 0 0 0 0 -3.2326 0.1183 0.1639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 7 29 1 0 0 0 8 15 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 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02718985 > 23.9873 > 0.000157722 > 1 > ZINC02718985-850 $$$$ ZINC02718985 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.5178 -5.0561 -2.3861 C 0 0 0 0 0 0 -8.6595 -4.6001 -1.7010 C 0 0 0 0 0 0 -9.1467 -3.3006 -1.9376 C 0 0 0 0 0 0 -8.4989 -2.4536 -2.8581 C 0 0 0 0 0 0 -7.3531 -2.9100 -3.5527 C 0 0 0 0 0 0 -6.8675 -4.2136 -3.3081 C 0 0 0 0 0 0 -6.6285 -2.0183 -4.5535 C 0 0 0 0 0 0 -5.6903 -1.0141 -3.8986 C 0 0 0 0 0 0 -5.7964 0.3827 -4.0988 C 0 0 0 0 0 0 -6.7439 0.9253 -4.9133 O 0 0 0 0 0 0 -4.9394 1.2275 -3.4953 N 0 0 0 0 0 0 -6.7202 1.8670 -4.8513 H 0 0 0 0 0 0 -4.0178 0.6467 -2.7280 C 0 0 0 0 0 0 -3.8579 -0.6659 -2.5134 N 0 0 0 0 0 0 -4.7084 -1.5150 -3.1089 N 0 0 0 0 0 0 -3.1526 1.5151 -2.1133 N 0 0 0 0 0 0 -2.0832 1.1980 -1.1802 C 0 0 0 0 0 0 -1.0279 2.3197 -1.1613 C 0 0 0 0 0 0 0.1065 2.0016 -0.1745 C 0 0 0 0 0 0 -0.4394 1.7457 1.2393 C 0 0 0 0 0 0 -1.4999 0.6333 1.2281 C 0 0 0 0 0 0 -2.6324 0.9501 0.2389 C 0 0 0 0 0 0 -9.1301 -0.8652 -3.1115 Cl 0 0 0 0 0 0 -7.1369 -6.0505 -2.2012 H 0 0 0 0 0 0 -9.1585 -5.2439 -0.9913 H 0 0 0 0 0 0 -10.0202 -2.9479 -1.4092 H 0 0 0 0 0 0 -5.9850 -4.5691 -3.8205 H 0 0 0 0 0 0 -7.3625 -1.5118 -5.1799 H 0 0 0 0 0 0 -6.0403 -2.6343 -5.2334 H 0 0 0 0 0 0 -3.3347 2.4829 -2.3139 H 0 0 0 0 0 0 -1.5992 0.2829 -1.5275 H 0 0 0 0 0 0 -1.4912 3.2673 -0.8826 H 0 0 0 0 0 0 -0.6102 2.4581 -2.1596 H 0 0 0 0 0 0 0.6538 1.1232 -0.5197 H 0 0 0 0 0 0 0.8235 2.8230 -0.1540 H 0 0 0 0 0 0 0.3764 1.4758 1.9111 H 0 0 0 0 0 0 -0.8749 2.6636 1.6368 H 0 0 0 0 0 0 -1.9091 0.4972 2.2297 H 0 0 0 0 0 0 -1.0345 -0.3147 0.9545 H 0 0 0 0 0 0 -3.1837 1.8251 0.5859 H 0 0 0 0 0 0 -3.3424 0.1217 0.2285 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 7 29 1 0 0 0 8 9 2 0 0 0 8 15 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 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02718985 > -17.3086 > 7.67915e-05 > 1 > ZINC02718985-851 $$$$ ZINC02718985 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.5730 -5.1400 -3.3264 C 0 0 0 0 0 0 -8.1729 -5.1540 -2.0534 C 0 0 0 0 0 0 -8.4916 -3.9403 -1.4149 C 0 0 0 0 0 0 -8.2139 -2.7104 -2.0430 C 0 0 0 0 0 0 -7.6103 -2.6921 -3.3241 C 0 0 0 0 0 0 -7.2934 -3.9135 -3.9591 C 0 0 0 0 0 0 -7.2974 -1.3768 -4.0345 C 0 0 0 0 0 0 -6.0111 -0.7045 -3.6064 C 0 0 0 0 0 0 -5.6112 0.5884 -4.2870 C 0 0 0 0 0 0 -6.3272 1.0416 -5.1787 O 0 0 0 0 0 0 -4.4252 1.2234 -3.8756 N 0 0 0 0 0 0 -3.5298 -0.9411 -1.6214 H 0 0 0 0 0 0 -3.7363 0.6642 -2.9357 C 0 0 0 0 0 0 -4.1154 -0.5381 -2.3372 N 0 0 0 0 0 0 -5.2410 -1.1959 -2.6780 N 0 0 0 0 0 0 -2.5728 1.2475 -2.4844 N 0 0 0 0 0 0 -1.9365 1.0460 -1.1880 C 0 0 0 0 0 0 -0.5224 1.6581 -1.1812 C 0 0 0 0 0 0 0.1677 1.4550 0.1769 C 0 0 0 0 0 0 -0.6760 2.0340 1.3236 C 0 0 0 0 0 0 -2.0943 1.4424 1.3206 C 0 0 0 0 0 0 -2.7809 1.6425 -0.0396 C 0 0 0 0 0 0 -8.6195 -1.2464 -1.2187 Cl 0 0 0 0 0 0 -7.3272 -6.0703 -3.8188 H 0 0 0 0 0 0 -8.3891 -6.0938 -1.5665 H 0 0 0 0 0 0 -8.9520 -3.9494 -0.4380 H 0 0 0 0 0 0 -6.8309 -3.9142 -4.9358 H 0 0 0 0 0 0 -8.1282 -0.6850 -3.8934 H 0 0 0 0 0 0 -7.2585 -1.5566 -5.1092 H 0 0 0 0 0 0 -2.2938 2.0876 -2.9728 H 0 0 0 0 0 0 -1.8301 -0.0272 -1.0239 H 0 0 0 0 0 0 -0.5724 2.7256 -1.4026 H 0 0 0 0 0 0 0.0861 1.2072 -1.9669 H 0 0 0 0 0 0 0.3370 0.3907 0.3465 H 0 0 0 0 0 0 1.1523 1.9243 0.1670 H 0 0 0 0 0 0 -0.1912 1.8363 2.2806 H 0 0 0 0 0 0 -0.7315 3.1194 1.2265 H 0 0 0 0 0 0 -2.6909 1.9047 2.1082 H 0 0 0 0 0 0 -2.0487 0.3781 1.5554 H 0 0 0 0 0 0 -2.9425 2.7082 -0.2104 H 0 0 0 0 0 0 -3.7719 1.1871 -0.0105 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 7 29 1 0 0 0 8 9 1 0 0 0 8 15 2 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 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02718985 > 26.6932 > 0.000107455 > 1 > ZINC02718985-852 $$$$ ZINC02718985 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.5178 -5.0561 -2.3861 C 0 0 0 0 0 0 -8.6595 -4.6001 -1.7010 C 0 0 0 0 0 0 -9.1467 -3.3006 -1.9376 C 0 0 0 0 0 0 -8.4989 -2.4536 -2.8581 C 0 0 0 0 0 0 -7.3531 -2.9100 -3.5527 C 0 0 0 0 0 0 -6.8675 -4.2136 -3.3081 C 0 0 0 0 0 0 -6.6285 -2.0183 -4.5535 C 0 0 0 0 0 0 -5.6903 -1.0141 -3.8986 C 0 0 0 0 0 0 -5.7964 0.3827 -4.0988 C 0 0 0 0 0 0 -6.7439 0.9253 -4.9133 O 0 0 0 0 0 0 -4.9394 1.2275 -3.4953 N 0 0 0 0 0 0 -6.7202 1.8670 -4.8513 H 0 0 0 0 0 0 -4.0178 0.6467 -2.7280 C 0 0 0 0 0 0 -3.8579 -0.6659 -2.5134 N 0 0 0 0 0 0 -4.7084 -1.5150 -3.1089 N 0 0 0 0 0 0 -3.1526 1.5151 -2.1133 N 0 0 0 0 0 0 -2.0832 1.1980 -1.1802 C 0 0 0 0 0 0 -1.0279 2.3197 -1.1613 C 0 0 0 0 0 0 0.1065 2.0016 -0.1745 C 0 0 0 0 0 0 -0.4394 1.7457 1.2393 C 0 0 0 0 0 0 -1.4999 0.6333 1.2281 C 0 0 0 0 0 0 -2.6324 0.9501 0.2389 C 0 0 0 0 0 0 -9.1301 -0.8652 -3.1115 Cl 0 0 0 0 0 0 -7.1369 -6.0505 -2.2012 H 0 0 0 0 0 0 -9.1585 -5.2439 -0.9913 H 0 0 0 0 0 0 -10.0202 -2.9479 -1.4092 H 0 0 0 0 0 0 -5.9850 -4.5691 -3.8205 H 0 0 0 0 0 0 -7.3625 -1.5118 -5.1799 H 0 0 0 0 0 0 -6.0403 -2.6343 -5.2334 H 0 0 0 0 0 0 -3.3347 2.4829 -2.3139 H 0 0 0 0 0 0 -1.5992 0.2829 -1.5275 H 0 0 0 0 0 0 -1.4912 3.2673 -0.8826 H 0 0 0 0 0 0 -0.6102 2.4581 -2.1596 H 0 0 0 0 0 0 0.6538 1.1232 -0.5197 H 0 0 0 0 0 0 0.8235 2.8230 -0.1540 H 0 0 0 0 0 0 0.3764 1.4758 1.9111 H 0 0 0 0 0 0 -0.8749 2.6636 1.6368 H 0 0 0 0 0 0 -1.9091 0.4972 2.2297 H 0 0 0 0 0 0 -1.0345 -0.3147 0.9545 H 0 0 0 0 0 0 -3.1837 1.8251 0.5859 H 0 0 0 0 0 0 -3.3424 0.1217 0.2285 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 7 29 1 0 0 0 8 9 2 0 0 0 8 15 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 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02718985 > -17.3086 > 7.67915e-05 > 1 > ZINC02718985-853 $$$$ ZINC02723816 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2096 2.1169 -0.5542 C 0 0 0 0 0 0 -0.1243 1.0669 -0.7473 C 0 0 0 0 0 0 -0.4194 -0.0187 -1.2385 O 0 0 0 0 0 0 1.1143 1.4268 -0.3689 N 0 0 0 0 0 0 2.3212 0.6745 -0.4204 C 0 0 0 0 0 0 2.3572 -0.7466 -0.4747 C 0 0 0 0 0 0 3.5858 -1.4435 -0.5059 C 0 0 0 0 0 0 4.7908 -0.7117 -0.4739 C 0 0 0 0 0 0 4.7428 0.6775 -0.4072 C 0 0 0 0 0 0 3.5366 1.3957 -0.3736 C 0 0 0 0 0 0 6.3308 1.3602 -0.3483 S 0 0 0 0 0 0 7.1082 -0.2820 -0.2923 C 0 0 0 0 0 0 8.3815 -0.4484 -0.0895 N 0 0 0 0 0 0 8.9186 -1.6743 0.2750 C 0 0 0 0 0 0 8.3553 -2.5458 0.9416 O 0 0 0 0 0 0 10.3134 -1.9300 -0.1611 C 0 0 0 0 0 0 11.1431 -2.9858 0.1234 C 0 0 0 0 0 0 12.4277 -2.8784 -0.4884 C 0 0 0 0 0 0 12.5665 -1.7386 -1.2364 C 0 0 0 0 0 0 11.1168 -0.7705 -1.2026 S 0 0 0 0 0 0 6.0541 -1.2009 -0.5112 N 0 0 0 0 0 0 6.2641 -2.5132 -1.1249 C 0 0 0 0 0 0 -1.2793 2.4102 0.4932 H 0 0 0 0 0 0 -1.0005 3.0004 -1.1571 H 0 0 0 0 0 0 -2.1785 1.7203 -0.8596 H 0 0 0 0 0 0 1.2044 2.3788 -0.0522 H 0 0 0 0 0 0 1.4476 -1.3291 -0.4851 H 0 0 0 0 0 0 3.5880 -2.5227 -0.5441 H 0 0 0 0 0 0 3.5558 2.4740 -0.3185 H 0 0 0 0 0 0 10.8679 -3.8234 0.7477 H 0 0 0 0 0 0 13.1922 -3.6309 -0.3580 H 0 0 0 0 0 0 13.4239 -1.4033 -1.8020 H 0 0 0 0 0 0 6.2200 -3.2985 -0.3700 H 0 0 0 0 0 0 5.5082 -2.7253 -1.8813 H 0 0 0 0 0 0 7.2274 -2.5731 -1.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC02723816 > 24.8428 > 0.000100305 > 1 > ZINC02723816-854 $$$$ ZINC02728470 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.4027 9.6979 -1.4352 C 0 0 0 0 0 0 -8.4033 10.6901 -1.4363 C 0 0 0 0 0 0 -9.1049 11.0068 -0.2470 C 0 0 0 0 0 0 -8.7783 10.3079 0.9315 C 0 0 0 0 0 0 -7.7781 9.3163 0.9318 C 0 0 0 0 0 0 -7.0767 8.9981 -0.2529 C 0 0 0 0 0 0 -6.0293 7.9634 -0.2667 C 0 0 0 0 0 0 -5.2404 7.5202 -1.3728 C 0 0 0 0 0 0 -4.4411 6.5573 -0.8317 C 0 0 0 0 0 0 -4.7394 6.4498 0.5042 N 0 0 0 0 0 0 -4.2936 5.8387 1.1732 H 0 0 0 0 0 0 -5.7160 7.3105 0.8557 N 0 0 0 0 0 0 -3.4294 5.7760 -1.5768 C 0 0 0 0 0 0 -3.1329 6.0632 -2.7347 O 0 0 0 0 0 0 -2.8854 4.7392 -0.9333 N 0 0 0 0 0 0 -1.8744 3.8509 -1.4799 C 0 0 0 0 0 0 -2.0087 2.4897 -0.7900 C 0 0 1 0 0 0 -2.9485 2.0129 -1.0774 H 0 0 0 0 0 0 -0.8456 1.5271 -1.0346 C 0 0 0 0 0 0 -0.7066 0.7718 0.2825 C 0 0 0 0 0 0 -1.7717 1.3885 1.1897 C 0 0 0 0 0 0 -2.0102 2.6661 0.6196 O 0 0 0 0 0 0 -10.0976 11.9591 -0.1479 O 0 0 0 0 0 0 -10.4854 12.6866 -1.2299 C 0 0 0 0 0 0 -9.4651 13.4297 -1.7268 F 0 0 0 0 0 0 -10.9840 11.8963 -2.2133 F 0 0 0 0 0 0 -6.8851 9.4791 -2.3567 H 0 0 0 0 0 0 -8.6146 11.1960 -2.3661 H 0 0 0 0 0 0 -9.3021 10.5356 1.8480 H 0 0 0 0 0 0 -7.5497 8.7973 1.8514 H 0 0 0 0 0 0 -5.2502 7.8470 -2.4014 H 0 0 0 0 0 0 -3.1820 4.5160 0.0026 H 0 0 0 0 0 0 -0.8927 4.2876 -1.2921 H 0 0 0 0 0 0 -1.9799 3.7390 -2.5609 H 0 0 0 0 0 0 0.0765 2.0712 -1.2434 H 0 0 0 0 0 0 -1.0400 0.8660 -1.8798 H 0 0 0 0 0 0 -0.8508 -0.3029 0.1672 H 0 0 0 0 0 0 0.2876 0.9321 0.7013 H 0 0 0 0 0 0 -2.6915 0.8017 1.1609 H 0 0 0 0 0 0 -1.4484 1.4645 2.2284 H 0 0 0 0 0 0 -11.2748 13.3715 -0.9239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 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 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > ZINC02728470 > 17_R_22_16_19_18 > 2.203 > 0.000145842 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC02728470-855 $$$$ ZINC02728470 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.2844 9.8786 -1.3850 C 0 0 0 0 0 0 -8.2536 10.9007 -1.3598 C 0 0 0 0 0 0 -9.1497 11.0143 -0.2689 C 0 0 0 0 0 0 -9.0472 10.0834 0.7833 C 0 0 0 0 0 0 -8.0768 9.0628 0.7569 C 0 0 0 0 0 0 -7.1805 8.9484 -0.3290 C 0 0 0 0 0 0 -6.1646 7.8979 -0.3760 C 0 0 0 0 0 0 -5.4286 7.4043 -1.4170 C 0 0 0 0 0 0 -4.6067 6.4008 -0.8252 C 0 0 0 0 0 0 -4.8136 6.2842 0.4849 N 0 0 0 0 0 0 -6.1143 7.3589 1.6813 H 0 0 0 0 0 0 -5.7640 7.2047 0.7458 N 0 0 0 0 0 0 -3.6383 5.6067 -1.6566 C 0 0 0 0 0 0 -3.5210 5.7733 -2.8711 O 0 0 0 0 0 0 -2.9328 4.7191 -0.9558 N 0 0 0 0 0 0 -1.9303 3.8129 -1.4877 C 0 0 0 0 0 0 -1.9449 2.5145 -0.6748 C 0 0 1 0 0 0 -2.9189 2.0266 -0.7546 H 0 0 0 0 0 0 -0.8377 1.5268 -1.0351 C 0 0 0 0 0 0 -0.5986 0.7639 0.2618 C 0 0 0 0 0 0 -1.3788 1.5535 1.3167 C 0 0 0 0 0 0 -1.6801 2.7916 0.6905 O 0 0 0 0 0 0 -10.1305 11.9761 -0.1510 O 0 0 0 0 0 0 -10.3092 12.9203 -1.1141 C 0 0 0 0 0 0 -9.2050 13.6929 -1.2679 F 0 0 0 0 0 0 -10.6351 12.3627 -2.3069 F 0 0 0 0 0 0 -6.6102 9.8152 -2.2265 H 0 0 0 0 0 0 -8.2885 11.5871 -2.1922 H 0 0 0 0 0 0 -9.7263 10.1538 1.6203 H 0 0 0 0 0 0 -8.0393 8.3624 1.5770 H 0 0 0 0 0 0 -5.4588 7.6969 -2.4561 H 0 0 0 0 0 0 -3.1267 4.6900 0.0374 H 0 0 0 0 0 0 -0.9550 4.2970 -1.4275 H 0 0 0 0 0 0 -2.1194 3.5957 -2.5407 H 0 0 0 0 0 0 0.0710 2.0617 -1.3146 H 0 0 0 0 0 0 -1.1142 0.8783 -1.8668 H 0 0 0 0 0 0 -0.9571 -0.2643 0.2031 H 0 0 0 0 0 0 0.4657 0.7346 0.4984 H 0 0 0 0 0 0 -2.3096 1.0431 1.5692 H 0 0 0 0 0 0 -0.8123 1.7015 2.2366 H 0 0 0 0 0 0 -11.1304 13.5709 -0.8169 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 31 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 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 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > ZINC02728470 > 17_R_22_16_19_18 > 10.6669 > 0.000101221 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC02728470-856 $$$$ ZINC02740807 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.5431 -0.1589 -3.1236 C 0 0 0 0 0 0 -2.4323 0.9052 -2.4640 C 0 0 0 0 0 0 -2.9825 0.4595 -1.1310 C 0 0 0 0 0 0 -4.1266 -0.2979 -1.0465 C 0 0 0 0 0 0 -4.5645 -0.6210 0.6015 S 0 0 0 0 0 0 -3.1987 0.2826 1.2159 C 0 0 0 0 0 0 -2.4326 0.7690 0.1703 C 0 0 0 0 0 0 -1.1856 1.5679 0.4265 C 0 0 0 0 0 0 -1.0413 2.2979 1.4034 O 0 0 0 0 0 0 -0.1778 1.3601 -0.4098 N 0 0 0 0 0 0 -2.9646 0.4916 2.5412 N 0 0 0 0 0 0 -3.4613 -0.1508 3.6132 C 0 0 0 0 0 0 -4.2003 -1.1309 3.5673 O 0 0 0 0 0 0 -3.0005 0.3960 4.9320 C 0 0 0 0 0 0 -1.6248 0.5937 5.1678 C 0 0 0 0 0 0 -1.2015 1.0815 6.4154 C 0 0 0 0 0 0 -2.1740 1.3471 7.3907 C 0 0 0 0 0 0 -3.4883 1.1601 7.1828 N 0 0 0 0 0 0 -3.9021 0.6881 5.9861 C 0 0 0 0 0 0 -5.6138 0.5227 5.7955 Cl 0 0 0 0 0 0 -4.9838 -0.8194 -2.1548 C 0 0 0 0 0 0 -0.6927 -0.4305 -2.5001 H 0 0 0 0 0 0 -2.1050 -1.0722 -3.3198 H 0 0 0 0 0 0 -1.1565 0.1975 -4.0788 H 0 0 0 0 0 0 -3.2525 1.1422 -3.1428 H 0 0 0 0 0 0 -1.8868 1.8440 -2.3702 H 0 0 0 0 0 0 -0.2988 0.7132 -1.1715 H 0 0 0 0 0 0 0.6897 1.8446 -0.2472 H 0 0 0 0 0 0 -2.3240 1.2518 2.7307 H 0 0 0 0 0 0 -0.8946 0.3695 4.4033 H 0 0 0 0 0 0 -0.1543 1.2438 6.6254 H 0 0 0 0 0 0 -1.8890 1.7216 8.3627 H 0 0 0 0 0 0 -4.4164 -1.4742 -2.8154 H 0 0 0 0 0 0 -5.8242 -1.3944 -1.7644 H 0 0 0 0 0 0 -5.3923 -0.0026 -2.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02740807 > -36.6982 > 6.57803e-05 > 1 > ZINC02740807-857 $$$$ ZINC02741855 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.8766 5.2527 -0.3563 C 0 0 0 0 0 0 -5.5789 4.2899 -1.1097 C 0 0 0 0 0 0 -6.2367 3.2276 -0.4577 C 0 0 0 0 0 0 -6.2006 3.1273 0.9476 C 0 0 0 0 0 0 -5.4982 4.0873 1.7047 C 0 0 0 0 0 0 -4.8326 5.1413 1.0480 C 0 0 0 0 0 0 -3.9048 6.3315 2.0140 S 0 0 0 0 0 0 -4.5661 6.5222 3.3113 O 0 0 0 0 0 0 -3.5624 7.4752 1.1540 O 0 0 0 0 0 0 -2.4354 5.5039 2.3190 N 0 0 1 0 0 0 -1.5410 5.5412 1.2593 N 0 0 0 0 0 0 -0.7018 4.4681 0.9930 C 0 0 0 0 0 0 -0.8828 3.2286 1.4962 C 0 0 0 0 0 0 0.3222 2.2976 1.3954 C 0 0 0 0 0 0 0.7388 2.1720 -0.0848 C 0 0 1 0 0 0 1.6323 1.5524 -0.1703 H 0 0 0 0 0 0 -0.4228 1.5313 -0.8800 C 0 0 0 0 0 0 -1.6898 2.4009 -0.7119 C 0 0 1 0 0 0 -2.5221 1.9484 -1.2523 H 0 0 0 0 0 0 -2.0338 2.5010 0.8043 C 0 0 0 0 0 0 -1.3882 3.8146 -1.2876 C 0 0 0 0 0 0 -0.2421 4.4630 -0.4640 C 0 0 2 0 0 0 1.0262 3.5915 -0.6260 C 0 0 0 0 0 0 -7.2309 1.8452 -1.5403 Br 0 0 0 0 0 0 -4.3642 6.0669 -0.8475 H 0 0 0 0 0 0 -5.6126 4.3606 -2.1871 H 0 0 0 0 0 0 -6.7085 2.3112 1.4405 H 0 0 0 0 0 0 -5.4552 4.0182 2.7822 H 0 0 0 0 0 0 -2.0237 5.8605 3.1808 H 0 0 0 0 0 0 -1.6227 6.2836 0.5717 H 0 0 0 0 0 0 0.0934 1.3237 1.8300 H 0 0 0 0 0 0 1.1401 2.7154 1.9839 H 0 0 0 0 0 0 -0.6110 0.5183 -0.5219 H 0 0 0 0 0 0 -0.1582 1.4399 -1.9343 H 0 0 0 0 0 0 -2.9586 3.0553 0.9465 H 0 0 0 0 0 0 -2.1917 1.5166 1.2464 H 0 0 0 0 0 0 -1.1137 3.7493 -2.3412 H 0 0 0 0 0 0 -2.2837 4.4336 -1.2444 H 0 0 0 0 0 0 -0.0451 5.4775 -0.8135 H 0 0 0 0 0 0 1.8588 4.0397 -0.0820 H 0 0 0 0 0 0 1.3296 3.5476 -1.6727 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 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 22 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 23 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 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02741855 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 74.5778 > 0.000185731 > 1 > 10_R_7_11_29 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 22_S_12_21_23_39 > 10_R_7_11_29 > 15_S_14_23_17_16 > 18_R_20_21_17_19 > 22_S_12_21_23_39 > ZINC02741855-858 $$$$ ZINC02746950 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.6297 5.2367 2.2595 C 0 0 0 0 0 0 5.1375 5.9959 1.0219 C 0 0 0 0 0 0 4.5987 5.0650 -0.0381 C 0 0 0 0 0 0 5.3361 4.7276 -1.1475 C 0 0 0 0 0 0 4.4985 3.5858 -2.1516 S 0 0 0 0 0 0 3.1237 3.5285 -1.0697 C 0 0 0 0 0 0 3.3194 4.3946 -0.0081 C 0 0 0 0 0 0 2.2929 4.5532 1.0722 C 0 0 0 0 0 0 1.6994 3.6101 1.5836 O 0 0 0 0 0 0 1.9821 5.8025 1.3919 N 0 0 0 0 0 0 2.0307 2.7368 -1.2627 N 0 0 0 0 0 0 1.7213 1.9112 -2.2798 C 0 0 0 0 0 0 2.3917 1.7750 -3.3011 O 0 0 0 0 0 0 0.4108 1.1264 -2.1549 C 0 0 0 0 0 0 0.2127 0.5472 -0.7605 C 0 0 0 0 0 0 0.6543 -0.7602 -0.4624 C 0 0 0 0 0 0 0.4750 -1.2894 0.8309 C 0 0 0 0 0 0 -0.1453 -0.5144 1.8303 C 0 0 0 0 0 0 -0.5881 0.7898 1.5349 C 0 0 0 0 0 0 -0.4126 1.3178 0.2426 C 0 0 0 0 0 0 -0.8274 2.5769 -0.0343 F 0 0 0 0 0 0 6.7011 5.1952 -1.5372 C 0 0 0 0 0 0 6.0302 5.9228 3.0059 H 0 0 0 0 0 0 4.8243 4.6700 2.7276 H 0 0 0 0 0 0 6.4201 4.5329 1.9962 H 0 0 0 0 0 0 5.9640 6.5884 0.6297 H 0 0 0 0 0 0 4.3953 6.7344 1.3173 H 0 0 0 0 0 0 2.4219 6.5623 0.9009 H 0 0 0 0 0 0 1.2613 5.9501 2.0788 H 0 0 0 0 0 0 1.3642 2.7353 -0.4994 H 0 0 0 0 0 0 0.4033 0.3209 -2.8900 H 0 0 0 0 0 0 -0.4202 1.7847 -2.4090 H 0 0 0 0 0 0 1.1380 -1.3578 -1.2221 H 0 0 0 0 0 0 0.8185 -2.2889 1.0574 H 0 0 0 0 0 0 -0.2771 -0.9166 2.8242 H 0 0 0 0 0 0 -1.0548 1.3933 2.2990 H 0 0 0 0 0 0 7.4183 5.0117 -0.7370 H 0 0 0 0 0 0 7.0573 4.6736 -2.4261 H 0 0 0 0 0 0 6.6984 6.2626 -1.7574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 28 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 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02746950 > -15.1182 > 0.00015223 > 1 > ZINC02746950-859 $$$$ ZINC02750444 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.2701 -6.0479 -0.1367 C 0 0 0 0 0 0 -1.2586 -4.6285 -0.1015 O 0 0 0 0 0 0 -2.4535 -3.9572 0.0590 C 0 0 0 0 0 0 -3.7127 -4.6079 -0.0131 C 0 0 0 0 0 0 -4.9088 -3.8803 0.1279 C 0 0 0 0 0 0 -4.8664 -2.4934 0.3435 C 0 0 0 0 0 0 -3.6282 -1.8348 0.4167 C 0 0 0 0 0 0 -2.4191 -2.5529 0.2728 C 0 0 0 0 0 0 -1.1183 -1.8102 0.3862 C 0 0 0 0 0 0 -0.2039 -2.1882 1.1196 O 0 0 0 0 0 0 -1.0222 -0.7057 -0.3652 N 0 0 0 0 0 0 0.1303 0.0713 -0.3411 N 0 0 0 0 0 0 0.1098 1.4299 -0.6002 C 0 0 0 0 0 0 -0.8687 2.3390 -0.6767 C 0 0 0 0 0 0 -2.2406 2.2977 -0.0321 C 0 0 0 0 0 0 -2.0209 3.3381 1.0445 C 0 0 0 0 0 0 -0.8197 3.9306 0.9835 C 0 0 0 0 0 0 0.0083 3.4752 -0.1969 C 0 0 1 0 0 0 0.2557 4.2648 -0.9076 H 0 0 0 0 0 0 1.1083 2.3962 0.0154 C 0 0 0 0 0 0 -6.3298 -1.5990 0.5195 Cl 0 0 0 0 0 0 -1.7786 -6.4201 -1.0267 H 0 0 0 0 0 0 -0.2435 -6.4129 -0.1683 H 0 0 0 0 0 0 -1.7407 -6.4669 0.7538 H 0 0 0 0 0 0 -3.7911 -5.6704 -0.1835 H 0 0 0 0 0 0 -5.8612 -4.3866 0.0709 H 0 0 0 0 0 0 -3.6129 -0.7712 0.6028 H 0 0 0 0 0 0 -1.7525 -0.4046 -0.9929 H 0 0 0 0 0 0 0.8792 -0.3231 0.2204 H 0 0 0 0 0 0 -2.4830 1.3321 0.4065 H 0 0 0 0 0 0 -3.0228 2.6070 -0.7256 H 0 0 0 0 0 0 -2.7713 3.5456 1.7939 H 0 0 0 0 0 0 -0.4683 4.6893 1.6679 H 0 0 0 0 0 0 1.3672 2.2533 1.0654 H 0 0 0 0 0 0 2.0053 2.6121 -0.5660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02750444 > 18_R_14_17_20_19 > 40.2274 > 8.24328e-05 > 1 > 18_R_14_17_20_19 > 18_R_14_17_20_19 > ZINC02750444-860 $$$$ ZINC02751163 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4141 1.8275 -1.8853 C 0 0 0 0 0 0 3.1484 1.1771 -0.5231 C 0 0 0 0 0 0 1.6996 1.1829 -0.1657 C 0 0 0 0 0 0 0.8754 0.1794 -0.4935 N 0 0 0 0 0 0 1.0830 -0.6784 -0.9754 H 0 0 0 0 0 0 -0.3087 0.5886 -0.0267 C 0 0 0 0 0 0 -0.2460 1.7901 0.5515 N 0 0 0 0 0 0 1.0763 2.1841 0.4561 N 0 0 0 0 0 0 -1.7492 -0.4028 -0.2184 S 0 0 0 0 0 0 -2.8130 0.3020 1.1000 C 0 0 2 0 0 0 -2.7399 1.3888 1.0528 H 0 0 0 0 0 0 -2.3373 -0.1601 2.4904 C 0 0 0 0 0 0 -4.3104 0.0094 0.9020 C 0 0 0 0 0 0 -5.1028 0.2831 1.8009 O 0 0 0 0 0 0 -4.6644 -0.5259 -0.2798 N 0 0 0 0 0 0 -5.9426 -0.8998 -0.7767 C 0 0 0 0 0 0 -6.0355 -1.1843 -2.1565 C 0 0 0 0 0 0 -7.2633 -1.5736 -2.7263 C 0 0 0 0 0 0 -8.4100 -1.6882 -1.9196 C 0 0 0 0 0 0 -8.3269 -1.4157 -0.5421 C 0 0 0 0 0 0 -7.1003 -1.0260 0.0303 C 0 0 0 0 0 0 -9.9123 -2.1665 -2.6182 Cl 0 0 0 0 0 0 4.4784 1.8225 -2.1204 H 0 0 0 0 0 0 2.8903 1.3019 -2.6839 H 0 0 0 0 0 0 3.0759 2.8646 -1.8915 H 0 0 0 0 0 0 3.6964 1.7120 0.2540 H 0 0 0 0 0 0 3.5184 0.1516 -0.5133 H 0 0 0 0 0 0 -1.3063 0.1388 2.6778 H 0 0 0 0 0 0 -2.9439 0.2781 3.2843 H 0 0 0 0 0 0 -2.3969 -1.2442 2.5891 H 0 0 0 0 0 0 -3.8825 -0.6526 -0.9060 H 0 0 0 0 0 0 -5.1672 -1.1017 -2.7937 H 0 0 0 0 0 0 -7.3282 -1.7851 -3.7834 H 0 0 0 0 0 0 -9.2058 -1.5074 0.0787 H 0 0 0 0 0 0 -7.0763 -0.8363 1.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02751163 > 10_R_9_13_12_11 > -28.7853 > 0.000142311 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC02751163-861 $$$$ ZINC02751969 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.4438 1.4045 1.0248 C 0 0 0 0 0 0 4.3163 0.8516 0.1929 C 0 0 0 0 0 0 4.4896 -0.2331 -0.6317 C 0 0 0 0 0 0 3.0063 -0.6891 -1.4109 S 0 0 0 0 0 0 2.1163 0.6006 -0.6310 C 0 0 0 0 0 0 2.9629 1.3540 0.1631 C 0 0 0 0 0 0 2.4718 2.5480 0.9290 C 0 0 0 0 0 0 1.3593 2.6151 1.4423 O 0 0 0 0 0 0 3.2849 3.5968 0.9393 N 0 0 0 0 0 0 0.7791 0.8030 -0.7883 N 0 0 0 0 0 0 -0.0899 0.2688 -1.6627 C 0 0 0 0 0 0 0.2056 -0.5141 -2.5637 O 0 0 0 0 0 0 -1.5462 0.7145 -1.5058 C 0 0 0 0 0 0 -1.6398 1.6833 -0.4620 O 0 0 0 0 0 0 -2.8791 2.1874 -0.1428 C 0 0 0 0 0 0 -4.0784 1.8471 -0.8174 C 0 0 0 0 0 0 -5.3033 2.4180 -0.4180 C 0 0 0 0 0 0 -5.3436 3.3295 0.6527 C 0 0 0 0 0 0 -4.1577 3.6718 1.3265 C 0 0 0 0 0 0 -2.9329 3.1021 0.9280 C 0 0 0 0 0 0 -6.5215 3.8760 1.0332 F 0 0 0 0 0 0 5.7377 -1.0129 -0.8903 C 0 0 0 0 0 0 6.1965 0.6463 1.2415 H 0 0 0 0 0 0 5.9485 2.2245 0.5145 H 0 0 0 0 0 0 5.0934 1.7686 1.9909 H 0 0 0 0 0 0 4.1599 3.5462 0.4452 H 0 0 0 0 0 0 2.9749 4.4353 1.4019 H 0 0 0 0 0 0 0.3524 1.4571 -0.1400 H 0 0 0 0 0 0 -1.8856 1.1351 -2.4534 H 0 0 0 0 0 0 -2.1539 -0.1619 -1.2758 H 0 0 0 0 0 0 -4.0878 1.1528 -1.6435 H 0 0 0 0 0 0 -6.2168 2.1588 -0.9319 H 0 0 0 0 0 0 -4.1904 4.3709 2.1486 H 0 0 0 0 0 0 -2.0236 3.3663 1.4491 H 0 0 0 0 0 0 6.0231 -1.5898 -0.0106 H 0 0 0 0 0 0 5.6008 -1.7119 -1.7161 H 0 0 0 0 0 0 6.5649 -0.3523 -1.1498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02751969 > -10.1785 > 0.000114517 > 1 > ZINC02751969-862 $$$$ ZINC02755090 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.9972 -3.1809 -4.8289 C 0 0 0 0 0 0 2.8350 -2.1885 -4.0493 C 0 0 0 0 0 0 3.2374 -0.9779 -4.6506 C 0 0 0 0 0 0 4.0212 -0.0565 -3.9299 C 0 0 0 0 0 0 4.4043 -0.3446 -2.6039 C 0 0 0 0 0 0 4.0067 -1.5561 -2.0019 C 0 0 0 0 0 0 3.2238 -2.4767 -2.7246 C 0 0 0 0 0 0 5.1727 0.5842 -1.8739 N 0 0 0 0 0 0 4.7434 1.7052 -1.2726 C 0 0 0 0 0 0 5.7398 2.3262 -0.6328 N 0 0 0 0 0 0 6.8783 1.5573 -0.8572 N 0 0 0 0 0 0 6.4847 0.5224 -1.6050 C 0 0 0 0 0 0 7.5818 -0.7987 -2.1770 S 0 0 0 0 0 0 3.3192 2.1591 -1.2709 C 0 0 0 0 0 0 2.5225 1.5629 -0.1010 C 0 0 0 0 0 0 1.1087 1.8759 -0.1817 N 0 0 0 0 0 0 0.0325 1.0208 -0.0747 C 0 0 0 0 0 0 -1.1035 1.7727 -0.1876 C 0 0 0 0 0 0 -0.6102 3.0988 -0.3504 C 0 0 0 0 0 0 0.7110 3.1545 -0.3415 N 0 0 0 0 0 0 -2.5364 1.3235 -0.1439 C 0 0 0 0 0 0 2.6418 -3.8595 -5.3882 H 0 0 0 0 0 0 1.3710 -3.7740 -4.1618 H 0 0 0 0 0 0 1.3432 -2.6685 -5.5352 H 0 0 0 0 0 0 2.9492 -0.7515 -5.6673 H 0 0 0 0 0 0 4.3267 0.8693 -4.3963 H 0 0 0 0 0 0 4.3033 -1.7829 -0.9878 H 0 0 0 0 0 0 2.9271 -3.4055 -2.2589 H 0 0 0 0 0 0 8.6782 -0.2670 -1.6297 H 0 0 0 0 0 0 2.8501 1.9022 -2.2202 H 0 0 0 0 0 0 3.3067 3.2482 -1.2118 H 0 0 0 0 0 0 2.9091 1.9334 0.8493 H 0 0 0 0 0 0 2.6327 0.4783 -0.0899 H 0 0 0 0 0 0 0.1635 -0.0416 0.0702 H 0 0 0 0 0 0 -1.1679 4.0165 -0.4716 H 0 0 0 0 0 0 -2.8806 1.1783 0.8803 H 0 0 0 0 0 0 -3.2032 2.0525 -0.6052 H 0 0 0 0 0 0 -2.6822 0.3802 -0.6707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02755090 > 5.45817 > 0.000121601 > 1 > ZINC02755090-863 $$$$ ZINC02760339 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4760 1.2907 1.8931 C 0 0 0 0 0 0 0.1203 1.7256 2.3592 C 0 0 0 0 0 0 -0.2874 2.1124 3.6655 C 0 0 0 0 0 0 -1.6152 2.4081 3.5344 C 0 0 0 0 0 0 -1.9413 2.1995 2.2056 N 0 0 0 0 0 0 -0.8745 1.7792 1.4917 N 0 0 0 0 0 0 -3.2199 2.3642 1.5345 C 0 0 0 0 0 0 -3.6127 3.8019 1.4630 C 0 0 0 0 0 0 -4.6446 4.3038 2.1532 N 0 0 0 0 0 0 -4.7989 5.6661 1.9473 N 0 0 0 0 0 0 -3.8883 6.1532 1.0987 C 0 0 0 0 0 0 -2.7467 4.9751 0.4776 S 0 0 0 0 0 0 -3.7958 7.4820 0.7037 N 0 0 0 0 0 0 -4.4504 8.6095 1.0418 C 0 0 0 0 0 0 -3.7458 9.8320 1.0434 C 0 0 0 0 0 0 -4.4021 11.0321 1.3806 C 0 0 0 0 0 0 -5.7702 11.0184 1.7134 C 0 0 0 0 0 0 -6.4819 9.8041 1.7067 C 0 0 0 0 0 0 -5.8251 8.6042 1.3700 C 0 0 0 0 0 0 -8.1601 9.7900 2.1065 Cl 0 0 0 0 0 0 -2.6010 2.8751 4.5549 C 0 0 0 0 0 0 1.4425 0.2801 1.4862 H 0 0 0 0 0 0 2.1964 1.2975 2.7107 H 0 0 0 0 0 0 1.8508 1.9525 1.1124 H 0 0 0 0 0 0 0.3082 2.1640 4.5646 H 0 0 0 0 0 0 -3.1621 1.9578 0.5242 H 0 0 0 0 0 0 -3.9787 1.7955 2.0721 H 0 0 0 0 0 0 -2.9560 7.6457 0.1719 H 0 0 0 0 0 0 -2.6950 9.8626 0.7940 H 0 0 0 0 0 0 -3.8557 11.9637 1.3847 H 0 0 0 0 0 0 -6.2767 11.9368 1.9723 H 0 0 0 0 0 0 -6.3913 7.6846 1.3641 H 0 0 0 0 0 0 -2.8363 3.9301 4.4117 H 0 0 0 0 0 0 -3.5310 2.3100 4.4934 H 0 0 0 0 0 0 -2.2045 2.7552 5.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02760339 > -12.1757 > 7.619e-05 > 1 > ZINC02760339-864 $$$$ ZINC02760792 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5476 -0.1390 -3.1239 C 0 0 0 0 0 0 -2.4225 0.9275 -2.4491 C 0 0 0 0 0 0 -2.9834 0.4682 -1.1252 C 0 0 0 0 0 0 -4.1373 -0.2760 -1.0560 C 0 0 0 0 0 0 -4.5842 -0.6191 0.5856 S 0 0 0 0 0 0 -3.2097 0.2584 1.2180 C 0 0 0 0 0 0 -2.4344 0.7511 0.1823 C 0 0 0 0 0 0 -1.1780 1.5295 0.4535 C 0 0 0 0 0 0 -1.0301 2.2518 1.4353 O 0 0 0 0 0 0 -0.1674 1.3117 -0.3769 N 0 0 0 0 0 0 -2.9775 0.4414 2.5473 N 0 0 0 0 0 0 -3.4740 -0.2159 3.6097 C 0 0 0 0 0 0 -4.2424 -1.1740 3.5498 O 0 0 0 0 0 0 -2.9915 0.3112 4.9313 C 0 0 0 0 0 0 -1.6242 0.6360 5.1075 C 0 0 0 0 0 0 -1.1543 1.1134 6.3467 C 0 0 0 0 0 0 -2.0459 1.2655 7.4246 C 0 0 0 0 0 0 -3.4054 0.9393 7.2605 C 0 0 0 0 0 0 -3.8808 0.4626 6.0230 C 0 0 0 0 0 0 -5.2003 0.1810 5.9010 F 0 0 0 0 0 0 -4.9972 -0.7697 -2.1748 C 0 0 0 0 0 0 -1.1530 0.2273 -4.0721 H 0 0 0 0 0 0 -0.7032 -0.4333 -2.5027 H 0 0 0 0 0 0 -2.1226 -1.0404 -3.3366 H 0 0 0 0 0 0 -3.2369 1.1884 -3.1259 H 0 0 0 0 0 0 -1.8626 1.8558 -2.3379 H 0 0 0 0 0 0 -0.2920 0.6698 -1.1422 H 0 0 0 0 0 0 0.7064 1.7807 -0.2034 H 0 0 0 0 0 0 -2.3250 1.1833 2.7655 H 0 0 0 0 0 0 -0.9230 0.5105 4.2946 H 0 0 0 0 0 0 -0.1089 1.3583 6.4714 H 0 0 0 0 0 0 -1.6892 1.6301 8.3770 H 0 0 0 0 0 0 -4.0946 1.0551 8.0838 H 0 0 0 0 0 0 -4.4375 -1.4265 -2.8397 H 0 0 0 0 0 0 -5.8495 -1.3345 -1.7955 H 0 0 0 0 0 0 -5.3883 0.0609 -2.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02760792 > -0.873297 > 0.000132229 > 1 > ZINC02760792-865 $$$$ ZINC02762792 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.6786 -3.1960 1.8387 C 0 0 0 0 0 0 -5.7461 -2.6732 0.3980 C 0 0 0 0 0 0 -5.8433 -1.2130 0.3484 N 0 0 0 0 0 0 -7.2283 -0.7418 0.2818 C 0 0 0 0 0 0 -7.6899 -0.5168 -1.1638 C 0 0 0 0 0 0 -4.7633 -0.3799 0.3700 C 0 0 0 0 0 0 -4.9049 1.0130 0.1568 C 0 0 0 0 0 0 -3.7925 1.8752 0.1778 C 0 0 0 0 0 0 -2.4975 1.3663 0.4235 C 0 0 0 0 0 0 -2.3420 -0.0187 0.6265 C 0 0 0 0 0 0 -3.4577 -0.8766 0.6032 C 0 0 0 0 0 0 -1.3243 2.1682 0.4372 N 0 0 0 0 0 0 -1.2063 3.4971 0.6119 C 0 0 0 0 0 0 -2.1396 4.2434 0.8965 O 0 0 0 0 0 0 0.1777 4.0078 0.5042 C 0 0 0 0 0 0 0.7550 5.0086 1.2300 C 0 0 0 0 0 0 2.0863 5.0982 0.7367 C 0 0 0 0 0 0 2.3093 4.2130 -0.2356 N 0 0 0 0 0 0 1.1344 3.5523 -0.3769 N 0 0 0 0 0 0 0.9923 2.8579 -1.0981 H 0 0 0 0 0 0 0.0703 5.9566 2.5023 Cl 0 0 0 0 0 0 -6.5711 -2.9181 2.3996 H 0 0 0 0 0 0 -5.6056 -4.2835 1.8520 H 0 0 0 0 0 0 -4.8161 -2.7991 2.3735 H 0 0 0 0 0 0 -6.6075 -3.1171 -0.1038 H 0 0 0 0 0 0 -4.8845 -3.0158 -0.1756 H 0 0 0 0 0 0 -7.8887 -1.4675 0.7596 H 0 0 0 0 0 0 -7.3479 0.1694 0.8689 H 0 0 0 0 0 0 -7.0750 0.2244 -1.6739 H 0 0 0 0 0 0 -7.6412 -1.4404 -1.7406 H 0 0 0 0 0 0 -8.7213 -0.1652 -1.1892 H 0 0 0 0 0 0 -5.8687 1.4553 -0.0376 H 0 0 0 0 0 0 -3.9627 2.9258 -0.0043 H 0 0 0 0 0 0 -1.3667 -0.4433 0.8124 H 0 0 0 0 0 0 -3.2827 -1.9258 0.7787 H 0 0 0 0 0 0 -0.4527 1.6683 0.3855 H 0 0 0 0 0 0 2.8820 5.7603 1.0469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC02762792 > 17.4328 > 6.68588e-05 > 1 > ZINC02762792-866 $$$$ ZINC02763464 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2962 6.9012 2.8147 C 0 0 0 0 0 0 -2.2612 6.5397 1.3567 C 0 0 0 0 0 0 -1.7566 7.2629 0.2383 C 0 0 0 0 0 0 -1.9617 6.4717 -0.8610 C 0 0 0 0 0 0 -2.5867 5.3324 -0.3743 N 0 0 0 0 0 0 -2.7557 5.3719 0.9707 N 0 0 0 0 0 0 -3.0255 4.1420 -1.0910 C 0 0 0 0 0 0 -1.8784 3.1474 -1.2839 C 0 0 0 0 0 0 -1.6794 2.6632 -2.3964 O 0 0 0 0 0 0 -1.1469 2.8779 -0.1901 N 0 0 0 0 0 0 0.0063 2.0618 -0.0562 C 0 0 0 0 0 0 0.2842 0.9683 -0.9114 C 0 0 0 0 0 0 1.4369 0.1843 -0.7101 C 0 0 0 0 0 0 2.3163 0.4795 0.3485 C 0 0 0 0 0 0 2.0396 1.5590 1.2085 C 0 0 0 0 0 0 0.8885 2.3458 1.0105 C 0 0 0 0 0 0 0.5095 3.9841 2.3409 I 0 0 0 0 0 0 -1.6319 6.6662 -2.3107 C 0 0 0 0 0 0 -1.1332 8.5976 0.2663 N 0 3 0 0 0 0 -0.9383 9.1214 1.3572 O 0 0 0 0 0 0 -0.8424 9.1232 -0.8025 O 0 5 0 0 0 0 -2.8337 7.8360 2.9730 H 0 0 0 0 0 0 -2.7890 6.1315 3.4093 H 0 0 0 0 0 0 -1.2875 7.0263 3.2086 H 0 0 0 0 0 0 -3.4392 4.4333 -2.0566 H 0 0 0 0 0 0 -3.8311 3.6591 -0.5364 H 0 0 0 0 0 0 -1.3935 3.4321 0.6220 H 0 0 0 0 0 0 -0.3790 0.7109 -1.7241 H 0 0 0 0 0 0 1.6430 -0.6465 -1.3697 H 0 0 0 0 0 0 3.2004 -0.1227 0.5020 H 0 0 0 0 0 0 2.7112 1.7868 2.0230 H 0 0 0 0 0 0 -2.3390 7.3520 -2.7773 H 0 0 0 0 0 0 -0.6324 7.0849 -2.4284 H 0 0 0 0 0 0 -1.6503 5.7306 -2.8688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02763464 > 4.74405 > 0.000185078 > 1 > ZINC02763464-867 $$$$ ZINC02764981 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8894 1.6105 1.4697 C 0 0 0 0 0 0 0.0221 1.3770 0.2618 C 0 0 0 0 0 0 0.0877 -0.0125 -0.0065 O 0 0 0 0 0 0 0.8371 -0.4528 -1.0324 C 0 0 0 0 0 0 1.4863 0.2885 -1.7729 O 0 0 0 0 0 0 0.8186 -1.9147 -1.2017 C 0 0 0 0 0 0 1.5089 -2.5727 -2.1800 C 0 0 0 0 0 0 1.1890 -3.9399 -1.9475 C 0 0 0 0 0 0 0.3688 -4.1041 -0.9100 N 0 0 0 0 0 0 0.1344 -2.8554 -0.4424 N 0 0 0 0 0 0 -0.7400 -2.7029 0.7069 C 0 0 0 0 0 0 1.7499 -5.0291 -2.8157 C 0 0 0 0 0 0 2.5039 -4.7823 -3.7567 O 0 0 0 0 0 0 1.3296 -6.2434 -2.4333 N 0 0 0 0 0 0 1.6055 -7.5334 -2.9601 C 0 0 0 0 0 0 0.9951 -8.6322 -2.3169 C 0 0 0 0 0 0 1.2171 -9.9447 -2.7770 C 0 0 0 0 0 0 2.0524 -10.1708 -3.8855 C 0 0 0 0 0 0 2.6657 -9.0840 -4.5339 C 0 0 0 0 0 0 2.4458 -7.7699 -4.0764 C 0 0 0 0 0 0 2.3696 -12.0526 -4.5438 Br 0 0 0 0 0 0 -1.8975 1.2426 1.2775 H 0 0 0 0 0 0 -0.5071 1.1004 2.3541 H 0 0 0 0 0 0 -0.9601 2.6733 1.7015 H 0 0 0 0 0 0 1.0222 1.7639 0.4637 H 0 0 0 0 0 0 -0.3651 1.9058 -0.6105 H 0 0 0 0 0 0 2.1445 -2.1499 -2.9449 H 0 0 0 0 0 0 -1.5978 -2.0862 0.4386 H 0 0 0 0 0 0 -1.1017 -3.6745 1.0458 H 0 0 0 0 0 0 -0.1958 -2.2296 1.5243 H 0 0 0 0 0 0 0.7156 -6.1791 -1.6319 H 0 0 0 0 0 0 0.3500 -8.4794 -1.4637 H 0 0 0 0 0 0 0.7478 -10.7817 -2.2815 H 0 0 0 0 0 0 3.3067 -9.2598 -5.3850 H 0 0 0 0 0 0 2.9358 -6.9652 -4.6029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02764981 > 14.1499 > 5.16444e-05 > 1 > ZINC02764981-868 $$$$ ZINC02765180 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.4479 1.6357 1.6492 C 0 0 0 0 0 0 0.1855 1.4021 0.2750 C 0 0 0 0 0 0 0.2787 0.0083 0.0395 O 0 0 0 0 0 0 0.8082 -0.4329 -1.1152 C 0 0 0 0 0 0 1.2278 0.3114 -2.0036 O 0 0 0 0 0 0 0.8463 -1.8994 -1.2333 C 0 0 0 0 0 0 1.3427 -2.5590 -2.3219 C 0 0 0 0 0 0 1.1707 -3.9307 -1.9839 C 0 0 0 0 0 0 0.6137 -4.0961 -0.7845 N 0 0 0 0 0 0 0.4096 -2.8436 -0.3128 N 0 0 0 0 0 0 -0.1956 -2.6912 0.9984 C 0 0 0 0 0 0 1.5933 -5.0228 -2.9236 C 0 0 0 0 0 0 2.1019 -4.7755 -4.0165 O 0 0 0 0 0 0 1.3475 -6.2415 -2.4223 N 0 0 0 0 0 0 1.5830 -7.5355 -2.9628 C 0 0 0 0 0 0 1.2030 -8.6396 -2.1688 C 0 0 0 0 0 0 1.4011 -9.9559 -2.6289 C 0 0 0 0 0 0 1.9825 -10.1804 -3.8907 C 0 0 0 0 0 0 2.3652 -9.0886 -4.6908 C 0 0 0 0 0 0 2.1679 -7.7717 -4.2324 C 0 0 0 0 0 0 3.1991 -9.4152 -6.5005 Br 0 0 0 0 0 0 -1.4478 1.2041 1.6989 H 0 0 0 0 0 0 0.1532 1.1860 2.4399 H 0 0 0 0 0 0 -0.5333 2.7018 1.8599 H 0 0 0 0 0 0 1.1785 1.8526 0.2361 H 0 0 0 0 0 0 -0.4189 1.8707 -0.5033 H 0 0 0 0 0 0 1.7640 -2.1344 -3.2220 H 0 0 0 0 0 0 -1.1293 -2.1355 0.9115 H 0 0 0 0 0 0 -0.4100 -3.6662 1.4380 H 0 0 0 0 0 0 0.4851 -2.1538 1.6587 H 0 0 0 0 0 0 0.9239 -6.1789 -1.5057 H 0 0 0 0 0 0 0.7550 -8.4868 -1.1969 H 0 0 0 0 0 0 1.1070 -10.7941 -2.0139 H 0 0 0 0 0 0 2.1371 -11.1876 -4.2493 H 0 0 0 0 0 0 2.4767 -6.9657 -4.8798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC02765180 > 19.4779 > 0.000105847 > 1 > ZINC02765180-869 $$$$ ZINC02767230 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.3518 4.9107 3.3389 C 0 0 0 0 0 0 3.8517 4.7265 3.0770 C 0 0 0 0 0 0 3.5688 4.5702 1.6644 N 0 0 0 0 0 0 3.1419 3.4467 0.9921 C 0 0 0 0 0 0 2.9865 3.7827 -0.3260 C 0 0 0 0 0 0 3.3596 5.1582 -0.3519 C 0 0 0 0 0 0 3.7125 5.6226 0.8345 N 0 0 0 0 0 0 2.5568 2.9465 -1.5113 C 0 0 0 0 0 0 1.8267 1.7063 -1.2322 N 0 0 0 0 0 0 0.8189 1.5107 -0.3701 C 0 0 0 0 0 0 0.2968 2.3963 0.2984 O 0 0 0 0 0 0 0.3420 0.0919 -0.2639 C 0 0 0 0 0 0 0.0438 -0.6323 -1.4427 C 0 0 0 0 0 0 -0.4756 -1.9390 -1.3670 C 0 0 0 0 0 0 -0.7118 -2.5297 -0.1131 C 0 0 0 0 0 0 -0.4207 -1.8183 1.0636 C 0 0 0 0 0 0 0.1140 -0.5129 1.0029 C 0 0 0 0 0 0 0.4495 0.1653 2.2655 N 0 3 0 0 0 0 1.5974 0.5759 2.4079 O 0 0 0 0 0 0 -0.4132 0.1974 3.1353 O 0 5 0 0 0 0 -1.3535 -4.1270 -0.0200 Cl 0 0 0 0 0 0 5.7287 5.8024 2.8367 H 0 0 0 0 0 0 5.5510 5.0191 4.4048 H 0 0 0 0 0 0 5.9219 4.0561 2.9744 H 0 0 0 0 0 0 3.2919 5.5863 3.4473 H 0 0 0 0 0 0 3.4771 3.8511 3.6090 H 0 0 0 0 0 0 2.9780 2.5130 1.5078 H 0 0 0 0 0 0 3.3895 5.8302 -1.1973 H 0 0 0 0 0 0 3.4274 2.6817 -2.1116 H 0 0 0 0 0 0 1.9240 3.5424 -2.1707 H 0 0 0 0 0 0 2.1612 0.8832 -1.7072 H 0 0 0 0 0 0 0.1841 -0.1785 -2.4136 H 0 0 0 0 0 0 -0.7088 -2.4857 -2.2698 H 0 0 0 0 0 0 -0.5980 -2.2778 2.0255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02767230 > -21.0953 > 8.9424e-05 > 1 > ZINC02767230-870 $$$$ ZINC02767471 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.5150 -3.0014 -1.2154 C 0 0 0 0 0 0 1.1550 -2.2858 -0.0197 C 0 0 0 0 0 0 0.7188 -0.9071 0.0692 N 0 0 0 0 0 0 -0.1599 -0.3393 0.9645 C 0 0 0 0 0 0 -0.2828 0.9861 0.6448 C 0 0 0 0 0 0 0.5890 1.1281 -0.4740 C 0 0 0 0 0 0 1.1916 -0.0001 -0.8086 N 0 0 0 0 0 0 -1.1016 2.0811 1.2920 C 0 0 0 0 0 0 -2.2508 1.6704 2.1043 N 0 0 0 0 0 0 -3.1772 0.7425 1.8239 C 0 0 0 0 0 0 -3.2364 0.1181 0.7703 O 0 0 0 0 0 0 -4.1810 0.5000 2.9098 C 0 0 0 0 0 0 -4.8432 1.6030 3.4980 C 0 0 0 0 0 0 -5.8458 1.4039 4.4641 C 0 0 0 0 0 0 -6.2039 0.0993 4.8465 C 0 0 0 0 0 0 -5.5517 -1.0054 4.2659 C 0 0 0 0 0 0 -4.5327 -0.8203 3.3041 C 0 0 0 0 0 0 -3.8447 -2.0081 2.7661 N 0 3 0 0 0 0 -4.5436 -2.9227 2.3450 O 0 0 0 0 0 0 -2.6213 -2.0520 2.8566 O 0 5 0 0 0 0 -6.6407 2.7604 5.1698 Cl 0 0 0 0 0 0 0.8415 -4.0396 -1.2710 H 0 0 0 0 0 0 -0.5727 -2.9934 -1.1397 H 0 0 0 0 0 0 0.7868 -2.5142 -2.1525 H 0 0 0 0 0 0 2.2425 -2.3016 -0.1031 H 0 0 0 0 0 0 0.8976 -2.7963 0.9089 H 0 0 0 0 0 0 -0.6300 -0.9265 1.7384 H 0 0 0 0 0 0 0.8054 2.0173 -1.0484 H 0 0 0 0 0 0 -0.4615 2.6972 1.9238 H 0 0 0 0 0 0 -1.4837 2.7565 0.5251 H 0 0 0 0 0 0 -2.3215 2.1004 3.0127 H 0 0 0 0 0 0 -4.6069 2.6117 3.1908 H 0 0 0 0 0 0 -6.9788 -0.0530 5.5840 H 0 0 0 0 0 0 -5.8242 -2.0081 4.5638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02767471 > -19.2147 > 0.000131808 > 1 > ZINC02767471-871 $$$$ ZINC02768652 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.6955 5.2984 -1.8786 C 0 0 0 0 0 0 3.7733 6.8267 -1.7310 C 0 0 0 0 0 0 3.3609 7.3373 -0.3329 C 0 0 1 0 0 0 3.8970 6.7398 0.4052 H 0 0 0 0 0 0 3.7670 8.8093 -0.1295 C 0 0 0 0 0 0 3.6877 9.6021 -1.0669 O 0 0 0 0 0 0 4.2171 9.1271 1.0947 N 0 0 0 0 0 0 4.5329 10.3927 1.6242 C 0 0 0 0 0 0 4.4594 11.6447 0.9546 C 0 0 0 0 0 0 4.8506 12.5312 1.9167 C 0 0 0 0 0 0 5.1393 11.8746 3.0725 O 0 0 0 0 0 0 4.9311 10.5046 2.8756 N 0 0 0 0 0 0 5.0094 14.0113 1.9330 C 0 0 0 0 0 0 1.5758 7.0740 -0.0536 S 0 0 0 0 0 0 1.4560 7.6807 1.5898 C 0 0 0 0 0 0 0.8359 8.8233 1.8934 N 0 0 0 0 0 0 0.9513 9.0756 3.2553 C 0 0 0 0 0 0 0.4356 10.1876 3.9531 C 0 0 0 0 0 0 0.6305 10.3358 5.3404 C 0 0 0 0 0 0 1.3501 9.3618 6.0586 C 0 0 0 0 0 0 1.8769 8.2403 5.3907 C 0 0 0 0 0 0 1.6778 8.1029 4.0043 C 0 0 0 0 0 0 2.2224 6.8186 2.9300 S 0 0 0 0 0 0 4.0181 4.9903 -2.8734 H 0 0 0 0 0 0 4.3340 4.7950 -1.1526 H 0 0 0 0 0 0 2.6770 4.9346 -1.7393 H 0 0 0 0 0 0 3.1452 7.2968 -2.4897 H 0 0 0 0 0 0 4.7935 7.1452 -1.9517 H 0 0 0 0 0 0 4.2897 8.3785 1.7622 H 0 0 0 0 0 0 4.1623 11.8563 -0.0621 H 0 0 0 0 0 0 4.3628 14.4584 2.6879 H 0 0 0 0 0 0 6.0389 14.2847 2.1636 H 0 0 0 0 0 0 4.7514 14.4423 0.9659 H 0 0 0 0 0 0 -0.1125 10.9348 3.3999 H 0 0 0 0 0 0 0.2291 11.1990 5.8530 H 0 0 0 0 0 0 1.5008 9.4801 7.1237 H 0 0 0 0 0 0 2.4331 7.4909 5.9347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 M END > ZINC02768652 > 3_S_14_5_2_4 > -28.5276 > 8.78561e-05 > 1 > 3_S_14_5_2_4 > 3_S_14_5_2_4 > ZINC02768652-872 $$$$ ZINC02777409 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6802 3.0398 1.8717 C 0 0 0 0 0 0 1.4879 3.8917 1.3887 C 0 0 0 0 0 0 2.0106 5.2875 0.9976 C 0 0 0 0 0 0 0.4860 4.0520 2.5491 C 0 0 0 0 0 0 0.7820 3.2607 0.1551 C 0 0 0 0 0 0 0.4852 1.7948 0.2445 C 0 0 0 0 0 0 -0.6276 1.3174 0.8139 N 0 0 0 0 0 0 -0.6813 -0.0687 0.7921 N 0 0 0 0 0 0 0.3925 -0.6015 0.1982 C 0 0 0 0 0 0 1.5831 0.5592 -0.3653 S 0 0 0 0 0 0 0.6134 -1.9918 0.0649 N 0 0 0 0 0 0 -0.2602 -3.0014 0.2018 C 0 0 0 0 0 0 -1.4618 -2.8821 0.4241 O 0 0 0 0 0 0 0.3634 -4.3576 0.0372 C 0 0 0 0 0 0 1.4683 -4.7086 0.8488 C 0 0 0 0 0 0 2.0673 -5.9782 0.7382 C 0 0 0 0 0 0 1.5649 -6.9120 -0.1857 C 0 0 0 0 0 0 0.4655 -6.5737 -0.9966 C 0 0 0 0 0 0 -0.1400 -5.3050 -0.8929 C 0 0 0 0 0 0 -1.4551 -4.9486 -1.9593 Cl 0 0 0 0 0 0 3.3988 2.8670 1.0697 H 0 0 0 0 0 0 3.2136 3.5312 2.6864 H 0 0 0 0 0 0 2.3595 2.0670 2.2465 H 0 0 0 0 0 0 1.2015 5.9341 0.6550 H 0 0 0 0 0 0 2.4891 5.7865 1.8415 H 0 0 0 0 0 0 2.7466 5.2308 0.1947 H 0 0 0 0 0 0 0.1010 3.0879 2.8842 H 0 0 0 0 0 0 0.9465 4.5327 3.4130 H 0 0 0 0 0 0 -0.3724 4.6584 2.2573 H 0 0 0 0 0 0 1.4038 3.4018 -0.7294 H 0 0 0 0 0 0 -0.1496 3.7871 -0.0576 H 0 0 0 0 0 0 1.5428 -2.2626 -0.2045 H 0 0 0 0 0 0 1.8488 -4.0099 1.5807 H 0 0 0 0 0 0 2.9053 -6.2402 1.3691 H 0 0 0 0 0 0 2.0186 -7.8890 -0.2714 H 0 0 0 0 0 0 0.0817 -7.2903 -1.7084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 M END > ZINC02777409 > 6.79582 > 0.000105175 > 1 > ZINC02777409-873 $$$$ ZINC02784877 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8870 1.6093 1.4646 C 0 0 0 0 0 0 0.0234 1.3746 0.2563 C 0 0 0 0 0 0 0.0890 -0.0152 -0.0105 O 0 0 0 0 0 0 0.8376 -0.4567 -1.0366 C 0 0 0 0 0 0 1.4861 0.2839 -1.7784 O 0 0 0 0 0 0 0.8191 -1.9188 -1.2041 C 0 0 0 0 0 0 1.5086 -2.5779 -2.1823 C 0 0 0 0 0 0 1.1891 -3.9448 -1.9479 C 0 0 0 0 0 0 0.3698 -4.1078 -0.9096 N 0 0 0 0 0 0 0.1356 -2.8586 -0.4432 N 0 0 0 0 0 0 -0.7378 -2.7049 0.7067 C 0 0 0 0 0 0 1.7494 -5.0349 -2.8155 C 0 0 0 0 0 0 2.5026 -4.7886 -3.7574 O 0 0 0 0 0 0 1.3297 -6.2488 -2.4315 N 0 0 0 0 0 0 1.6054 -7.5394 -2.9571 C 0 0 0 0 0 0 0.9956 -8.6375 -2.3122 C 0 0 0 0 0 0 1.2173 -9.9506 -2.7708 C 0 0 0 0 0 0 2.0518 -10.1784 -3.8800 C 0 0 0 0 0 0 2.6644 -9.0916 -4.5300 C 0 0 0 0 0 0 2.4447 -7.7771 -4.0738 C 0 0 0 0 0 0 2.3226 -11.7863 -4.4409 Cl 0 0 0 0 0 0 -0.9578 2.6723 1.6952 H 0 0 0 0 0 0 -1.8953 1.2410 1.2737 H 0 0 0 0 0 0 -0.5040 1.1002 2.3493 H 0 0 0 0 0 0 1.0236 1.7618 0.4569 H 0 0 0 0 0 0 -0.3646 1.9023 -0.6164 H 0 0 0 0 0 0 2.1435 -2.1559 -2.9482 H 0 0 0 0 0 0 -1.5960 -2.0886 0.4384 H 0 0 0 0 0 0 -1.0992 -3.6762 1.0469 H 0 0 0 0 0 0 -0.1930 -2.2307 1.5231 H 0 0 0 0 0 0 0.7163 -6.1842 -1.6297 H 0 0 0 0 0 0 0.3513 -8.4838 -1.4587 H 0 0 0 0 0 0 0.7475 -10.7857 -2.2724 H 0 0 0 0 0 0 3.3051 -9.2662 -5.3817 H 0 0 0 0 0 0 2.9340 -6.9729 -4.6014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02784877 > 14.2868 > 5.8652e-05 > 1 > ZINC02784877-874 $$$$ ZINC02786789 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.7603 3.6274 0.2116 C 0 0 0 0 0 0 1.0034 2.1375 0.0895 C 0 0 0 0 0 0 0.6234 1.4525 -1.0827 C 0 0 0 0 0 0 0.8469 0.0667 -1.1953 C 0 0 0 0 0 0 1.4444 -0.6459 -0.1348 C 0 0 0 0 0 0 1.8303 0.0423 1.0348 C 0 0 0 0 0 0 1.6070 1.4285 1.1482 C 0 0 0 0 0 0 1.7032 -2.1345 -0.2673 C 0 0 0 0 0 0 0.6792 -2.7843 -1.0093 O 0 0 0 0 0 0 0.9166 -4.1656 -1.0833 N 0 0 0 0 0 0 1.5032 -4.6524 -2.1867 C 0 0 0 0 0 0 2.1351 -3.9335 -2.9612 O 0 0 0 0 0 0 1.4489 -6.1263 -2.3772 C 0 0 0 0 0 0 0.4863 -6.9844 -1.9166 C 0 0 0 0 0 0 0.8784 -8.2602 -2.4030 C 0 0 0 0 0 0 1.9929 -8.1904 -3.1193 N 0 0 0 0 0 0 2.3414 -6.8790 -3.1242 N 0 0 0 0 0 0 3.5262 -6.4711 -3.8570 C 0 0 0 0 0 0 -1.2668 -6.5957 -0.7411 I 0 0 0 0 0 0 -0.2264 3.8133 0.6362 H 0 0 0 0 0 0 1.5062 4.0928 0.8565 H 0 0 0 0 0 0 0.8116 4.1110 -0.7643 H 0 0 0 0 0 0 0.1603 1.9848 -1.9010 H 0 0 0 0 0 0 0.5582 -0.4525 -2.0985 H 0 0 0 0 0 0 2.2982 -0.4884 1.8509 H 0 0 0 0 0 0 1.9021 1.9447 2.0504 H 0 0 0 0 0 0 2.6695 -2.2663 -0.7579 H 0 0 0 0 0 0 1.7776 -2.5758 0.7281 H 0 0 0 0 0 0 0.2713 -4.6745 -0.4959 H 0 0 0 0 0 0 0.3957 -9.2174 -2.2679 H 0 0 0 0 0 0 4.1898 -5.9048 -3.2034 H 0 0 0 0 0 0 4.0635 -7.3421 -4.2345 H 0 0 0 0 0 0 3.2371 -5.8430 -4.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02786789 > 27.1993 > 9.20793e-05 > 1 > ZINC02786789-875 $$$$ ZINC02787703 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.0597 9.5668 1.5825 C 0 0 0 0 0 0 -4.8334 9.1109 0.1334 C 0 0 0 0 0 0 -3.8603 10.0378 -0.6076 C 0 0 0 0 0 0 -4.3254 7.7455 0.1068 N 0 0 0 0 0 0 -5.0580 6.6286 0.0504 C 0 0 0 0 0 0 -6.2883 6.6062 0.0201 O 0 0 0 0 0 0 -4.2297 5.3759 0.0288 C 0 0 0 0 0 0 -4.8412 4.0916 -0.0249 C 0 0 0 0 0 0 -3.7862 3.2243 -0.0293 C 0 0 0 0 0 0 -2.6319 3.9804 0.0194 N 0 0 0 0 0 0 -2.9012 5.3034 0.0551 N 0 0 0 0 0 0 -1.2483 3.5453 0.0357 C 0 0 0 0 0 0 -1.2175 2.1525 -0.0081 O 0 0 0 0 0 0 0.0129 1.5329 -0.0009 C 0 0 0 0 0 0 1.2555 2.2156 0.0481 C 0 0 0 0 0 0 2.4646 1.4920 0.0514 C 0 0 0 0 0 0 2.4482 0.0863 0.0061 C 0 0 0 0 0 0 1.2211 -0.5986 -0.0426 C 0 0 0 0 0 0 0.0122 0.1239 -0.0460 C 0 0 0 0 0 0 4.1833 -0.9452 0.0111 Br 0 0 0 0 0 0 -4.1343 9.5503 2.1590 H 0 0 0 0 0 0 -5.4549 10.5825 1.6165 H 0 0 0 0 0 0 -5.7796 8.9220 2.0887 H 0 0 0 0 0 0 -5.7914 9.1424 -0.3910 H 0 0 0 0 0 0 -3.7229 9.7192 -1.6417 H 0 0 0 0 0 0 -4.2376 11.0608 -0.6306 H 0 0 0 0 0 0 -2.8802 10.0580 -0.1298 H 0 0 0 0 0 0 -3.3288 7.5771 0.1245 H 0 0 0 0 0 0 -5.8960 3.8606 -0.0549 H 0 0 0 0 0 0 -3.7579 2.1444 -0.0627 H 0 0 0 0 0 0 -0.7909 3.9152 0.9548 H 0 0 0 0 0 0 -0.7518 3.9723 -0.8371 H 0 0 0 0 0 0 1.3129 3.2926 0.0838 H 0 0 0 0 0 0 3.4096 2.0134 0.0888 H 0 0 0 0 0 0 1.2097 -1.6779 -0.0774 H 0 0 0 0 0 0 -0.9272 -0.4079 -0.0836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC02787703 > 1.38894 > 5.54757e-05 > 1 > ZINC02787703-876 $$$$ ZINC02787800 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.0544 -2.3691 -3.0241 C 0 0 0 0 0 0 -5.5217 -3.1570 -1.8449 C 0 0 0 0 0 0 -6.6811 -3.8559 -1.6569 C 0 0 0 0 0 0 -6.5499 -4.3941 -0.3444 C 0 0 0 0 0 0 -5.4037 -4.0540 0.2325 N 0 0 0 0 0 0 -4.7729 -3.2943 -0.6873 N 0 0 0 0 0 0 -3.4638 -2.7444 -0.3731 C 0 0 0 0 0 0 -3.5454 -1.3504 0.2919 C 0 0 1 0 0 0 -4.2094 -0.7320 -0.3131 H 0 0 0 0 0 0 -4.1170 -1.4053 1.7210 C 0 0 0 0 0 0 -2.1668 -0.6796 0.3066 C 0 0 0 0 0 0 -1.1729 -1.3432 0.5889 O 0 0 0 0 0 0 -2.1434 0.6228 -0.0188 N 0 0 0 0 0 0 -1.0492 1.5237 -0.1112 C 0 0 0 0 0 0 0.2774 1.2334 0.2935 C 0 0 0 0 0 0 1.2846 2.2099 0.1611 C 0 0 0 0 0 0 0.9779 3.4766 -0.3690 C 0 0 0 0 0 0 -0.3385 3.7718 -0.7665 C 0 0 0 0 0 0 -1.3458 2.7984 -0.6354 C 0 0 0 0 0 0 -2.6156 3.0826 -1.0166 F 0 0 0 0 0 0 1.9484 4.4111 -0.4944 F 0 0 0 0 0 0 -7.5926 -5.2325 0.2844 N 0 3 0 0 0 0 -8.6035 -5.4706 -0.3716 O 0 0 0 0 0 0 -7.4033 -5.6450 1.4248 O 0 5 0 0 0 0 -4.1696 -2.8252 -3.4687 H 0 0 0 0 0 0 -5.8267 -2.3210 -3.7919 H 0 0 0 0 0 0 -4.8039 -1.3477 -2.7379 H 0 0 0 0 0 0 -7.5075 -3.9780 -2.3407 H 0 0 0 0 0 0 -2.8798 -2.6998 -1.2934 H 0 0 0 0 0 0 -2.9374 -3.4449 0.2783 H 0 0 0 0 0 0 -5.1534 -1.7426 1.7216 H 0 0 0 0 0 0 -3.5471 -2.0948 2.3456 H 0 0 0 0 0 0 -4.0936 -0.4270 2.2023 H 0 0 0 0 0 0 -3.0340 1.0367 -0.2516 H 0 0 0 0 0 0 0.5509 0.2769 0.7118 H 0 0 0 0 0 0 2.2964 1.9887 0.4687 H 0 0 0 0 0 0 -0.5746 4.7443 -1.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 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 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02787800 > 8_R_11_7_10_9 > 8.14294 > 0.000100922 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02787800-877 $$$$ ZINC02787988 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.1369 6.4483 -0.0431 C 0 0 0 0 0 0 4.1072 7.4700 -0.0553 C 0 0 0 0 0 0 5.4758 7.1466 -0.0262 C 0 0 0 0 0 0 5.8763 5.7994 0.0152 C 0 0 0 0 0 0 4.9071 4.7777 0.0274 C 0 0 0 0 0 0 3.5319 5.0865 -0.0014 C 0 0 0 0 0 0 2.6585 4.0212 0.0133 O 0 0 0 0 0 0 1.2923 4.2955 -0.0144 C 0 0 0 0 0 0 0.5658 3.0401 0.0075 N 0 0 0 0 0 0 1.0526 1.7487 0.0488 C 0 0 0 0 0 0 -0.0238 0.9081 0.0546 C 0 0 0 0 0 0 -1.1447 1.7848 0.0147 C 0 0 0 0 0 0 -0.7846 3.0656 -0.0135 N 0 0 0 0 0 0 -2.5482 1.2497 0.0076 C 0 0 0 0 0 0 -2.7928 0.0434 0.0356 O 0 0 0 0 0 0 -3.4766 2.2094 -0.0316 N 0 0 0 0 0 0 -4.8883 2.0131 -0.0477 C 0 0 0 0 0 0 -5.7299 2.9923 -0.8386 C 0 0 0 0 0 0 -5.7525 3.0318 0.6651 C 0 0 0 0 0 0 6.8615 8.6143 -0.0438 Br 0 0 0 0 0 0 2.0982 6.7399 -0.0664 H 0 0 0 0 0 0 3.8047 8.5063 -0.0871 H 0 0 0 0 0 0 6.9274 5.5523 0.0375 H 0 0 0 0 0 0 5.2212 3.7446 0.0592 H 0 0 0 0 0 0 1.0212 4.8247 -0.9295 H 0 0 0 0 0 0 0.9942 4.8717 0.8630 H 0 0 0 0 0 0 2.1130 1.5408 0.0702 H 0 0 0 0 0 0 -0.0274 -0.1718 0.0829 H 0 0 0 0 0 0 -3.0961 3.1454 -0.0504 H 0 0 0 0 0 0 -5.2436 0.9827 -0.0260 H 0 0 0 0 0 0 -5.2226 3.8045 -1.3561 H 0 0 0 0 0 0 -6.6107 2.6003 -1.3440 H 0 0 0 0 0 0 -6.6485 2.6661 1.1636 H 0 0 0 0 0 0 -5.2604 3.8704 1.1543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02787988 > 17.6844 > 0.000115126 > 1 > ZINC02787988-878 $$$$ ZINC02788032 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.3588 -0.3490 0.4407 C 0 0 0 0 0 0 -8.2280 -1.3513 0.3849 C 0 0 0 0 0 0 -8.2636 -2.6790 0.4961 C 0 0 0 0 0 0 -6.8713 -3.2672 0.3540 C 0 0 2 0 0 0 -6.0664 -2.0524 0.1406 N 0 0 0 0 0 0 -6.9328 -0.9615 0.1897 N 0 0 0 0 0 0 -4.7276 -1.9531 -0.0420 C 0 0 0 0 0 0 -4.0019 -2.9483 -0.1115 O 0 0 0 0 0 0 -4.1009 -0.5742 -0.1415 C 0 0 0 0 0 0 -2.6859 -0.4335 -0.0016 C 0 0 0 0 0 0 -2.4452 0.9034 -0.1529 C 0 0 0 0 0 0 -3.6681 1.4916 -0.3810 N 0 0 0 0 0 0 -4.6845 0.6058 -0.3806 N 0 0 0 0 0 0 -3.8122 2.4778 -0.5545 H 0 0 0 0 0 0 -1.1995 1.6683 -0.1213 C 0 0 0 0 0 0 0.0404 1.0037 -0.2324 C 0 0 0 0 0 0 1.2472 1.7271 -0.2077 C 0 0 0 0 0 0 1.2299 3.1274 -0.0701 C 0 0 0 0 0 0 -0.0023 3.8152 0.0459 C 0 0 0 0 0 0 -1.2011 3.0752 0.0190 C 0 0 0 0 0 0 -0.1190 5.1807 0.1863 O 0 0 0 0 0 0 1.0715 5.9542 0.2294 C 0 0 0 0 0 0 -6.7629 -4.2584 -0.8237 C 0 0 0 0 0 0 -7.5534 -5.3132 -0.6166 F 0 0 0 0 0 0 -7.1098 -3.6807 -1.9748 F 0 0 0 0 0 0 -6.5162 -3.9415 1.5432 O 0 0 0 0 0 0 -8.9917 0.6693 0.3091 H 0 0 0 0 0 0 -10.0860 -0.5547 -0.3453 H 0 0 0 0 0 0 -9.8675 -0.4069 1.4034 H 0 0 0 0 0 0 -9.1440 -3.2844 0.6489 H 0 0 0 0 0 0 -6.5583 -0.0264 0.0279 H 0 0 0 0 0 0 -1.9681 -1.2182 0.1865 H 0 0 0 0 0 0 0.0700 -0.0706 -0.3429 H 0 0 0 0 0 0 2.1892 1.2054 -0.2956 H 0 0 0 0 0 0 2.1747 3.6491 -0.0554 H 0 0 0 0 0 0 -2.1311 3.6126 0.1196 H 0 0 0 0 0 0 1.6432 5.8580 -0.6946 H 0 0 0 0 0 0 0.8128 7.0063 0.3482 H 0 0 0 0 0 0 1.7000 5.6721 1.0752 H 0 0 0 0 0 0 -5.7463 -4.6324 -0.9549 H 0 0 0 0 0 0 -6.5302 -4.8668 1.3532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02788032 > 4_R_26_5_23_3 > 35.6105 > 8.88555e-05 > 1 > 4_R_26_5_23_3 > 4_R_26_5_23_3 > ZINC02788032-879 $$$$ ZINC02788181 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.5641 2.9090 1.5941 C 0 0 0 0 0 0 -1.2479 2.6975 0.8636 C 0 0 0 0 0 0 -0.1853 3.5979 1.0938 C 0 0 0 0 0 0 1.0457 3.4332 0.4346 C 0 0 0 0 0 0 1.2209 2.3683 -0.4644 C 0 0 0 0 0 0 0.1678 1.4650 -0.7020 C 0 0 0 0 0 0 -1.0729 1.6131 -0.0334 C 0 0 0 0 0 0 -2.1770 0.7417 -0.2504 N 0 0 0 0 0 0 -2.2007 -0.5049 -0.7540 C 0 0 0 0 0 0 -1.2066 -1.1314 -1.1128 O 0 0 0 0 0 0 -3.5827 -1.1651 -0.8320 C 0 0 1 0 0 0 -4.2012 -0.7176 -0.0532 H 0 0 0 0 0 0 -4.2330 -0.8616 -2.1951 C 0 0 0 0 0 0 -3.4873 -2.6816 -0.5395 C 0 0 0 0 0 0 -4.7801 -3.2795 -0.2460 N 0 0 0 0 0 0 -5.3947 -3.4676 0.9813 C 0 0 0 0 0 0 -6.5982 -4.0680 0.7387 C 0 0 0 0 0 0 -6.6319 -4.2117 -0.6782 C 0 0 0 0 0 0 -5.5395 -3.7362 -1.2637 N 0 0 0 0 0 0 -7.7729 -4.8214 -1.3937 N 0 3 0 0 0 0 -7.7259 -4.8921 -2.6181 O 0 0 0 0 0 0 -8.7180 -5.2231 -0.7196 O 0 5 0 0 0 0 -4.7687 -3.0549 2.2727 C 0 0 0 0 0 0 2.0572 4.3026 0.6627 F 0 0 0 0 0 0 -3.3669 3.1120 0.8849 H 0 0 0 0 0 0 -2.8242 2.0259 2.1784 H 0 0 0 0 0 0 -2.5058 3.7542 2.2808 H 0 0 0 0 0 0 -0.3019 4.4254 1.7778 H 0 0 0 0 0 0 2.1645 2.2472 -0.9752 H 0 0 0 0 0 0 0.3369 0.6695 -1.4119 H 0 0 0 0 0 0 -3.0689 1.0994 0.0472 H 0 0 0 0 0 0 -4.2205 0.2052 -2.4208 H 0 0 0 0 0 0 -3.7095 -1.3758 -3.0024 H 0 0 0 0 0 0 -5.2732 -1.1859 -2.2200 H 0 0 0 0 0 0 -3.0443 -3.2048 -1.3892 H 0 0 0 0 0 0 -2.8216 -2.8721 0.3036 H 0 0 0 0 0 0 -7.3518 -4.3690 1.4507 H 0 0 0 0 0 0 -4.4812 -2.0038 2.2497 H 0 0 0 0 0 0 -5.4600 -3.1948 3.1039 H 0 0 0 0 0 0 -3.8765 -3.6473 2.4768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02788181 > 11_S_9_14_13_12 > 16.1917 > 0.000100316 > 1 > 11_S_9_14_13_12 > 11_S_9_14_13_12 > ZINC02788181-880 $$$$ ZINC02788182 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.3164 7.3496 4.4865 C 0 0 0 0 0 0 -6.1672 8.5612 3.5807 C 0 0 0 0 0 0 -6.9457 9.7098 3.8406 C 0 0 0 0 0 0 -6.8327 10.8488 3.0241 C 0 0 0 0 0 0 -5.9353 10.8487 1.9435 C 0 0 0 0 0 0 -5.1535 9.7093 1.6757 C 0 0 0 0 0 0 -5.2685 8.5507 2.4837 C 0 0 0 0 0 0 -4.4892 7.3790 2.2707 N 0 0 0 0 0 0 -3.8385 6.9697 1.1674 C 0 0 0 0 0 0 -3.8290 7.5747 0.0982 O 0 0 0 0 0 0 -3.1020 5.6298 1.2877 C 0 0 2 0 0 0 -3.6164 5.0433 2.0498 H 0 0 0 0 0 0 -1.6551 5.8670 1.7599 C 0 0 0 0 0 0 -3.1756 4.8384 -0.0400 C 0 0 0 0 0 0 -2.8193 3.4377 0.1206 N 0 0 0 0 0 0 -3.6429 2.3523 0.3721 C 0 0 0 0 0 0 -2.8406 1.2480 0.4401 C 0 0 0 0 0 0 -1.5306 1.7596 0.2129 C 0 0 0 0 0 0 -1.5236 3.0734 0.0231 N 0 0 0 0 0 0 -0.3272 0.9010 0.2013 N 0 3 0 0 0 0 -0.4854 -0.3028 0.3882 O 0 0 0 0 0 0 0.7655 1.4271 0.0128 O 0 5 0 0 0 0 -5.1234 2.4762 0.5222 C 0 0 0 0 0 0 -7.5838 11.9443 3.2828 F 0 0 0 0 0 0 -5.3799 7.1415 5.0045 H 0 0 0 0 0 0 -7.0854 7.5113 5.2427 H 0 0 0 0 0 0 -6.6021 6.4711 3.9072 H 0 0 0 0 0 0 -7.6379 9.7309 4.6692 H 0 0 0 0 0 0 -5.8445 11.7267 1.3215 H 0 0 0 0 0 0 -4.4644 9.7546 0.8460 H 0 0 0 0 0 0 -4.4451 6.7470 3.0521 H 0 0 0 0 0 0 -1.6179 6.4929 2.6521 H 0 0 0 0 0 0 -1.1571 4.9282 2.0017 H 0 0 0 0 0 0 -1.0660 6.3609 0.9857 H 0 0 0 0 0 0 -2.5141 5.2848 -0.7850 H 0 0 0 0 0 0 -4.1782 4.8908 -0.4669 H 0 0 0 0 0 0 -3.1267 0.2228 0.6205 H 0 0 0 0 0 0 -5.3791 3.2169 1.2798 H 0 0 0 0 0 0 -5.5835 2.7792 -0.4187 H 0 0 0 0 0 0 -5.5665 1.5259 0.8200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02788182 > 11_R_9_14_13_12 > 16.1917 > 0.000125444 > 1 > 11_R_9_14_13_12 > 11_R_9_14_13_12 > ZINC02788182-881 $$$$ ZINC02788363 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.0681 2.3367 0.9568 C 0 0 0 0 0 0 -3.6385 2.2576 0.5329 C 0 0 0 0 0 0 -2.7846 1.1907 0.5114 C 0 0 0 0 0 0 -1.5677 1.7336 0.0075 C 0 0 0 0 0 0 -1.6614 3.0307 -0.2591 N 0 0 0 0 0 0 -2.9315 3.3529 0.0638 N 0 0 0 0 0 0 -3.3788 4.7259 -0.1081 C 0 0 0 0 0 0 -3.1421 5.5931 1.1506 C 0 0 1 0 0 0 -3.5301 5.0443 2.0095 H 0 0 0 0 0 0 -1.6502 5.8809 1.4030 C 0 0 0 0 0 0 -3.9185 6.9116 1.0514 C 0 0 0 0 0 0 -3.9634 7.5101 -0.0196 O 0 0 0 0 0 0 -4.5275 7.3208 2.1756 N 0 0 0 0 0 0 -5.3216 8.4749 2.4201 C 0 0 0 0 0 0 -5.5550 9.5173 1.4880 C 0 0 0 0 0 0 -6.3584 10.6182 1.8445 C 0 0 0 0 0 0 -6.9318 10.6907 3.1276 C 0 0 0 0 0 0 -6.7008 9.6605 4.0590 C 0 0 0 0 0 0 -5.8985 8.5602 3.7037 C 0 0 0 0 0 0 -5.6766 7.5693 4.6008 F 0 0 0 0 0 0 -6.5807 11.6114 0.9533 F 0 0 0 0 0 0 -0.3477 0.9209 -0.1837 N 0 3 0 0 0 0 -0.4085 -0.2724 0.1017 O 0 0 0 0 0 0 0.6621 1.4722 -0.6109 O 0 5 0 0 0 0 -5.2085 3.1031 1.7188 H 0 0 0 0 0 0 -5.7106 2.5770 0.1094 H 0 0 0 0 0 0 -5.4049 1.3868 1.3722 H 0 0 0 0 0 0 -2.9806 0.1704 0.8047 H 0 0 0 0 0 0 -2.8625 5.1570 -0.9682 H 0 0 0 0 0 0 -4.4365 4.7120 -0.3746 H 0 0 0 0 0 0 -1.5069 6.5564 2.2470 H 0 0 0 0 0 0 -1.1009 4.9656 1.6230 H 0 0 0 0 0 0 -1.1858 6.3404 0.5292 H 0 0 0 0 0 0 -4.4145 6.7243 2.9821 H 0 0 0 0 0 0 -5.1316 9.5059 0.4959 H 0 0 0 0 0 0 -7.5460 11.5388 3.3924 H 0 0 0 0 0 0 -7.1366 9.7114 5.0456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 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 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02788363 > 8_R_11_7_10_9 > 11.7728 > 7.387e-05 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02788363-882 $$$$ ZINC02788484 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2399 0.5992 -0.0638 C 0 0 0 0 0 0 -0.6578 1.2524 1.2123 C 0 0 0 0 0 0 0.0371 1.4392 2.3742 C 0 0 0 0 0 0 -0.8837 2.1216 3.2203 C 0 0 0 0 0 0 -2.0533 2.3365 2.6304 N 0 0 0 0 0 0 -1.9154 1.8034 1.3983 N 0 0 0 0 0 0 -3.0330 1.8670 0.4699 C 0 0 0 0 0 0 -3.9987 0.6667 0.6142 C 0 0 1 0 0 0 -3.3953 -0.2415 0.6361 H 0 0 0 0 0 0 -4.8294 0.7236 1.9103 C 0 0 0 0 0 0 -4.9303 0.5688 -0.5998 C 0 0 0 0 0 0 -5.3453 1.5942 -1.1336 O 0 0 0 0 0 0 -5.2375 -0.6757 -1.0057 N 0 0 0 0 0 0 -6.0548 -1.0867 -2.0950 C 0 0 0 0 0 0 -6.5742 -2.3990 -2.0555 C 0 0 0 0 0 0 -7.3756 -2.8819 -3.1084 C 0 0 0 0 0 0 -7.6575 -2.0610 -4.2158 C 0 0 0 0 0 0 -7.1342 -0.7550 -4.2721 C 0 0 0 0 0 0 -6.3339 -0.2702 -3.2193 C 0 0 0 0 0 0 -7.3939 0.0352 -5.3410 F 0 0 0 0 0 0 -8.4265 -2.5327 -5.2256 F 0 0 0 0 0 0 -0.5503 2.5289 4.6018 N 0 3 0 0 0 0 0.5764 2.2678 5.0157 O 0 0 0 0 0 0 -1.4096 3.0988 5.2675 O 0 5 0 0 0 0 -0.9430 -0.1822 -0.3519 H 0 0 0 0 0 0 0.7451 0.1430 0.0356 H 0 0 0 0 0 0 -0.1904 1.3279 -0.8733 H 0 0 0 0 0 0 1.0498 1.1436 2.6034 H 0 0 0 0 0 0 -3.5676 2.8054 0.6297 H 0 0 0 0 0 0 -2.6345 1.9234 -0.5440 H 0 0 0 0 0 0 -5.3727 1.6667 1.9865 H 0 0 0 0 0 0 -5.5613 -0.0832 1.9585 H 0 0 0 0 0 0 -4.1952 0.6389 2.7926 H 0 0 0 0 0 0 -4.8958 -1.4133 -0.4110 H 0 0 0 0 0 0 -6.3719 -3.0465 -1.2146 H 0 0 0 0 0 0 -7.7773 -3.8836 -3.0712 H 0 0 0 0 0 0 -5.9413 0.7318 -3.3037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 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 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02788484 > 8_R_11_7_10_9 > 23.4774 > 0.00011977 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02788484-883 $$$$ ZINC02788717 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5729 1.4062 -0.4089 C 0 0 0 0 0 0 -0.2010 -0.0504 -0.1864 C 0 0 0 0 0 0 -0.0892 -0.5341 1.1348 C 0 0 0 0 0 0 0.2503 -1.8784 1.3745 C 0 0 0 0 0 0 0.4843 -2.7466 0.2946 C 0 0 0 0 0 0 0.3744 -2.2730 -1.0257 C 0 0 0 0 0 0 0.0217 -0.9243 -1.2806 C 0 0 0 0 0 0 -0.0729 -0.3903 -2.5970 N 0 0 0 0 0 0 -0.3382 -1.0253 -3.7514 C 0 0 0 0 0 0 -0.5571 -2.2304 -3.8462 O 0 0 0 0 0 0 -0.3595 -0.1454 -5.0069 C 0 0 2 0 0 0 0.3135 0.6935 -4.8252 H 0 0 0 0 0 0 -1.7770 0.4144 -5.2324 C 0 0 0 0 0 0 0.1797 -0.9202 -6.2329 C 0 0 0 0 0 0 0.5246 -0.0452 -7.3421 N 0 0 0 0 0 0 1.7460 0.5324 -7.6489 C 0 0 0 0 0 0 1.5656 1.2711 -8.7845 C 0 0 0 0 0 0 0.1903 1.0816 -9.1037 C 0 0 0 0 0 0 -0.4296 0.2925 -8.2347 N 0 0 0 0 0 0 -0.4532 1.7118 -10.2761 N 0 3 0 0 0 0 0.2468 2.4162 -10.9991 O 0 0 0 0 0 0 -1.6484 1.5087 -10.4674 O 0 5 0 0 0 0 2.9726 0.3202 -6.8241 C 0 0 0 0 0 0 0.8240 -4.0360 0.5279 F 0 0 0 0 0 0 0.2407 1.9383 -0.9021 H 0 0 0 0 0 0 -1.4689 1.4822 -1.0261 H 0 0 0 0 0 0 -0.7786 1.9125 0.5348 H 0 0 0 0 0 0 -0.2637 0.1217 1.9754 H 0 0 0 0 0 0 0.3361 -2.2483 2.3855 H 0 0 0 0 0 0 0.5741 -2.9661 -1.8287 H 0 0 0 0 0 0 -0.0158 0.6123 -2.6618 H 0 0 0 0 0 0 -2.1734 0.8884 -4.3340 H 0 0 0 0 0 0 -1.7870 1.1624 -6.0250 H 0 0 0 0 0 0 -2.4696 -0.3778 -5.5203 H 0 0 0 0 0 0 1.0639 -1.5006 -5.9659 H 0 0 0 0 0 0 -0.5581 -1.6477 -6.5767 H 0 0 0 0 0 0 2.2927 1.8613 -9.3216 H 0 0 0 0 0 0 3.2989 -0.7187 -6.8762 H 0 0 0 0 0 0 3.7928 0.9461 -7.1759 H 0 0 0 0 0 0 2.7883 0.5667 -5.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02788717 > 11_R_9_14_13_12 > 19.2851 > 6.12653e-05 > 1 > 11_R_9_14_13_12 > 11_R_9_14_13_12 > ZINC02788717-884 $$$$ ZINC02789422 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.9073 -4.6182 0.6246 C 0 0 0 0 0 0 5.9947 -4.7917 -0.2504 C 0 0 0 0 0 0 6.4753 -3.6992 -0.9963 C 0 0 0 0 0 0 5.8771 -2.4286 -0.8758 C 0 0 0 0 0 0 4.7783 -2.2474 0.0051 C 0 0 0 0 0 0 4.3039 -3.3522 0.7515 C 0 0 0 0 0 0 4.1210 -0.9093 0.1856 C 0 0 0 0 0 0 4.7805 0.0828 0.4826 O 0 0 0 0 0 0 2.7954 -0.9330 -0.0229 N 0 0 0 0 0 0 1.8584 0.1192 0.0976 C 0 0 0 0 0 0 2.0980 1.2626 0.7498 N 0 0 0 0 0 0 0.9981 2.1079 0.7357 N 0 0 0 0 0 0 -0.0470 1.5728 0.0944 C 0 0 0 0 0 0 0.2391 -0.0337 -0.5644 S 0 0 0 0 0 0 -1.3384 2.2997 -0.0905 C 0 0 0 0 0 0 -1.4128 3.0765 -1.4183 C 0 0 0 0 0 0 -0.3902 4.2101 -1.5553 C 0 0 0 0 0 0 -0.9620 5.1476 -2.6262 C 0 0 0 0 0 0 -2.4607 4.8247 -2.7311 C 0 0 0 0 0 0 -2.7500 3.7861 -1.6431 C 0 0 0 0 0 0 6.4942 -1.1489 -1.8633 Cl 0 0 0 0 0 0 4.5435 -5.4540 1.2059 H 0 0 0 0 0 0 6.4637 -5.7603 -0.3482 H 0 0 0 0 0 0 7.3087 -3.8336 -1.6706 H 0 0 0 0 0 0 3.4853 -3.2274 1.4463 H 0 0 0 0 0 0 2.4278 -1.8105 -0.3462 H 0 0 0 0 0 0 -2.1487 1.5724 -0.0405 H 0 0 0 0 0 0 -1.4801 2.9766 0.7531 H 0 0 0 0 0 0 -1.2595 2.3782 -2.2432 H 0 0 0 0 0 0 -0.3029 4.7493 -0.6103 H 0 0 0 0 0 0 0.6065 3.8463 -1.8103 H 0 0 0 0 0 0 -0.4743 4.9735 -3.5865 H 0 0 0 0 0 0 -0.7904 6.1920 -2.3621 H 0 0 0 0 0 0 -2.6762 4.4035 -3.7142 H 0 0 0 0 0 0 -3.0823 5.7137 -2.6165 H 0 0 0 0 0 0 -3.5491 3.0996 -1.9257 H 0 0 0 0 0 0 -3.0607 4.2957 -0.7294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02789422 > 20.9286 > 8.57012e-05 > 1 > ZINC02789422-885 $$$$ ZINC02794560 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.2779 4.3100 1.9639 C 0 0 0 0 0 0 4.9084 3.3061 0.9087 C 0 0 0 0 0 0 5.6478 2.8342 -0.2136 C 0 0 0 0 0 0 4.8454 1.9217 -0.8496 C 0 0 0 0 0 0 3.6722 1.8997 -0.1086 N 0 0 0 0 0 0 3.7156 2.7329 0.9570 N 0 0 0 0 0 0 2.4551 1.1328 -0.3197 C 0 0 0 0 0 0 1.2710 2.0192 -0.7621 C 0 0 1 0 0 0 1.1125 2.7764 0.0075 H 0 0 0 0 0 0 1.5422 2.7517 -2.0910 C 0 0 0 0 0 0 0.0010 1.1708 -0.8743 C 0 0 0 0 0 0 -0.0205 0.2284 -1.6626 O 0 0 0 0 0 0 -1.0225 1.5291 -0.0832 N 0 0 0 0 0 0 -2.3190 0.9647 0.0538 C 0 0 0 0 0 0 -2.7914 -0.1677 -0.6553 C 0 0 0 0 0 0 -4.1004 -0.6413 -0.4368 C 0 0 0 0 0 0 -4.9435 0.0062 0.4849 C 0 0 0 0 0 0 -4.4796 1.1301 1.1916 C 0 0 0 0 0 0 -3.1730 1.6050 0.9752 C 0 0 0 0 0 0 -2.7264 2.6885 1.6565 F 0 0 0 0 0 0 -6.1997 -0.4524 0.6912 F 0 0 0 0 0 0 5.0306 1.0684 -2.0691 C 0 0 0 0 0 0 7.0041 3.2612 -0.6009 N 0 3 0 0 0 0 7.4127 2.9650 -1.7177 O 0 0 0 0 0 0 7.6592 3.9042 0.2115 O 0 5 0 0 0 0 6.1178 3.9555 2.5612 H 0 0 0 0 0 0 5.5665 5.2604 1.5151 H 0 0 0 0 0 0 4.4477 4.5043 2.6436 H 0 0 0 0 0 0 2.2154 0.6197 0.6133 H 0 0 0 0 0 0 2.6370 0.3496 -1.0552 H 0 0 0 0 0 0 1.7915 2.0489 -2.8870 H 0 0 0 0 0 0 0.6690 3.3192 -2.4150 H 0 0 0 0 0 0 2.3685 3.4561 -1.9943 H 0 0 0 0 0 0 -0.8583 2.3283 0.5124 H 0 0 0 0 0 0 -2.1768 -0.6927 -1.3699 H 0 0 0 0 0 0 -4.4609 -1.5044 -0.9773 H 0 0 0 0 0 0 -5.1256 1.6273 1.8990 H 0 0 0 0 0 0 4.4172 1.4353 -2.8920 H 0 0 0 0 0 0 6.0647 1.0471 -2.4071 H 0 0 0 0 0 0 4.7477 0.0351 -1.8701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 22 1 0 0 0 5 6 1 0 0 0 5 7 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 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02794560 > 8_R_11_7_10_9 > -13.5829 > 0.000126402 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02794560-886 $$$$ ZINC02794621 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.4022 6.2237 0.9012 C 0 0 0 0 0 0 4.4569 5.1011 -0.1292 C 0 0 0 0 0 0 5.3576 5.1120 -0.9661 O 0 0 0 0 0 0 3.4063 4.0437 -0.0630 C 0 0 0 0 0 0 3.4429 2.9771 -0.9885 C 0 0 0 0 0 0 2.4692 1.9600 -0.9572 C 0 0 0 0 0 0 1.4374 1.9884 0.0104 C 0 0 0 0 0 0 1.3916 3.0589 0.9277 C 0 0 0 0 0 0 2.3668 4.0752 0.8962 C 0 0 0 0 0 0 0.4087 1.0114 0.0935 N 0 0 0 0 0 0 0.3676 -0.2290 -0.4216 C 0 0 0 0 0 0 1.3032 -0.7905 -0.9874 O 0 0 0 0 0 0 -0.9097 -0.9720 -0.1535 C 0 0 0 0 0 0 -2.1571 -0.3112 -0.1665 C 0 0 0 0 0 0 -3.3424 -1.0296 0.0759 C 0 0 0 0 0 0 -3.3066 -2.4245 0.3255 C 0 0 0 0 0 0 -2.0620 -3.0956 0.3187 C 0 0 0 0 0 0 -0.8734 -2.3632 0.0749 C 0 0 0 0 0 0 -2.0834 -4.4546 0.5579 O 0 0 0 0 0 0 -0.8607 -5.1732 0.4913 C 0 0 0 0 0 0 -4.4237 -3.1963 0.5749 O 0 0 0 0 0 0 -5.6667 -2.6509 0.6183 C 0 0 0 0 0 0 -5.7690 -1.7157 1.5960 F 0 0 0 0 0 0 -6.0117 -2.0938 -0.5696 F 0 0 0 0 0 0 3.4721 6.7826 0.8048 H 0 0 0 0 0 0 4.4740 5.8174 1.9095 H 0 0 0 0 0 0 5.2336 6.9115 0.7484 H 0 0 0 0 0 0 4.2245 2.9335 -1.7349 H 0 0 0 0 0 0 2.5336 1.1714 -1.6926 H 0 0 0 0 0 0 0.6101 3.1088 1.6722 H 0 0 0 0 0 0 2.2987 4.8737 1.6199 H 0 0 0 0 0 0 -0.3951 1.2581 0.6462 H 0 0 0 0 0 0 -2.2220 0.7467 -0.3766 H 0 0 0 0 0 0 -4.2753 -0.4871 0.0586 H 0 0 0 0 0 0 0.0903 -2.8504 0.0601 H 0 0 0 0 0 0 -0.3990 -5.0863 -0.4933 H 0 0 0 0 0 0 -0.1571 -4.8350 1.2531 H 0 0 0 0 0 0 -1.0557 -6.2305 0.6705 H 0 0 0 0 0 0 -6.3857 -3.4392 0.8363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 M END > ZINC02794621 > 12.4264 > 9.04204e-05 > 1 > ZINC02794621-887 $$$$ ZINC02794702 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.7435 -2.0002 -3.9595 C 0 0 0 0 0 0 0.5787 -0.5578 -3.5885 C 0 0 0 0 0 0 0.9001 0.6060 -4.3330 C 0 0 0 0 0 0 0.5603 1.6743 -3.5586 C 0 0 0 0 0 0 0.0551 1.1261 -2.3901 N 0 0 0 0 0 0 0.0672 -0.2307 -2.4111 N 0 0 0 0 0 0 -0.4625 1.7938 -1.2086 C 0 0 0 0 0 0 0.4555 1.6135 0.0191 C 0 0 1 0 0 0 0.5612 0.5434 0.2043 H 0 0 0 0 0 0 1.8673 2.1909 -0.2043 C 0 0 0 0 0 0 -0.1925 2.2557 1.2491 C 0 0 0 0 0 0 -0.4172 3.4643 1.2425 O 0 0 0 0 0 0 -0.4630 1.4289 2.2740 N 0 0 0 0 0 0 -1.0520 1.7100 3.5375 C 0 0 0 0 0 0 -0.9361 0.7179 4.5350 C 0 0 0 0 0 0 -1.5035 0.9133 5.8085 C 0 0 0 0 0 0 -2.1988 2.1010 6.0961 C 0 0 0 0 0 0 -2.3301 3.0936 5.1067 C 0 0 0 0 0 0 -1.7633 2.8992 3.8323 C 0 0 0 0 0 0 -2.7432 2.2784 7.3325 O 0 0 0 0 0 0 0.6684 3.1422 -3.8078 C 0 0 0 0 0 0 1.7079 0.6698 -6.1836 Br 0 0 0 0 0 0 -0.2058 -2.5313 -3.8926 H 0 0 0 0 0 0 1.1124 -2.1052 -4.9796 H 0 0 0 0 0 0 1.4526 -2.4945 -3.2960 H 0 0 0 0 0 0 -1.4553 1.3902 -1.0024 H 0 0 0 0 0 0 -0.6053 2.8528 -1.4263 H 0 0 0 0 0 0 2.4760 2.1062 0.6966 H 0 0 0 0 0 0 2.3911 1.6621 -1.0007 H 0 0 0 0 0 0 1.8250 3.2470 -0.4739 H 0 0 0 0 0 0 -0.1693 0.4753 2.1359 H 0 0 0 0 0 0 -0.4064 -0.2023 4.3382 H 0 0 0 0 0 0 -1.4055 0.1506 6.5672 H 0 0 0 0 0 0 -2.8653 4.0094 5.3089 H 0 0 0 0 0 0 -1.8954 3.6775 3.0966 H 0 0 0 0 0 0 -3.1809 3.1086 7.4391 H 0 0 0 0 0 0 1.2516 3.6272 -3.0252 H 0 0 0 0 0 0 1.1584 3.3397 -4.7612 H 0 0 0 0 0 0 -0.3184 3.6038 -3.8362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02794702 > 8_R_11_7_10_9 > -15.4813 > 0.000137653 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02794702-888 $$$$ ZINC02794703 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.6761 3.5639 0.9508 C 0 0 0 0 0 0 5.5640 2.9331 0.1695 C 0 0 0 0 0 0 5.3201 2.9500 -1.2275 C 0 0 0 0 0 0 4.1838 2.2276 -1.4359 C 0 0 0 0 0 0 3.7836 1.8093 -0.1769 N 0 0 0 0 0 0 4.6257 2.2396 0.7955 N 0 0 0 0 0 0 2.6278 1.0085 0.1923 C 0 0 0 0 0 0 1.3782 1.8689 0.4937 C 0 0 2 0 0 0 1.2598 2.5788 -0.3256 H 0 0 0 0 0 0 1.5091 2.6693 1.8029 C 0 0 0 0 0 0 0.1182 0.9962 0.5387 C 0 0 0 0 0 0 0.1680 -0.1117 1.0675 O 0 0 0 0 0 0 -0.9763 1.5165 -0.0445 N 0 0 0 0 0 0 -2.2805 0.9657 -0.1798 C 0 0 0 0 0 0 -3.1433 1.5785 -1.1140 C 0 0 0 0 0 0 -4.4550 1.1013 -1.2970 C 0 0 0 0 0 0 -4.9204 0.0101 -0.5423 C 0 0 0 0 0 0 -4.0734 -0.6025 0.4004 C 0 0 0 0 0 0 -2.7611 -0.1259 0.5846 C 0 0 0 0 0 0 -6.1919 -0.4424 -0.7293 O 0 0 0 0 0 0 3.4467 1.8957 -2.6909 C 0 0 0 0 0 0 6.4383 3.8663 -2.6388 Br 0 0 0 0 0 0 7.2588 2.8084 1.4774 H 0 0 0 0 0 0 7.3545 4.1135 0.2985 H 0 0 0 0 0 0 6.2856 4.2621 1.6907 H 0 0 0 0 0 0 2.8875 0.3989 1.0600 H 0 0 0 0 0 0 2.4263 0.3038 -0.6157 H 0 0 0 0 0 0 0.5921 3.2103 2.0385 H 0 0 0 0 0 0 1.7304 2.0111 2.6443 H 0 0 0 0 0 0 2.3128 3.4030 1.7400 H 0 0 0 0 0 0 -0.8438 2.4200 -0.4683 H 0 0 0 0 0 0 -2.8095 2.4178 -1.7057 H 0 0 0 0 0 0 -5.1070 1.5729 -2.0178 H 0 0 0 0 0 0 -4.4164 -1.4376 0.9928 H 0 0 0 0 0 0 -2.1462 -0.6126 1.3262 H 0 0 0 0 0 0 -6.4156 -1.1820 -0.1858 H 0 0 0 0 0 0 2.4016 2.1953 -2.6209 H 0 0 0 0 0 0 3.8860 2.4093 -3.5462 H 0 0 0 0 0 0 3.4845 0.8246 -2.8887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02794703 > 8_S_11_7_10_9 > -12.5006 > 0.000136978 > 1 > 8_S_11_7_10_9 > 8_S_11_7_10_9 > ZINC02794703-889 $$$$ ZINC02795155 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8688 1.6164 1.4590 C 0 0 0 0 0 0 0.0553 1.3756 0.2623 C 0 0 0 0 0 0 0.1113 -0.0141 -0.0064 O 0 0 0 0 0 0 0.8691 -0.4610 -1.0233 C 0 0 0 0 0 0 1.5344 0.2749 -1.7552 O 0 0 0 0 0 0 0.8390 -1.9224 -1.1938 C 0 0 0 0 0 0 1.5349 -2.5868 -2.1639 C 0 0 0 0 0 0 1.1989 -3.9511 -1.9359 C 0 0 0 0 0 0 0.3649 -4.1065 -0.9090 N 0 0 0 0 0 0 0.1365 -2.8565 -0.4434 N 0 0 0 0 0 0 -0.7506 -2.6975 0.6951 C 0 0 0 0 0 0 1.7601 -5.0452 -2.7978 C 0 0 0 0 0 0 2.5279 -4.8036 -3.7292 O 0 0 0 0 0 0 1.3271 -6.2562 -2.4258 N 0 0 0 0 0 0 1.5978 -7.5490 -2.9507 C 0 0 0 0 0 0 2.4501 -7.7898 -4.0571 C 0 0 0 0 0 0 2.6662 -9.1037 -4.5164 C 0 0 0 0 0 0 2.0366 -10.1889 -3.8792 C 0 0 0 0 0 0 1.1889 -9.9578 -2.7799 C 0 0 0 0 0 0 0.9695 -8.6461 -2.3169 C 0 0 0 0 0 0 -0.0783 -8.3986 -0.9636 Cl 0 0 0 0 0 0 -1.8778 1.2579 1.2540 H 0 0 0 0 0 0 -0.5022 1.1019 2.3476 H 0 0 0 0 0 0 -0.9327 2.6796 1.6910 H 0 0 0 0 0 0 1.0564 1.7530 0.4769 H 0 0 0 0 0 0 -0.3162 1.9086 -0.6143 H 0 0 0 0 0 0 2.1838 -2.1699 -2.9207 H 0 0 0 0 0 0 -1.5997 -2.0731 0.4170 H 0 0 0 0 0 0 -1.1250 -3.6666 1.0278 H 0 0 0 0 0 0 -0.2123 -2.2304 1.5199 H 0 0 0 0 0 0 0.7004 -6.2100 -1.6310 H 0 0 0 0 0 0 2.9521 -6.9865 -4.5741 H 0 0 0 0 0 0 3.3181 -9.2763 -5.3610 H 0 0 0 0 0 0 2.2034 -11.1963 -4.2326 H 0 0 0 0 0 0 0.7036 -10.7878 -2.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC02795155 > 12.2164 > 8.43589e-05 > 1 > ZINC02795155-890 $$$$ ZINC02795291 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.2446 4.4876 1.8590 C 0 0 0 0 0 0 4.8843 3.3788 0.9179 C 0 0 0 0 0 0 5.6739 2.7511 -0.0794 C 0 0 0 0 0 0 4.8890 1.8021 -0.6622 C 0 0 0 0 0 0 3.6705 1.8900 -0.0075 N 0 0 0 0 0 0 3.6712 2.8483 0.9531 N 0 0 0 0 0 0 2.4576 1.1175 -0.2133 C 0 0 0 0 0 0 1.3198 1.9560 -0.8344 C 0 0 1 0 0 0 1.1040 2.7827 -0.1554 H 0 0 0 0 0 0 1.7004 2.5599 -2.2008 C 0 0 0 0 0 0 0.0583 1.0980 -0.9685 C 0 0 0 0 0 0 0.0945 0.0881 -1.6693 O 0 0 0 0 0 0 -1.0198 1.5242 -0.2938 N 0 0 0 0 0 0 -2.3255 0.9804 -0.1981 C 0 0 0 0 0 0 -2.7678 -0.1935 -0.8539 C 0 0 0 0 0 0 -4.0929 -0.6395 -0.6829 C 0 0 0 0 0 0 -4.9815 0.0794 0.1393 C 0 0 0 0 0 0 -4.5464 1.2478 0.7931 C 0 0 0 0 0 0 -3.2214 1.6963 0.6237 C 0 0 0 0 0 0 -2.7915 2.8311 1.2552 O 0 0 0 0 0 0 5.1708 0.8361 -1.7650 C 0 0 0 0 0 0 7.5915 3.1810 -0.5484 Br 0 0 0 0 0 0 5.1172 4.1761 2.8955 H 0 0 0 0 0 0 6.2822 4.7943 1.7283 H 0 0 0 0 0 0 4.6150 5.3610 1.6909 H 0 0 0 0 0 0 2.1463 0.7154 0.7523 H 0 0 0 0 0 0 2.6832 0.2552 -0.8416 H 0 0 0 0 0 0 2.5223 3.2697 -2.1063 H 0 0 0 0 0 0 2.0039 1.7850 -2.9056 H 0 0 0 0 0 0 0.8592 3.0951 -2.6429 H 0 0 0 0 0 0 -0.9169 2.3695 0.2505 H 0 0 0 0 0 0 -2.1141 -0.7683 -1.4915 H 0 0 0 0 0 0 -4.4253 -1.5363 -1.1858 H 0 0 0 0 0 0 -5.9970 -0.2665 0.2676 H 0 0 0 0 0 0 -5.2380 1.7900 1.4205 H 0 0 0 0 0 0 -3.4600 3.2329 1.7888 H 0 0 0 0 0 0 4.4519 0.9518 -2.5759 H 0 0 0 0 0 0 6.1675 0.9952 -2.1762 H 0 0 0 0 0 0 5.1172 -0.1906 -1.4033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02795291 > 8_R_11_7_10_9 > -24.5209 > 9.79321e-05 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02795291-891 $$$$ ZINC02795292 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9980 -1.0777 -0.0024 C 0 0 0 0 0 0 0.1814 -0.1557 0.0585 C 0 0 0 0 0 0 1.5558 -0.4588 0.2344 C 0 0 0 0 0 0 2.2244 0.7282 0.2168 C 0 0 0 0 0 0 1.2461 1.6930 0.0374 N 0 0 0 0 0 0 0.0062 1.1513 -0.0598 N 0 0 0 0 0 0 1.3961 3.1363 -0.0503 C 0 0 0 0 0 0 1.3553 3.8226 1.3341 C 0 0 2 0 0 0 2.0392 3.2876 1.9939 H 0 0 0 0 0 0 -0.0448 3.7855 1.9742 C 0 0 0 0 0 0 1.8450 5.2708 1.2243 C 0 0 0 0 0 0 1.3892 5.9970 0.3440 O 0 0 0 0 0 0 2.7725 5.6448 2.1188 N 0 0 0 0 0 0 3.4421 6.8815 2.2944 C 0 0 0 0 0 0 3.2198 8.0450 1.5195 C 0 0 0 0 0 0 3.9469 9.2206 1.7898 C 0 0 0 0 0 0 4.8954 9.2433 2.8301 C 0 0 0 0 0 0 5.1192 8.0887 3.6041 C 0 0 0 0 0 0 4.3934 6.9112 3.3357 C 0 0 0 0 0 0 4.6053 5.7847 4.0832 O 0 0 0 0 0 0 3.6783 1.0397 0.3505 C 0 0 0 0 0 0 2.3686 -2.2939 0.4664 Br 0 0 0 0 0 0 -1.5037 -0.9996 -0.9646 H 0 0 0 0 0 0 -0.6949 -2.1159 0.1319 H 0 0 0 0 0 0 -1.7211 -0.8376 0.7768 H 0 0 0 0 0 0 2.3353 3.3526 -0.5612 H 0 0 0 0 0 0 0.6086 3.5329 -0.6940 H 0 0 0 0 0 0 -0.7902 4.2314 1.3141 H 0 0 0 0 0 0 -0.3587 2.7625 2.1813 H 0 0 0 0 0 0 -0.0684 4.3322 2.9174 H 0 0 0 0 0 0 3.0632 4.9566 2.7984 H 0 0 0 0 0 0 2.4990 8.0638 0.7166 H 0 0 0 0 0 0 3.7730 10.1063 1.1956 H 0 0 0 0 0 0 5.4504 10.1478 3.0339 H 0 0 0 0 0 0 5.8493 8.1203 4.3990 H 0 0 0 0 0 0 5.2445 5.9146 4.7674 H 0 0 0 0 0 0 4.0652 1.4797 -0.5684 H 0 0 0 0 0 0 3.8543 1.7395 1.1668 H 0 0 0 0 0 0 4.2515 0.1354 0.5553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02795292 > 8_S_11_7_10_9 > -22.074 > 9.69686e-05 > 1 > 8_S_11_7_10_9 > 8_S_11_7_10_9 > ZINC02795292-892 $$$$ ZINC02795454 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3723 -2.7699 1.6348 C 0 0 0 0 0 0 0.7057 -1.8673 0.6354 C 0 0 0 0 0 0 -0.0701 -2.1822 -0.5170 C 0 0 0 0 0 0 -0.4404 -0.9846 -1.0733 C 0 0 0 0 0 0 0.1348 -0.0193 -0.2590 N 0 0 0 0 0 0 0.8222 -0.5556 0.7763 N 0 0 0 0 0 0 0.0974 1.4300 -0.3692 C 0 0 0 0 0 0 1.4691 2.0256 -0.7521 C 0 0 1 0 0 0 2.1912 1.7207 0.0069 H 0 0 0 0 0 0 1.9782 1.5150 -2.1146 C 0 0 0 0 0 0 1.3874 3.5548 -0.7550 C 0 0 0 0 0 0 0.6113 4.1100 -1.5298 O 0 0 0 0 0 0 2.2016 4.1931 0.1036 N 0 0 0 0 0 0 2.3585 5.5891 0.3356 C 0 0 0 0 0 0 1.4095 6.5652 -0.0580 C 0 0 0 0 0 0 1.6307 7.9280 0.2229 C 0 0 0 0 0 0 2.7950 8.3300 0.9042 C 0 0 0 0 0 0 3.7367 7.3671 1.3082 C 0 0 0 0 0 0 3.5171 6.0046 1.0284 C 0 0 0 0 0 0 4.8548 7.7492 1.9684 F 0 0 0 0 0 0 -1.2601 -0.6224 -2.2760 C 0 0 0 0 0 0 -0.3935 -3.5359 -1.0018 N 0 3 0 0 0 0 -0.8508 -3.6575 -2.1322 O 0 0 0 0 0 0 -0.1793 -4.4821 -0.2524 O 0 5 0 0 0 0 0.6341 -3.3514 2.1870 H 0 0 0 0 0 0 2.0455 -3.4703 1.1406 H 0 0 0 0 0 0 1.9580 -2.2048 2.3604 H 0 0 0 0 0 0 -0.6587 1.7244 -1.0967 H 0 0 0 0 0 0 -0.2351 1.8314 0.5897 H 0 0 0 0 0 0 2.9146 1.9994 -2.3938 H 0 0 0 0 0 0 2.1627 0.4409 -2.0923 H 0 0 0 0 0 0 1.2560 1.7150 -2.9072 H 0 0 0 0 0 0 2.8175 3.5915 0.6272 H 0 0 0 0 0 0 0.4987 6.2947 -0.5715 H 0 0 0 0 0 0 0.9028 8.6648 -0.0841 H 0 0 0 0 0 0 2.9676 9.3739 1.1213 H 0 0 0 0 0 0 4.2566 5.2868 1.3499 H 0 0 0 0 0 0 -0.6265 -0.2196 -3.0662 H 0 0 0 0 0 0 -1.7995 -1.4753 -2.6828 H 0 0 0 0 0 0 -2.0092 0.1287 -2.0266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 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 21 1 0 0 0 5 6 1 0 0 0 5 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 10 1 0 0 0 8 11 1 0 0 0 10 30 1 0 0 0 10 31 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 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02795454 > 8_R_11_7_10_9 > 1.34318 > 0.000150862 > 1 > 8_R_11_7_10_9 > 8_R_11_7_10_9 > ZINC02795454-893 $$$$ ZINC02795457 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.5636 2.2720 2.1750 C 0 0 0 0 0 0 1.3049 1.9225 0.6960 C 0 0 1 0 0 0 1.1200 2.8554 0.1613 H 0 0 0 0 0 0 2.5102 1.2229 0.0312 C 0 0 0 0 0 0 3.7111 2.0361 0.0545 N 0 0 0 0 0 0 4.9086 1.7800 0.6942 C 0 0 0 0 0 0 5.7103 2.8396 0.3987 C 0 0 0 0 0 0 4.9474 3.7025 -0.4292 C 0 0 0 0 0 0 3.7346 3.2053 -0.6348 N 0 0 0 0 0 0 7.6119 3.1222 1.0175 Br 0 0 0 0 0 0 0.0602 1.0394 0.5694 C 0 0 0 0 0 0 0.0674 -0.0805 1.0754 O 0 0 0 0 0 0 -0.9843 1.5739 -0.0857 N 0 0 0 0 0 0 -2.2497 0.9927 -0.3664 C 0 0 0 0 0 0 -3.3336 1.8681 -0.5826 C 0 0 0 0 0 0 -4.6093 1.3594 -0.8867 C 0 0 0 0 0 0 -4.8111 -0.0299 -0.9888 C 0 0 0 0 0 0 -3.7328 -0.9247 -0.7911 C 0 0 0 0 0 0 -2.4548 -0.4027 -0.4859 C 0 0 0 0 0 0 -3.9028 -2.4009 -0.9120 C 0 0 0 0 0 0 -2.9722 -3.2023 -0.8537 O 0 0 0 0 0 0 -5.3149 -2.9382 -1.1180 C 0 0 0 0 0 0 2.3651 3.0039 2.2759 H 0 0 0 0 0 0 0.6748 2.6976 2.6423 H 0 0 0 0 0 0 1.8433 1.3867 2.7476 H 0 0 0 0 0 0 2.7218 0.2746 0.5287 H 0 0 0 0 0 0 2.2851 0.9817 -1.0090 H 0 0 0 0 0 0 5.0803 0.8949 1.2883 H 0 0 0 0 0 0 5.2256 4.6462 -0.8754 H 0 0 0 0 0 0 -0.8706 2.5345 -0.3658 H 0 0 0 0 0 0 -3.1993 2.9375 -0.5085 H 0 0 0 0 0 0 -5.4357 2.0376 -1.0436 H 0 0 0 0 0 0 -5.8013 -0.3891 -1.2277 H 0 0 0 0 0 0 -1.6320 -1.0912 -0.3506 H 0 0 0 0 0 0 -5.9715 -2.5971 -0.3183 H 0 0 0 0 0 0 -5.7119 -2.6041 -2.0758 H 0 0 0 0 0 0 -5.3041 -4.0280 -1.1117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02795457 > 2_S_11_4_1_3 > 3.21172 > 0.000112804 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02795457-894 $$$$ ZINC02795613 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.3998 0.5046 -1.0955 C 0 0 0 0 0 0 -1.0174 1.1715 -1.2388 C 0 0 1 0 0 0 -1.1790 2.2368 -1.4102 H 0 0 0 0 0 0 -0.1504 1.0192 0.0298 C 0 0 0 0 0 0 -0.7645 1.6166 1.2001 N 0 0 0 0 0 0 -1.1977 0.9938 2.3548 C 0 0 0 0 0 0 -1.6851 1.9911 3.1426 C 0 0 0 0 0 0 -1.5148 3.1973 2.4159 C 0 0 0 0 0 0 -0.9527 2.9604 1.2375 N 0 0 0 0 0 0 -2.4897 1.7887 4.9839 Br 0 0 0 0 0 0 -0.2734 0.5962 -2.4477 C 0 0 0 0 0 0 0.0462 -0.5906 -2.4411 O 0 0 0 0 0 0 -0.0307 1.4526 -3.4552 N 0 0 0 0 0 0 0.6311 1.2317 -4.6944 C 0 0 0 0 0 0 0.4658 2.2105 -5.6965 C 0 0 0 0 0 0 1.0997 2.0756 -6.9469 C 0 0 0 0 0 0 1.9220 0.9549 -7.2168 C 0 0 0 0 0 0 2.0935 -0.0150 -6.2111 C 0 0 0 0 0 0 1.4608 0.1169 -4.9604 C 0 0 0 0 0 0 2.5796 0.7422 -8.4082 O 0 0 0 0 0 0 2.4158 1.6985 -9.4449 C 0 0 0 0 0 0 -2.9966 0.9897 -0.3230 H 0 0 0 0 0 0 -2.9653 0.5624 -2.0263 H 0 0 0 0 0 0 -2.3053 -0.5502 -0.8340 H 0 0 0 0 0 0 0.0407 -0.0354 0.2362 H 0 0 0 0 0 0 0.8249 1.4866 -0.1162 H 0 0 0 0 0 0 -1.1267 -0.0724 2.5101 H 0 0 0 0 0 0 -1.7725 4.2082 2.6964 H 0 0 0 0 0 0 -0.4081 2.3771 -3.3243 H 0 0 0 0 0 0 -0.1554 3.0760 -5.5196 H 0 0 0 0 0 0 0.9392 2.8476 -7.6832 H 0 0 0 0 0 0 2.7218 -0.8726 -6.4013 H 0 0 0 0 0 0 1.6361 -0.6500 -4.2215 H 0 0 0 0 0 0 1.3717 1.7810 -9.7499 H 0 0 0 0 0 0 2.7841 2.6800 -9.1434 H 0 0 0 0 0 0 2.9897 1.3852 -10.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC02795613 > 2_S_11_4_1_3 > 1.05456 > 0.000122985 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02795613-895 $$$$ ZINC02796205 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5499 3.5563 0.2322 C 0 0 0 0 0 0 1.1673 2.9454 0.0730 C 0 0 0 0 0 0 0.0672 3.7962 -0.1640 C 0 0 0 0 0 0 -1.2341 3.2830 -0.3182 C 0 0 0 0 0 0 -1.4265 1.8840 -0.2367 C 0 0 0 0 0 0 -0.3357 1.0265 -0.0017 C 0 0 0 0 0 0 0.9701 1.5461 0.1653 C 0 0 0 0 0 0 2.1110 0.7243 0.3853 N 0 0 0 0 0 0 2.1872 -0.5469 0.8151 C 0 0 0 0 0 0 1.2226 -1.2493 1.1107 O 0 0 0 0 0 0 3.5980 -1.1275 0.9490 C 0 0 1 0 0 0 4.3120 -0.3758 0.6088 H 0 0 0 0 0 0 3.9107 -1.4362 2.4265 C 0 0 0 0 0 0 3.7422 -2.3670 0.0397 C 0 0 0 0 0 0 5.0831 -2.9195 0.0586 N 0 0 0 0 0 0 5.4952 -4.1582 0.5108 C 0 0 0 0 0 0 6.8397 -4.1909 0.3014 C 0 0 0 0 0 0 7.1855 -2.9470 -0.2862 C 0 0 0 0 0 0 6.1115 -2.1816 -0.4319 N 0 0 0 0 0 0 8.0914 -5.7137 0.7406 Br 0 0 0 0 0 0 -2.2417 4.1945 -0.5451 O 0 0 0 0 0 0 -3.5671 3.7047 -0.6868 C 0 0 0 0 0 0 3.2141 3.2113 -0.5605 H 0 0 0 0 0 0 2.5110 4.6450 0.1833 H 0 0 0 0 0 0 2.9798 3.2839 1.1966 H 0 0 0 0 0 0 0.2121 4.8645 -0.2303 H 0 0 0 0 0 0 -2.4018 1.4382 -0.3538 H 0 0 0 0 0 0 -0.5298 -0.0343 0.0381 H 0 0 0 0 0 0 2.9973 1.1801 0.2451 H 0 0 0 0 0 0 3.7326 -0.5654 3.0586 H 0 0 0 0 0 0 3.2858 -2.2476 2.8022 H 0 0 0 0 0 0 4.9530 -1.7259 2.5599 H 0 0 0 0 0 0 3.0399 -3.1455 0.3429 H 0 0 0 0 0 0 3.4953 -2.1136 -0.9927 H 0 0 0 0 0 0 4.8176 -4.8857 0.9323 H 0 0 0 0 0 0 8.1526 -2.5846 -0.6033 H 0 0 0 0 0 0 -4.2448 4.5427 -0.8493 H 0 0 0 0 0 0 -3.6557 3.0380 -1.5456 H 0 0 0 0 0 0 -3.8978 3.1831 0.2123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 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 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02796205 > 11_S_9_14_13_12 > -1.62444 > 7.40372e-05 > 1 > 11_S_9_14_13_12 > 11_S_9_14_13_12 > ZINC02796205-896 $$$$ ZINC02796206 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.0525 6.4406 4.3713 C 0 0 0 0 0 0 5.3475 7.3411 3.1831 C 0 0 0 0 0 0 6.1676 8.4736 3.3701 C 0 0 0 0 0 0 6.4753 9.3380 2.3028 C 0 0 0 0 0 0 5.9396 9.0562 1.0242 C 0 0 0 0 0 0 5.1188 7.9302 0.8274 C 0 0 0 0 0 0 4.8221 7.0556 1.8995 C 0 0 0 0 0 0 3.9783 5.9188 1.7581 N 0 0 0 0 0 0 3.6621 5.2203 0.6539 C 0 0 0 0 0 0 4.0833 5.4674 -0.4736 O 0 0 0 0 0 0 2.7080 4.0381 0.8624 C 0 0 2 0 0 0 2.1515 4.2216 1.7823 H 0 0 0 0 0 0 3.5157 2.7389 1.0420 C 0 0 0 0 0 0 1.6853 3.9526 -0.2949 C 0 0 0 0 0 0 0.5917 3.0400 -0.0124 N 0 0 0 0 0 0 -0.6205 3.3205 0.5885 C 0 0 0 0 0 0 -1.2916 2.1368 0.6251 C 0 0 0 0 0 0 -0.4398 1.1736 0.0268 C 0 0 0 0 0 0 0.7009 1.7317 -0.3553 N 0 0 0 0 0 0 -3.1366 1.8216 1.3836 Br 0 0 0 0 0 0 7.2853 10.4155 2.5861 O 0 0 0 0 0 0 7.6359 11.2868 1.5210 C 0 0 0 0 0 0 5.3621 5.4163 4.1610 H 0 0 0 0 0 0 5.5880 6.7710 5.2619 H 0 0 0 0 0 0 3.9871 6.4475 4.6016 H 0 0 0 0 0 0 6.5757 8.6928 4.3459 H 0 0 0 0 0 0 6.1393 9.6893 0.1738 H 0 0 0 0 0 0 4.7209 7.7621 -0.1618 H 0 0 0 0 0 0 3.6262 5.5400 2.6209 H 0 0 0 0 0 0 4.0091 2.4530 0.1118 H 0 0 0 0 0 0 4.2872 2.8453 1.8053 H 0 0 0 0 0 0 2.8741 1.9102 1.3413 H 0 0 0 0 0 0 2.1772 3.6354 -1.2166 H 0 0 0 0 0 0 1.2597 4.9357 -0.5031 H 0 0 0 0 0 0 -0.8936 4.3079 0.9287 H 0 0 0 0 0 0 -0.6049 0.1186 -0.1366 H 0 0 0 0 0 0 6.7551 11.7671 1.0927 H 0 0 0 0 0 0 8.2883 12.0735 1.8997 H 0 0 0 0 0 0 8.1784 10.7586 0.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 21 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 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC02796206 > 11_R_9_14_13_12 > 1.33895 > 0.000124291 > 1 > 11_R_9_14_13_12 > 11_R_9_14_13_12 > ZINC02796206-897 $$$$ ZINC02796351 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.6166 3.5635 2.1530 C 0 0 0 0 0 0 1.3868 2.6572 2.0325 C 0 0 0 0 0 0 0.9258 2.4853 0.5766 C 0 0 0 0 0 0 -0.2232 1.5923 0.4883 N 0 0 0 0 0 0 -1.5034 1.9662 0.6202 C 0 0 0 0 0 0 -1.8208 3.1427 0.8077 O 0 0 0 0 0 0 -2.5477 0.9098 0.4731 C 0 0 0 0 0 0 -3.8795 1.1387 0.2514 C 0 0 0 0 0 0 -4.4686 -0.1552 0.1705 C 0 0 0 0 0 0 -3.5585 -1.1072 0.3424 N 0 0 0 0 0 0 -2.3792 -0.4685 0.5375 N 0 0 0 0 0 0 -1.1992 -1.2796 0.7817 C 0 0 0 0 0 0 -4.5159 2.4043 0.1306 N 0 0 0 0 0 0 -5.8144 2.6482 -0.0985 C 0 0 0 0 0 0 -6.6627 1.7732 -0.2572 O 0 0 0 0 0 0 -6.1678 4.1078 -0.1456 C 0 0 0 0 0 0 -5.7253 4.9562 0.8979 C 0 0 0 0 0 0 -6.0536 6.3254 0.9021 C 0 0 0 0 0 0 -6.8328 6.8622 -0.1381 C 0 0 0 0 0 0 -7.2795 6.0285 -1.1801 C 0 0 0 0 0 0 -6.9543 4.6568 -1.1934 C 0 0 0 0 0 0 -7.5066 3.7143 -2.5359 Cl 0 0 0 0 0 0 3.4652 3.1571 1.6019 H 0 0 0 0 0 0 2.4104 4.5614 1.7643 H 0 0 0 0 0 0 2.9192 3.6714 3.1950 H 0 0 0 0 0 0 0.5754 3.0798 2.6277 H 0 0 0 0 0 0 1.6149 1.6837 2.4684 H 0 0 0 0 0 0 1.7334 2.0658 -0.0242 H 0 0 0 0 0 0 0.6866 3.4557 0.1358 H 0 0 0 0 0 0 -0.0457 0.6212 0.2879 H 0 0 0 0 0 0 -5.4973 -0.4407 0.0015 H 0 0 0 0 0 0 -0.6709 -0.9163 1.6635 H 0 0 0 0 0 0 -1.4848 -2.3178 0.9606 H 0 0 0 0 0 0 -0.5414 -1.2489 -0.0867 H 0 0 0 0 0 0 -3.9168 3.2129 0.2389 H 0 0 0 0 0 0 -5.1397 4.5551 1.7135 H 0 0 0 0 0 0 -5.7126 6.9619 1.7066 H 0 0 0 0 0 0 -7.0890 7.9119 -0.1382 H 0 0 0 0 0 0 -7.8740 6.4421 -1.9815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 M END > ZINC02796351 > 25.6955 > 8.09031e-05 > 1 > ZINC02796351-898 $$$$ ZINC02796462 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.6243 0.9734 -4.0517 C 0 0 0 0 0 0 -1.8273 1.5988 -2.9420 C 0 0 0 0 0 0 -1.3443 2.9305 -2.7910 C 0 0 0 0 0 0 -0.6800 2.9680 -1.5937 C 0 0 0 0 0 0 -0.7690 1.6773 -1.0938 N 0 0 0 0 0 0 -1.4756 0.8543 -1.9033 N 0 0 0 0 0 0 -0.2370 1.1362 0.1430 C 0 0 0 0 0 0 -1.2449 1.2931 1.2948 C 0 0 0 0 0 0 -0.6744 0.8981 2.5785 N 0 0 0 0 0 0 0.1841 1.6489 3.2808 C 0 0 0 0 0 0 0.5949 2.7369 2.8827 O 0 0 0 0 0 0 0.6208 1.0578 4.5903 C 0 0 0 0 0 0 1.0939 -0.2758 4.6184 C 0 0 0 0 0 0 1.5345 -0.8586 5.8222 C 0 0 0 0 0 0 1.5094 -0.1108 7.0130 C 0 0 0 0 0 0 1.0437 1.2171 6.9964 C 0 0 0 0 0 0 0.6003 1.8085 5.7961 C 0 0 0 0 0 0 0.0050 3.4319 5.8706 Cl 0 0 0 0 0 0 0.0276 4.0735 -0.8679 C 0 0 0 0 0 0 -1.5265 4.0419 -3.7409 N 0 3 0 0 0 0 -0.9418 5.0964 -3.5192 O 0 0 0 0 0 0 -2.2519 3.8588 -4.7120 O 0 5 0 0 0 0 -2.1057 1.0680 -5.0057 H 0 0 0 0 0 0 -2.7978 -0.0884 -3.8743 H 0 0 0 0 0 0 -3.5967 1.4551 -4.1525 H 0 0 0 0 0 0 0.0084 0.0840 -0.0086 H 0 0 0 0 0 0 0.7041 1.6404 0.3643 H 0 0 0 0 0 0 -1.5900 2.3271 1.3571 H 0 0 0 0 0 0 -2.1290 0.6864 1.0958 H 0 0 0 0 0 0 -0.9804 0.0299 2.9893 H 0 0 0 0 0 0 1.1384 -0.8553 3.7073 H 0 0 0 0 0 0 1.8991 -1.8763 5.8311 H 0 0 0 0 0 0 1.8487 -0.5527 7.9388 H 0 0 0 0 0 0 1.0218 1.7901 7.9120 H 0 0 0 0 0 0 1.0336 4.2118 -1.2636 H 0 0 0 0 0 0 -0.5073 5.0170 -0.9736 H 0 0 0 0 0 0 0.1100 3.8770 0.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02796462 > 7.71903 > 3.7583e-05 > 1 > ZINC02796462-899 $$$$ ZINC02796638 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.1023 3.5989 0.2853 C 0 0 0 0 0 0 5.1080 2.4430 0.2624 C 0 0 0 0 0 0 5.5410 1.2982 0.1487 O 0 0 0 0 0 0 3.6581 2.7714 0.3789 C 0 0 0 0 0 0 3.2084 4.0925 0.6125 C 0 0 0 0 0 0 1.8329 4.3632 0.7358 C 0 0 0 0 0 0 0.8945 3.3215 0.6230 C 0 0 0 0 0 0 1.3205 2.0001 0.3755 C 0 0 0 0 0 0 2.7064 1.7316 0.2668 C 0 0 0 0 0 0 0.3165 0.9982 0.2913 N 0 0 0 0 0 0 0.3618 -0.2051 -0.3054 C 0 0 0 0 0 0 1.3536 -0.6931 -0.8416 O 0 0 0 0 0 0 -0.9121 -0.9952 -0.2137 C 0 0 0 0 0 0 -2.1730 -0.3664 -0.3018 C 0 0 0 0 0 0 -3.3525 -1.1299 -0.2258 C 0 0 0 0 0 0 -3.2962 -2.5378 -0.0714 C 0 0 0 0 0 0 -2.0359 -3.1755 -0.0038 C 0 0 0 0 0 0 -0.8535 -2.3978 -0.0800 C 0 0 0 0 0 0 -2.0366 -4.5483 0.1370 O 0 0 0 0 0 0 -0.7903 -5.2285 0.1451 C 0 0 0 0 0 0 -4.4070 -3.3533 0.0140 O 0 0 0 0 0 0 -5.6651 -2.8440 -0.0286 C 0 0 0 0 0 0 -5.8920 -1.9835 0.9957 F 0 0 0 0 0 0 -5.9112 -2.2128 -1.2041 F 0 0 0 0 0 0 6.0706 4.1078 1.2480 H 0 0 0 0 0 0 7.1136 3.2244 0.1279 H 0 0 0 0 0 0 5.8739 4.3123 -0.5059 H 0 0 0 0 0 0 3.9041 4.9133 0.7078 H 0 0 0 0 0 0 1.4963 5.3736 0.9191 H 0 0 0 0 0 0 -0.1564 3.5518 0.7211 H 0 0 0 0 0 0 3.0622 0.7238 0.1038 H 0 0 0 0 0 0 -0.5803 1.2356 0.6804 H 0 0 0 0 0 0 -2.2523 0.7016 -0.4437 H 0 0 0 0 0 0 -4.2964 -0.6112 -0.2957 H 0 0 0 0 0 0 0.1225 -2.8580 -0.0355 H 0 0 0 0 0 0 -0.1763 -4.9262 0.9945 H 0 0 0 0 0 0 -0.9671 -6.3004 0.2326 H 0 0 0 0 0 0 -0.2373 -5.0609 -0.7803 H 0 0 0 0 0 0 -6.3761 -3.6637 0.0629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 M END > ZINC02796638 > 9.16869 > 5.90842e-05 > 1 > ZINC02796638-900 $$$$ ZINC02797879 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5662 3.5261 2.3668 C 0 0 0 0 0 0 1.3420 2.6254 2.1713 C 0 0 0 0 0 0 0.9511 2.4806 0.6922 C 0 0 0 0 0 0 -0.1941 1.5926 0.5328 N 0 0 0 0 0 0 -1.4783 1.9678 0.6107 C 0 0 0 0 0 0 -1.8016 3.1417 0.8058 O 0 0 0 0 0 0 -2.5181 0.9176 0.3972 C 0 0 0 0 0 0 -3.8422 1.1563 0.1426 C 0 0 0 0 0 0 -4.4317 -0.1325 0.0059 C 0 0 0 0 0 0 -3.5285 -1.0917 0.1732 N 0 0 0 0 0 0 -2.3540 -0.4627 0.4227 N 0 0 0 0 0 0 -1.1831 -1.2846 0.6749 C 0 0 0 0 0 0 -4.4716 2.4266 0.0424 N 0 0 0 0 0 0 -5.7663 2.6832 -0.1880 C 0 0 0 0 0 0 -6.6041 1.8236 -0.4539 O 0 0 0 0 0 0 -6.1315 4.1416 -0.1964 C 0 0 0 0 0 0 -5.4619 5.0715 0.6362 C 0 0 0 0 0 0 -5.8297 6.4321 0.6234 C 0 0 0 0 0 0 -6.8733 6.8747 -0.2111 C 0 0 0 0 0 0 -7.5539 5.9550 -1.0304 C 0 0 0 0 0 0 -7.1874 4.5944 -1.0192 C 0 0 0 0 0 0 -7.3204 8.5402 -0.2244 Cl 0 0 0 0 0 0 3.4396 3.1272 1.8499 H 0 0 0 0 0 0 2.3808 4.5313 1.9865 H 0 0 0 0 0 0 2.8186 3.6147 3.4239 H 0 0 0 0 0 0 0.5039 3.0397 2.7344 H 0 0 0 0 0 0 1.5472 1.6437 2.6003 H 0 0 0 0 0 0 1.7859 2.0695 0.1235 H 0 0 0 0 0 0 0.7354 3.4594 0.2577 H 0 0 0 0 0 0 -0.0088 0.6243 0.3259 H 0 0 0 0 0 0 -5.4559 -0.4093 -0.2008 H 0 0 0 0 0 0 -0.6883 -0.9602 1.5907 H 0 0 0 0 0 0 -1.4740 -2.3293 0.7977 H 0 0 0 0 0 0 -0.4936 -1.2167 -0.1665 H 0 0 0 0 0 0 -3.8737 3.2285 0.1943 H 0 0 0 0 0 0 -4.6685 4.7535 1.2977 H 0 0 0 0 0 0 -5.3151 7.1388 1.2581 H 0 0 0 0 0 0 -8.3598 6.2934 -1.6652 H 0 0 0 0 0 0 -7.7196 3.8920 -1.6461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC02797879 > 18.5112 > 0.000142282 > 1 > ZINC02797879-901 $$$$ ZINC02798358 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4690 -0.9907 0.4407 C 0 0 0 0 0 0 -3.2478 -1.4210 1.2578 C 0 0 0 0 0 0 -2.1201 -0.6778 0.8346 O 0 0 0 0 0 0 -0.9274 -0.8948 1.4197 C 0 0 0 0 0 0 -0.7424 -1.7129 2.3239 O 0 0 0 0 0 0 0.1452 -0.0305 0.8504 C 0 0 0 0 0 0 1.4813 -0.1326 1.3372 C 0 0 0 0 0 0 2.1598 0.7948 0.6007 C 0 0 0 0 0 0 1.2727 1.3899 -0.2837 N 0 0 0 0 0 0 0.0314 0.8864 -0.1113 N 0 0 0 0 0 0 1.4712 2.3959 -1.3118 C 0 0 0 0 0 0 3.6114 1.0678 0.7611 C 0 0 0 0 0 0 4.3427 0.2296 1.2864 O 0 0 0 0 0 0 4.0232 2.2930 0.3921 N 0 0 0 0 0 0 5.3343 2.8440 0.3944 C 0 0 0 0 0 0 5.4447 4.2505 0.3356 C 0 0 0 0 0 0 6.7102 4.8684 0.3148 C 0 0 0 0 0 0 7.8783 4.0836 0.3435 C 0 0 0 0 0 0 7.7805 2.6806 0.3892 C 0 0 0 0 0 0 6.5156 2.0612 0.4112 C 0 0 0 0 0 0 9.2133 1.7208 0.4100 Cl 0 0 0 0 0 0 -4.6762 0.0710 0.5768 H 0 0 0 0 0 0 -4.3098 -1.1679 -0.6232 H 0 0 0 0 0 0 -5.3555 -1.5472 0.7446 H 0 0 0 0 0 0 -3.0608 -2.4874 1.1224 H 0 0 0 0 0 0 -3.4264 -1.2506 2.3206 H 0 0 0 0 0 0 1.8754 -0.7816 2.1062 H 0 0 0 0 0 0 1.5591 3.3815 -0.8553 H 0 0 0 0 0 0 2.3693 2.1715 -1.8880 H 0 0 0 0 0 0 0.6218 2.4060 -1.9968 H 0 0 0 0 0 0 3.2800 2.9126 0.1160 H 0 0 0 0 0 0 4.5607 4.8720 0.3143 H 0 0 0 0 0 0 6.7866 5.9455 0.2772 H 0 0 0 0 0 0 8.8507 4.5541 0.3272 H 0 0 0 0 0 0 6.4802 0.9822 0.4342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC02798358 > 29.6166 > 0.000144973 > 1 > ZINC02798358-902 $$$$ ZINC02798460 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4944 -10.9546 0.7871 C 0 0 0 0 0 0 4.3471 -9.7007 0.5761 C 0 0 0 0 0 0 3.4993 -8.5699 0.5011 O 0 0 0 0 0 0 4.0358 -7.3505 0.3152 C 0 0 0 0 0 0 5.2460 -7.1364 0.2056 O 0 0 0 0 0 0 3.0024 -6.2786 0.2581 C 0 0 0 0 0 0 3.3924 -4.9230 0.0400 C 0 0 0 0 0 0 2.2011 -4.2497 0.0556 C 0 0 0 0 0 0 1.1801 -5.1620 0.2467 N 0 0 0 0 0 0 1.6829 -6.4095 0.3855 N 0 0 0 0 0 0 -0.2552 -4.9646 0.3188 C 0 0 0 0 0 0 2.0483 -2.7878 -0.1572 C 0 0 0 0 0 0 0.9696 -2.3046 -0.4972 O 0 0 0 0 0 0 3.1448 -2.0630 0.1272 N 0 0 0 0 0 0 3.3580 -0.6614 0.0295 C 0 0 0 0 0 0 4.4647 -0.1261 0.7241 C 0 0 0 0 0 0 4.7495 1.2519 0.6617 C 0 0 0 0 0 0 3.9347 2.1068 -0.1027 C 0 0 0 0 0 0 2.8366 1.5818 -0.8079 C 0 0 0 0 0 0 2.5490 0.2042 -0.7475 C 0 0 0 0 0 0 4.2855 3.7932 -0.1790 Cl 0 0 0 0 0 0 4.1202 -11.8447 0.8490 H 0 0 0 0 0 0 2.9178 -10.8848 1.7098 H 0 0 0 0 0 0 2.7934 -11.0939 -0.0363 H 0 0 0 0 0 0 4.9276 -9.7904 -0.3433 H 0 0 0 0 0 0 5.0520 -9.5815 1.4003 H 0 0 0 0 0 0 4.3901 -4.5411 -0.1141 H 0 0 0 0 0 0 -0.6272 -4.6304 -0.6499 H 0 0 0 0 0 0 -0.7571 -5.8946 0.5888 H 0 0 0 0 0 0 -0.4865 -4.2083 1.0689 H 0 0 0 0 0 0 3.9064 -2.6077 0.4975 H 0 0 0 0 0 0 5.1037 -0.7635 1.3178 H 0 0 0 0 0 0 5.5940 1.6566 1.1999 H 0 0 0 0 0 0 2.2142 2.2371 -1.3993 H 0 0 0 0 0 0 1.7053 -0.1628 -1.3127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02798460 > 21.2903 > 0.000157237 > 1 > ZINC02798460-903 $$$$ ZINC02800075 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.4961 -7.4625 7.1318 C 0 0 0 0 0 0 8.2175 -6.6126 6.1305 C 0 0 0 0 0 0 9.3365 -6.9307 5.3178 C 0 0 0 0 0 0 9.6111 -5.8172 4.5847 C 0 0 0 0 0 0 8.6646 -4.8846 4.9630 N 0 0 0 0 0 0 7.8203 -5.3671 5.9093 N 0 0 0 0 0 0 8.5094 -3.5179 4.5019 C 0 0 0 0 0 0 7.1279 -3.2759 3.8720 C 0 0 0 0 0 0 6.9721 -1.8472 3.3345 C 0 0 0 0 0 0 5.6503 -1.6518 2.7565 N 0 0 0 0 0 0 5.3064 -0.5880 2.0218 C 0 0 0 0 0 0 6.0776 0.3380 1.7823 O 0 0 0 0 0 0 3.8780 -0.5533 1.5640 C 0 0 0 0 0 0 3.1927 -1.7503 1.2093 C 0 0 0 0 0 0 1.8507 -1.7137 0.7645 C 0 0 0 0 0 0 1.2243 -0.4613 0.6764 C 0 0 0 0 0 0 1.8861 0.7032 1.0042 C 0 0 0 0 0 0 3.2177 0.6949 1.4472 C 0 0 0 0 0 0 1.0581 1.7627 0.8230 O 0 0 0 0 0 0 -0.1561 1.2270 0.3634 C 0 0 0 0 0 0 -0.0400 -0.1705 0.2789 O 0 0 0 0 0 0 10.3332 -8.6864 5.2593 Br 0 0 0 0 0 0 7.5280 -7.0097 8.1226 H 0 0 0 0 0 0 6.4498 -7.5890 6.8544 H 0 0 0 0 0 0 7.9439 -8.4535 7.2039 H 0 0 0 0 0 0 10.3750 -5.6169 3.8487 H 0 0 0 0 0 0 9.2984 -3.3007 3.7808 H 0 0 0 0 0 0 8.6629 -2.8517 5.3521 H 0 0 0 0 0 0 6.3540 -3.4726 4.6158 H 0 0 0 0 0 0 6.9714 -3.9928 3.0648 H 0 0 0 0 0 0 7.7349 -1.6453 2.5795 H 0 0 0 0 0 0 7.1184 -1.1201 4.1353 H 0 0 0 0 0 0 4.9309 -2.3278 2.9572 H 0 0 0 0 0 0 3.6950 -2.7052 1.2623 H 0 0 0 0 0 0 1.3223 -2.6155 0.4927 H 0 0 0 0 0 0 3.7232 1.6181 1.6924 H 0 0 0 0 0 0 -0.3854 1.6353 -0.6217 H 0 0 0 0 0 0 -0.9564 1.4872 1.0570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02800075 > 1.94764 > 0.000106251 > 1 > ZINC02800075-904 $$$$ ZINC02800427 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.4934 -7.4676 7.1297 C 0 0 0 0 0 0 8.2164 -6.6176 6.1290 C 0 0 0 0 0 0 9.3383 -6.9334 5.3186 C 0 0 0 0 0 0 9.6129 -5.8185 4.5875 C 0 0 0 0 0 0 8.6648 -4.8873 4.9650 N 0 0 0 0 0 0 7.8193 -5.3716 5.9090 N 0 0 0 0 0 0 8.5096 -3.5202 4.5054 C 0 0 0 0 0 0 7.1289 -3.2783 3.8737 C 0 0 0 0 0 0 6.9729 -1.8492 3.3374 C 0 0 0 0 0 0 5.6517 -1.6543 2.7578 N 0 0 0 0 0 0 5.3078 -0.5902 2.0236 C 0 0 0 0 0 0 6.0784 0.3369 1.7859 O 0 0 0 0 0 0 3.8800 -0.5566 1.5638 C 0 0 0 0 0 0 3.1964 -1.7540 1.2073 C 0 0 0 0 0 0 1.8550 -1.7185 0.7606 C 0 0 0 0 0 0 1.2275 -0.4666 0.6725 C 0 0 0 0 0 0 1.8877 0.6984 1.0019 C 0 0 0 0 0 0 3.2187 0.6910 1.4468 C 0 0 0 0 0 0 1.0590 1.7572 0.8202 O 0 0 0 0 0 0 -0.1541 1.2206 0.3586 C 0 0 0 0 0 0 -0.0365 -0.1768 0.2734 O 0 0 0 0 0 0 10.1943 -8.4307 5.2683 Cl 0 0 0 0 0 0 7.7652 -7.1854 8.1465 H 0 0 0 0 0 0 6.4134 -7.3604 7.0293 H 0 0 0 0 0 0 7.7359 -8.5222 6.9998 H 0 0 0 0 0 0 10.3782 -5.6159 3.8535 H 0 0 0 0 0 0 9.2996 -3.3018 3.7858 H 0 0 0 0 0 0 8.6615 -2.8551 5.3567 H 0 0 0 0 0 0 6.3541 -3.4764 4.6162 H 0 0 0 0 0 0 6.9741 -3.9946 3.0657 H 0 0 0 0 0 0 7.7367 -1.6461 2.5836 H 0 0 0 0 0 0 7.1177 -1.1228 4.1391 H 0 0 0 0 0 0 4.9329 -2.3313 2.9569 H 0 0 0 0 0 0 3.6995 -2.7084 1.2604 H 0 0 0 0 0 0 1.3278 -2.6206 0.4876 H 0 0 0 0 0 0 3.7229 1.6146 1.6934 H 0 0 0 0 0 0 -0.3824 1.6293 -0.6265 H 0 0 0 0 0 0 -0.9556 1.4794 1.0514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC02800427 > 1.82247 > 0.000110665 > 1 > ZINC02800427-905 $$$$ ZINC02801176 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.0583 -2.5583 -0.0414 C 0 0 0 0 0 0 -4.6913 -1.5997 -1.1813 C 0 0 0 0 0 0 -3.9152 -0.4726 -0.7038 N 0 0 0 0 0 0 -2.5862 -0.1855 -0.9186 C 0 0 0 0 0 0 -2.3019 0.9930 -0.2827 C 0 0 0 0 0 0 -3.5500 1.3386 0.3298 C 0 0 0 0 0 0 -4.5076 0.4661 0.0577 N 0 0 0 0 0 0 -3.8835 2.5102 1.2087 C 0 0 0 0 0 0 -1.0275 1.6625 -0.2332 C 0 0 0 0 0 0 0.1357 0.9870 -0.3012 C 0 0 0 0 0 0 -1.1044 3.0433 -0.1611 N 0 0 0 0 0 0 0.0095 3.8689 -0.0653 N 0 0 0 0 0 0 -0.1304 5.1852 0.1195 C 0 0 0 0 0 0 -1.2329 5.7261 0.2113 O 0 0 0 0 0 0 1.1185 5.9639 0.2088 C 0 0 0 0 0 0 1.3133 7.3092 0.3934 C 0 0 0 0 0 0 2.7207 7.5263 0.4020 C 0 0 0 0 0 0 3.2618 6.2891 0.2212 C 0 0 0 0 0 0 2.3207 5.3198 0.1005 O 0 0 0 0 0 0 5.2393 5.8955 0.1357 Br 0 0 0 0 0 0 -5.6354 -3.4046 -0.4130 H 0 0 0 0 0 0 -4.1655 -2.9472 0.4484 H 0 0 0 0 0 0 -5.6590 -2.0519 0.7152 H 0 0 0 0 0 0 -5.5933 -1.2183 -1.6618 H 0 0 0 0 0 0 -4.1188 -2.1227 -1.9478 H 0 0 0 0 0 0 -1.9570 -0.8339 -1.5091 H 0 0 0 0 0 0 -4.0707 3.4043 0.6147 H 0 0 0 0 0 0 -4.7752 2.3180 1.8061 H 0 0 0 0 0 0 -3.0691 2.7268 1.8998 H 0 0 0 0 0 0 0.1508 -0.0911 -0.3695 H 0 0 0 0 0 0 1.0958 1.4790 -0.2876 H 0 0 0 0 0 0 -1.9980 3.5251 -0.1696 H 0 0 0 0 0 0 0.9122 3.4251 -0.1399 H 0 0 0 0 0 0 0.5252 8.0400 0.5074 H 0 0 0 0 0 0 3.2624 8.4529 0.5229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC02801176 > -9.85096 > 5.66936e-05 > 1 > ZINC02801176-906 $$$$ ZINC02803152 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.4373 -0.0252 1.1508 C 0 0 0 0 0 0 0.6653 1.1290 0.9131 C 0 0 0 0 0 0 1.1824 2.1780 0.1231 C 0 0 0 0 0 0 2.4768 2.0632 -0.4286 C 0 0 0 0 0 0 3.2481 0.9098 -0.1897 C 0 0 0 0 0 0 2.7291 -0.1339 0.5993 C 0 0 0 0 0 0 4.4907 0.8077 -0.7154 F 0 0 0 0 0 0 0.3481 3.4239 -0.1235 C 0 0 0 0 0 0 0.2442 4.2388 1.0745 N 0 0 0 0 0 0 1.2464 4.6251 1.9429 C 0 0 0 0 0 0 0.6486 5.4108 2.8838 C 0 0 0 0 0 0 -0.7313 5.4521 2.5300 C 0 0 0 0 0 0 -0.9590 4.7467 1.4312 N 0 0 0 0 0 0 1.3124 5.9766 4.0086 N 0 0 0 0 0 0 1.0078 7.0973 4.7149 C 0 0 0 0 0 0 -0.1607 8.2302 4.3327 S 0 0 0 0 0 0 1.8458 7.1630 5.7814 N 0 0 0 0 0 0 1.8761 8.2060 6.7651 C 0 0 0 0 0 0 3.2226 8.5818 7.3468 C 0 0 0 0 0 0 2.2336 7.8193 8.1848 C 0 0 0 0 0 0 1.0386 -0.8272 1.7552 H 0 0 0 0 0 0 -0.3254 1.2117 1.3401 H 0 0 0 0 0 0 2.8887 2.8545 -1.0376 H 0 0 0 0 0 0 3.3251 -1.0167 0.7778 H 0 0 0 0 0 0 0.7810 4.0314 -0.9188 H 0 0 0 0 0 0 -0.6508 3.1319 -0.4526 H 0 0 0 0 0 0 2.2700 4.3070 1.8102 H 0 0 0 0 0 0 -1.5609 5.9404 3.0211 H 0 0 0 0 0 0 2.1480 5.4899 4.2850 H 0 0 0 0 0 0 2.4995 6.4116 5.9233 H 0 0 0 0 0 0 1.1627 9.0229 6.6692 H 0 0 0 0 0 0 4.1029 8.0480 6.9941 H 0 0 0 0 0 0 3.3845 9.6304 7.5904 H 0 0 0 0 0 0 1.7348 8.3585 8.9883 H 0 0 0 0 0 0 2.4500 6.7736 8.3947 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02803152 > 20.7543 > 8.64446e-05 > 1 > ZINC02803152-907 $$$$ ZINC02840507 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7526 -0.1996 1.0326 C 0 0 0 0 0 0 2.6461 0.5926 0.3218 C 0 0 1 0 0 0 3.1234 1.3898 -0.2510 H 0 0 0 0 0 0 1.8794 -0.2907 -0.6956 C 0 0 0 0 0 0 0.7927 0.4822 -1.4747 C 0 0 0 0 0 0 0.0231 1.3920 -0.5697 C 0 0 0 0 0 0 0.4345 1.7469 0.6873 C 0 0 0 0 0 0 -0.6828 2.8487 1.4450 S 0 0 0 0 0 0 -1.6815 2.7679 -0.0032 C 0 0 0 0 0 0 -1.1824 1.9757 -0.9579 N 0 0 0 0 0 0 -2.8912 3.4923 -0.1085 N 0 0 0 0 0 0 -3.7755 3.5553 -1.1180 C 0 0 0 0 0 0 -3.6737 2.9558 -2.1852 O 0 0 0 0 0 0 -4.9936 4.4482 -0.8971 C 0 0 0 0 0 0 -5.0421 5.2887 0.7226 S 0 0 0 0 0 0 -6.5608 6.2041 0.6037 C 0 0 0 0 0 0 -7.2600 6.0951 -0.5157 N 0 0 0 0 0 0 -8.4009 6.7971 -0.5764 C 0 0 0 0 0 0 -8.8277 7.6007 0.4864 C 0 0 0 0 0 0 -7.9989 7.6306 1.6137 C 0 0 0 0 0 0 -6.8597 6.9271 1.6692 N 0 0 0 0 0 0 1.6885 1.2642 1.3364 C 0 0 0 0 0 0 4.4599 -0.6181 0.3158 H 0 0 0 0 0 0 4.3162 0.4382 1.7143 H 0 0 0 0 0 0 3.3410 -1.0256 1.6136 H 0 0 0 0 0 0 1.3974 -1.1023 -0.1486 H 0 0 0 0 0 0 2.5666 -0.7632 -1.3980 H 0 0 0 0 0 0 0.1238 -0.2162 -1.9787 H 0 0 0 0 0 0 1.2631 1.0743 -2.2600 H 0 0 0 0 0 0 -3.1388 4.0519 0.6937 H 0 0 0 0 0 0 -5.0156 5.1972 -1.6892 H 0 0 0 0 0 0 -5.8895 3.8371 -1.0096 H 0 0 0 0 0 0 -8.9802 6.7164 -1.4843 H 0 0 0 0 0 0 -9.7460 8.1668 0.4397 H 0 0 0 0 0 0 -8.2529 8.2249 2.4791 H 0 0 0 0 0 0 1.4176 0.5496 2.1145 H 0 0 0 0 0 0 2.1930 2.0899 1.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 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 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 31 1 0 0 0 14 32 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 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02840507 > 2_S_22_4_1_3 > -137.229 > 0.000142104 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC02840507-908 $$$$ ZINC02843705 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0269 5.9366 2.5256 C 0 0 0 0 0 0 -0.5274 4.5126 2.3772 C 0 0 0 0 0 0 -0.1084 3.7240 1.2845 C 0 0 0 0 0 0 -0.5632 2.3958 1.1421 C 0 0 0 0 0 0 -1.4608 1.8663 2.0946 C 0 0 0 0 0 0 -1.8806 2.6502 3.1853 C 0 0 0 0 0 0 -1.4147 3.9694 3.3308 C 0 0 0 0 0 0 -2.0319 5.0699 4.9092 Br 0 0 0 0 0 0 -0.1368 1.6722 0.0924 N 0 0 0 0 0 0 0.0507 -0.0349 -0.0609 S 0 0 0 0 0 0 -1.3057 -0.5994 -0.0101 O 0 0 0 0 0 0 0.9129 -0.2040 -1.2387 O 0 0 0 0 0 0 0.9652 -0.4911 1.4112 C 0 0 0 0 0 0 2.3386 -0.2005 1.4872 C 0 0 0 0 0 0 3.0607 -0.5353 2.6498 C 0 0 0 0 0 0 2.4111 -1.1625 3.7445 C 0 0 0 0 0 0 1.0290 -1.4504 3.6514 C 0 0 0 0 0 0 0.3075 -1.1170 2.4856 C 0 0 0 0 0 0 0.3173 -2.1218 4.8105 C 0 0 0 0 0 0 3.0498 -1.5161 4.9137 O 0 0 0 0 0 0 4.4403 -1.2528 5.0306 C 0 0 0 0 0 0 -0.8655 6.6338 2.5228 H 0 0 0 0 0 0 0.5098 6.0525 3.4678 H 0 0 0 0 0 0 0.6469 6.2143 1.7150 H 0 0 0 0 0 0 0.5721 4.1439 0.5580 H 0 0 0 0 0 0 -1.8484 0.8633 1.9958 H 0 0 0 0 0 0 -2.5671 2.2422 3.9120 H 0 0 0 0 0 0 0.3329 2.1738 -0.6430 H 0 0 0 0 0 0 2.8283 0.2769 0.6512 H 0 0 0 0 0 0 4.1133 -0.2994 2.6760 H 0 0 0 0 0 0 -0.7475 -1.3350 2.4046 H 0 0 0 0 0 0 0.7759 -3.0877 5.0243 H 0 0 0 0 0 0 0.3917 -1.5041 5.7060 H 0 0 0 0 0 0 -0.7388 -2.2863 4.5961 H 0 0 0 0 0 0 5.0125 -1.7851 4.2695 H 0 0 0 0 0 0 4.6511 -0.1847 4.9626 H 0 0 0 0 0 0 4.7900 -1.5955 6.0043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02843705 > -14.1164 > 4.73011e-05 > 1 > ZINC02843705-909 $$$$ ZINC02843766 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.0690 8.6256 1.5167 C 0 0 0 0 0 0 -1.4152 7.3765 0.9235 C 0 0 0 0 0 0 -0.0082 7.5700 0.9161 O 0 0 0 0 0 0 0.7897 6.5649 0.4164 C 0 0 0 0 0 0 2.1805 6.8007 0.4178 C 0 0 0 0 0 0 3.0774 5.8310 -0.0722 C 0 0 0 0 0 0 2.5786 4.6119 -0.5669 C 0 0 0 0 0 0 1.1945 4.3595 -0.5792 C 0 0 0 0 0 0 0.3002 5.3327 -0.0891 C 0 0 0 0 0 0 3.7056 3.3560 -1.1703 S 0 0 0 0 0 0 5.0750 3.8882 -1.2219 O 0 0 0 0 0 0 3.0987 2.6745 -2.3220 O 0 0 0 0 0 0 3.7006 2.1708 0.0819 N 0 0 0 0 0 0 3.8596 2.3234 1.4081 C 0 0 0 0 0 0 4.5976 3.3980 1.9504 C 0 0 0 0 0 0 4.7382 3.5290 3.3447 C 0 0 0 0 0 0 4.1502 2.5869 4.2079 C 0 0 0 0 0 0 3.4208 1.5023 3.6756 C 0 0 0 0 0 0 3.2820 1.3734 2.2772 C 0 0 0 0 0 0 2.7902 0.4798 4.6015 C 0 0 0 0 0 0 4.3660 2.8029 6.2054 Br 0 0 0 0 0 0 -1.8287 9.5094 0.9254 H 0 0 0 0 0 0 -3.1539 8.5242 1.5434 H 0 0 0 0 0 0 -1.7227 8.8003 2.5356 H 0 0 0 0 0 0 -1.7835 7.2168 -0.0912 H 0 0 0 0 0 0 -1.6771 6.5049 1.5253 H 0 0 0 0 0 0 2.5601 7.7378 0.7988 H 0 0 0 0 0 0 4.1416 6.0164 -0.0714 H 0 0 0 0 0 0 0.8294 3.4197 -0.9667 H 0 0 0 0 0 0 -0.7555 5.1098 -0.1125 H 0 0 0 0 0 0 3.3421 1.2847 -0.2331 H 0 0 0 0 0 0 5.0757 4.1239 1.3098 H 0 0 0 0 0 0 5.3038 4.3516 3.7563 H 0 0 0 0 0 0 2.7219 0.5419 1.8748 H 0 0 0 0 0 0 2.0763 0.9637 5.2690 H 0 0 0 0 0 0 2.2632 -0.2965 4.0467 H 0 0 0 0 0 0 3.5561 -0.0003 5.2114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02843766 > -14.2468 > 9.95014e-05 > 1 > ZINC02843766-910 $$$$ ZINC02844471 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9997 1.9353 0.2591 C 0 0 0 0 0 0 -0.0094 0.9837 -0.0765 C 0 0 0 0 0 0 -1.2755 1.5104 -0.0710 C 0 0 0 0 0 0 -1.2424 3.2164 0.3316 S 0 0 0 0 0 0 0.4917 3.1838 0.5097 C 0 0 0 0 0 0 -2.5707 0.8601 -0.3757 C 0 0 0 0 0 0 -2.5708 -0.2430 -0.9160 O 0 0 0 0 0 0 -3.6714 1.5200 0.0217 N 0 0 0 0 0 0 -5.0352 1.1743 -0.1347 C 0 0 0 0 0 0 -5.4703 0.0902 -0.7882 N 0 0 0 0 0 0 -6.8554 0.0037 -0.7883 N 0 0 0 0 0 0 -7.4280 1.0220 -0.1372 C 0 0 0 0 0 0 -6.2988 2.1961 0.5303 S 0 0 0 0 0 0 -8.9083 1.1516 0.0132 C 0 0 0 0 0 0 -9.3877 1.1618 1.4566 C 0 0 0 0 0 0 -10.1287 2.1723 1.9527 C 0 0 0 0 0 0 -10.6781 2.2135 3.3679 C 0 0 0 0 0 0 -10.6265 0.8391 4.0553 C 0 0 0 0 0 0 -9.2844 0.1436 3.7987 C 0 0 0 0 0 0 -9.0384 -0.0655 2.2938 C 0 0 0 0 0 0 2.0472 1.6715 0.2996 H 0 0 0 0 0 0 0.2134 -0.0477 -0.3114 H 0 0 0 0 0 0 1.0276 4.0834 0.7792 H 0 0 0 0 0 0 -3.4994 2.3919 0.4912 H 0 0 0 0 0 0 -9.2241 2.0605 -0.4990 H 0 0 0 0 0 0 -9.3902 0.3212 -0.5045 H 0 0 0 0 0 0 -10.3594 3.0270 1.3329 H 0 0 0 0 0 0 -11.7061 2.5768 3.3449 H 0 0 0 0 0 0 -10.0977 2.9419 3.9352 H 0 0 0 0 0 0 -11.4338 0.2101 3.6768 H 0 0 0 0 0 0 -10.8001 0.9498 5.1264 H 0 0 0 0 0 0 -9.2473 -0.8149 4.3179 H 0 0 0 0 0 0 -8.4803 0.7506 4.2176 H 0 0 0 0 0 0 -9.6393 -0.9002 1.9309 H 0 0 0 0 0 0 -7.9958 -0.3460 2.1393 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02844471 > 8.8734 > 0.000118492 > 1 > ZINC02844471-911 $$$$ ZINC02846017 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.7664 -0.1314 -0.4858 C 0 0 0 0 0 0 2.3792 0.4791 -0.3980 C 0 0 0 0 0 0 2.1992 1.8357 -0.7479 C 0 0 0 0 0 0 0.9226 2.4255 -0.6765 C 0 0 0 0 0 0 -0.1752 1.6542 -0.2536 C 0 0 0 0 0 0 -0.0084 0.3019 0.0975 C 0 0 0 0 0 0 1.2696 -0.2937 0.0266 C 0 0 0 0 0 0 1.4315 -1.7547 0.4065 C 0 0 0 0 0 0 -1.7969 2.4028 -0.1192 S 0 0 0 0 0 0 -1.7978 3.7231 -0.7663 O 0 0 0 0 0 0 -2.8260 1.3963 -0.4153 O 0 0 0 0 0 0 -1.9498 2.7022 1.5659 N 0 0 0 0 0 0 -1.0397 3.2302 2.3998 C 0 0 0 0 0 0 -0.2372 4.3286 2.0242 C 0 0 0 0 0 0 0.7150 4.8456 2.9209 C 0 0 0 0 0 0 0.8597 4.2727 4.1972 C 0 0 0 0 0 0 0.0524 3.1838 4.5797 C 0 0 0 0 0 0 -0.9069 2.6525 3.6815 C 0 0 0 0 0 0 -1.7297 1.5828 3.9726 O 0 0 0 0 0 0 -1.6308 0.9901 5.2594 C 0 0 0 0 0 0 1.7067 6.1777 2.4567 Cl 0 0 0 0 0 0 3.7734 -0.9641 -1.1893 H 0 0 0 0 0 0 4.5027 0.5977 -0.8253 H 0 0 0 0 0 0 4.0857 -0.4979 0.4899 H 0 0 0 0 0 0 3.0386 2.4333 -1.0737 H 0 0 0 0 0 0 0.7793 3.4633 -0.9407 H 0 0 0 0 0 0 -0.8709 -0.2636 0.4196 H 0 0 0 0 0 0 1.8152 -2.3285 -0.4373 H 0 0 0 0 0 0 2.1249 -1.8586 1.2413 H 0 0 0 0 0 0 0.4805 -2.1969 0.7049 H 0 0 0 0 0 0 -2.5271 2.0102 2.0199 H 0 0 0 0 0 0 -0.3479 4.7859 1.0520 H 0 0 0 0 0 0 1.5912 4.6728 4.8841 H 0 0 0 0 0 0 0.1918 2.7731 5.5675 H 0 0 0 0 0 0 -0.6377 0.5726 5.4309 H 0 0 0 0 0 0 -1.8640 1.7067 6.0481 H 0 0 0 0 0 0 -2.3483 0.1730 5.3351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02846017 > -17.6299 > 9.30695e-05 > 1 > ZINC02846017-912 $$$$ ZINC02854077 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.8563 -2.2395 -0.5255 C 0 0 0 0 0 0 1.7864 -1.6029 -1.3749 C 0 0 0 0 0 0 1.4277 -1.9664 -2.6417 C 0 0 0 0 0 0 0.4127 -1.1969 -3.1025 O 0 0 0 0 0 0 0.1007 -0.3172 -2.1139 C 0 0 0 0 0 0 0.9423 -0.4974 -1.0385 C 0 0 0 0 0 0 0.8894 0.2710 0.2351 C 0 0 0 0 0 0 1.2099 -0.2409 1.3085 O 0 0 0 0 0 0 0.5558 1.7691 0.1918 C 0 0 0 0 0 0 -0.4672 2.2607 1.2450 C 0 0 1 0 0 0 -0.9300 3.6685 0.9461 C 0 0 0 0 0 0 -0.1593 4.8431 0.8890 C 0 0 0 0 0 0 -0.8201 6.0566 0.5958 C 0 0 0 0 0 0 -2.2189 6.0818 0.3717 C 0 0 0 0 0 0 -2.9844 4.8954 0.4417 C 0 0 0 0 0 0 -2.3023 3.7024 0.7338 C 0 0 0 0 0 0 -2.8154 2.4139 0.8738 N 0 0 0 0 0 0 -1.8409 1.5473 1.1671 C 0 0 0 0 0 0 -2.0035 0.3472 1.3633 O 0 0 0 0 0 0 0.2392 7.7712 0.4904 Br 0 0 0 0 0 0 0.0537 2.1699 2.5569 O 0 0 0 0 0 0 -1.0600 0.5670 -2.4406 C 0 0 0 0 0 0 2.4119 -2.6962 0.3595 H 0 0 0 0 0 0 3.3881 -3.0123 -1.0807 H 0 0 0 0 0 0 3.5787 -1.4915 -0.1982 H 0 0 0 0 0 0 1.7689 -2.7288 -3.3276 H 0 0 0 0 0 0 1.4889 2.3164 0.3184 H 0 0 0 0 0 0 0.2010 2.0301 -0.8002 H 0 0 0 0 0 0 0.9045 4.8187 1.0741 H 0 0 0 0 0 0 -2.7022 7.0223 0.1516 H 0 0 0 0 0 0 -4.0527 4.9143 0.2809 H 0 0 0 0 0 0 -3.7931 2.1799 0.8112 H 0 0 0 0 0 0 0.1747 1.2435 2.7371 H 0 0 0 0 0 0 -0.7264 1.5531 -2.7626 H 0 0 0 0 0 0 -1.6508 0.1414 -3.2523 H 0 0 0 0 0 0 -1.7243 0.6791 -1.5855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 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 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02854077 > 10_R_21_18_11_9 > 14.4923 > 9.34931e-05 > 1 > 10_R_21_18_11_9 > 10_R_21_18_11_9 > ZINC02854077-913 $$$$ ZINC02854078 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.3831 -0.2319 0.5132 C 0 0 0 0 0 0 -0.2596 0.7288 1.4827 C 0 0 0 0 0 0 -1.4409 0.4994 2.1316 C 0 0 0 0 0 0 -1.7821 1.5368 2.9282 O 0 0 0 0 0 0 -0.7999 2.4645 2.7988 C 0 0 0 0 0 0 0.1695 2.0290 1.9244 C 0 0 0 0 0 0 1.3600 2.8786 1.6114 C 0 0 0 0 0 0 1.4396 4.0619 1.9407 O 0 0 0 0 0 0 2.5395 2.2533 0.8602 C 0 0 0 0 0 0 3.6793 1.6695 1.7357 C 0 0 2 0 0 0 4.4003 0.5483 1.0242 C 0 0 0 0 0 0 5.1020 0.5978 -0.1928 C 0 0 0 0 0 0 5.6952 -0.5942 -0.6643 C 0 0 0 0 0 0 5.5852 -1.7979 0.0751 C 0 0 0 0 0 0 4.8846 -1.8322 1.3025 C 0 0 0 0 0 0 4.3026 -0.6337 1.7484 C 0 0 0 0 0 0 3.5836 -0.3938 2.9197 N 0 0 0 0 0 0 3.2352 0.8939 3.0020 C 0 0 0 0 0 0 2.7204 1.4282 3.9800 O 0 0 0 0 0 0 6.7042 -0.5850 -2.4121 Br 0 0 0 0 0 0 4.5694 2.6976 2.1224 O 0 0 0 0 0 0 -0.9963 3.6957 3.6241 C 0 0 0 0 0 0 1.3695 -0.5377 0.8600 H 0 0 0 0 0 0 -0.2242 -1.1320 0.4119 H 0 0 0 0 0 0 0.4712 0.2184 -0.4757 H 0 0 0 0 0 0 -2.1462 -0.3196 2.1368 H 0 0 0 0 0 0 2.1544 1.4828 0.2024 H 0 0 0 0 0 0 2.9526 3.0067 0.1902 H 0 0 0 0 0 0 5.1903 1.5215 -0.7456 H 0 0 0 0 0 0 6.0498 -2.6960 -0.3048 H 0 0 0 0 0 0 4.8088 -2.7468 1.8727 H 0 0 0 0 0 0 3.4461 -1.0711 3.6528 H 0 0 0 0 0 0 4.1356 3.1883 2.8100 H 0 0 0 0 0 0 -1.1045 4.5746 2.9885 H 0 0 0 0 0 0 -0.1429 3.8582 4.2828 H 0 0 0 0 0 0 -1.8886 3.6176 4.2452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02854078 > 10_S_21_18_11_9 > 13.0598 > 0.00015218 > 1 > 10_S_21_18_11_9 > 10_S_21_18_11_9 > ZINC02854078-914 $$$$ ZINC02859567 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 6.5253 0.3835 2.5753 C 0 0 0 0 0 0 6.7860 -0.8879 1.7410 C 0 0 0 0 0 0 6.3132 -2.1290 2.5189 C 0 0 0 0 0 0 6.1712 -0.8544 0.3171 C 0 0 2 0 0 0 6.1890 -1.8740 -0.0685 H 0 0 0 0 0 0 6.9223 0.0160 -0.6679 C 0 0 0 0 0 0 6.9547 1.3507 -0.5856 N 0 0 0 0 0 0 7.7057 1.7699 -1.6580 N 0 0 0 0 0 0 8.0504 0.6573 -2.3060 C 0 0 0 0 0 0 7.5974 -0.4746 -1.7297 N 0 0 0 0 0 0 7.7658 -1.8557 -2.1531 C 0 0 0 0 0 0 9.0423 0.6766 -3.8194 S 0 0 0 0 0 0 4.7654 -0.4650 0.3457 N 0 0 0 0 0 0 3.9605 -0.4240 -0.7214 C 0 0 0 0 0 0 4.2387 -0.9615 -1.7921 O 0 0 0 0 0 0 2.6357 0.2424 -0.4969 C 0 0 0 0 0 0 1.4805 -0.2582 -1.1359 C 0 0 0 0 0 0 0.2315 0.3644 -0.9421 C 0 0 0 0 0 0 0.1318 1.5004 -0.1163 C 0 0 0 0 0 0 1.2821 2.0185 0.5089 C 0 0 0 0 0 0 2.5311 1.3954 0.3163 C 0 0 0 0 0 0 5.4659 0.5307 2.7845 H 0 0 0 0 0 0 7.0397 0.3293 3.5352 H 0 0 0 0 0 0 6.8922 1.2786 2.0729 H 0 0 0 0 0 0 7.8662 -0.9885 1.6208 H 0 0 0 0 0 0 6.5581 -3.0490 1.9869 H 0 0 0 0 0 0 6.7897 -2.1858 3.4982 H 0 0 0 0 0 0 5.2341 -2.1162 2.6767 H 0 0 0 0 0 0 6.8011 -2.2595 -2.4631 H 0 0 0 0 0 0 8.4580 -1.9290 -2.9909 H 0 0 0 0 0 0 8.1596 -2.4507 -1.3293 H 0 0 0 0 0 0 9.0758 2.0093 -3.9024 H 0 0 0 0 0 0 4.4343 -0.0169 1.1824 H 0 0 0 0 0 0 1.5550 -1.1248 -1.7784 H 0 0 0 0 0 0 -0.6482 -0.0270 -1.4325 H 0 0 0 0 0 0 -0.8251 1.9809 0.0279 H 0 0 0 0 0 0 1.2079 2.9008 1.1283 H 0 0 0 0 0 0 3.4089 1.8214 0.7815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 13 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 12 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02859567 > 4_R_13_6_2_5 > -19.1624 > 3.01261e-05 > 1 > 4_R_13_6_2_5 > 4_R_13_6_2_5 > ZINC02859567-915 $$$$ ZINC02861945 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.8230 -2.2661 -6.6393 C 0 0 0 0 0 0 5.1239 -2.2105 -5.3261 C 0 0 0 0 0 0 5.3409 -1.4968 -4.1822 C 0 0 0 0 0 0 4.2927 -1.9350 -3.3264 C 0 0 0 0 0 0 3.5123 -2.8332 -3.8954 N 0 0 0 0 0 0 4.0380 -3.0161 -5.1796 O 0 0 0 0 0 0 4.0490 -1.5081 -2.0068 N 0 0 0 0 0 0 4.7095 -0.6074 -1.2644 C 0 0 0 0 0 0 5.7088 0.0121 -1.6273 O 0 0 0 0 0 0 4.1536 -0.3763 0.1406 C 0 0 0 0 0 0 2.7204 0.1598 0.0808 C 0 0 0 0 0 0 2.4466 1.5565 0.0513 C 0 0 0 0 0 0 3.4782 2.5285 0.0174 C 0 0 0 0 0 0 3.1731 3.9030 -0.0039 C 0 0 0 0 0 0 1.8346 4.3292 0.0044 C 0 0 0 0 0 0 0.7985 3.3801 0.0250 C 0 0 0 0 0 0 1.0982 2.0021 0.0420 C 0 0 0 0 0 0 0.0449 1.0702 0.0427 C 0 0 0 0 0 0 0.3185 -0.3069 0.0349 C 0 0 0 0 0 0 1.6539 -0.7747 0.0466 C 0 0 0 0 0 0 1.9851 -2.1145 0.0041 O 0 0 0 0 0 0 0.9389 -3.0716 -0.0957 C 0 0 0 0 0 0 1.3997 6.3005 -0.0236 Br 0 0 0 0 0 0 6.6761 -1.5882 -6.6568 H 0 0 0 0 0 0 6.1856 -3.2743 -6.8389 H 0 0 0 0 0 0 5.1472 -1.9832 -7.4462 H 0 0 0 0 0 0 6.1211 -0.7761 -3.9873 H 0 0 0 0 0 0 3.2397 -1.9215 -1.5646 H 0 0 0 0 0 0 4.8098 0.2826 0.7066 H 0 0 0 0 0 0 4.1837 -1.3183 0.6883 H 0 0 0 0 0 0 4.5208 2.2526 -0.0111 H 0 0 0 0 0 0 3.9676 4.6341 -0.0315 H 0 0 0 0 0 0 -0.2263 3.7204 0.0220 H 0 0 0 0 0 0 -0.9818 1.4066 0.0337 H 0 0 0 0 0 0 -0.5215 -0.9840 0.0166 H 0 0 0 0 0 0 1.3699 -4.0716 -0.1422 H 0 0 0 0 0 0 0.2820 -3.0371 0.7745 H 0 0 0 0 0 0 0.3493 -2.9262 -1.0020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 23 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 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02861945 > -21.0179 > 7.68297e-05 > 1 > ZINC02861945-916 $$$$ ZINC02868137 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.3707 0.5019 0.6460 C 0 0 0 0 0 0 -6.1138 1.3552 0.4866 C 0 0 0 0 0 0 -6.2267 2.7536 0.6434 C 0 0 0 0 0 0 -5.0974 3.5726 0.5089 C 0 0 0 0 0 0 -3.8475 3.0072 0.2150 C 0 0 0 0 0 0 -3.7101 1.6065 0.0475 C 0 0 0 0 0 0 -4.8534 0.7682 0.1883 C 0 0 0 0 0 0 -4.7623 -0.5725 0.0515 N 0 0 0 0 0 0 -3.5876 -1.1596 -0.2292 C 0 0 0 0 0 0 -2.4127 -0.4102 -0.3790 C 0 0 0 0 0 0 -2.4605 0.9917 -0.2467 C 0 0 0 0 0 0 -1.1833 1.7561 -0.4407 C 0 0 0 0 0 0 -1.1024 2.7812 -1.1053 O 0 0 0 0 0 0 -0.1309 1.2416 0.1809 N 0 0 0 0 0 0 -3.6124 -2.6328 -0.3692 C 0 0 0 0 0 0 -2.4992 -3.4207 0.0020 C 0 0 0 0 0 0 -2.5146 -4.8229 -0.1399 C 0 0 0 0 0 0 -3.6556 -5.4771 -0.6635 C 0 0 0 0 0 0 -4.7672 -4.6979 -1.0342 C 0 0 0 0 0 0 -4.7463 -3.2973 -0.8890 C 0 0 0 0 0 0 -3.7601 -6.8393 -0.8384 O 0 0 0 0 0 0 -2.6566 -7.6501 -0.4632 C 0 0 0 0 0 0 -7.7460 3.4938 1.0073 Cl 0 0 0 0 0 0 -7.7825 0.6283 1.6472 H 0 0 0 0 0 0 -8.1266 0.8128 -0.0752 H 0 0 0 0 0 0 -7.2024 -0.5640 0.4973 H 0 0 0 0 0 0 -5.1953 4.6426 0.6302 H 0 0 0 0 0 0 -3.0072 3.6780 0.1188 H 0 0 0 0 0 0 -1.4919 -0.9043 -0.6512 H 0 0 0 0 0 0 -0.2572 0.4198 0.7472 H 0 0 0 0 0 0 0.7532 1.7143 0.0957 H 0 0 0 0 0 0 -1.6214 -2.9486 0.4151 H 0 0 0 0 0 0 -1.6383 -5.3745 0.1632 H 0 0 0 0 0 0 -5.6468 -5.1809 -1.4340 H 0 0 0 0 0 0 -5.6128 -2.7218 -1.1813 H 0 0 0 0 0 0 -2.8956 -8.6953 -0.6590 H 0 0 0 0 0 0 -1.7652 -7.4022 -1.0410 H 0 0 0 0 0 0 -2.4366 -7.5562 0.6011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02868137 > -57.2163 > 9.20549e-05 > 1 > ZINC02868137-917 $$$$ ZINC02868569 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.6445 6.6178 -1.1766 C 0 0 0 0 0 0 4.4961 5.6291 -1.3011 C 0 0 0 0 0 0 3.8074 5.5771 -2.3196 O 0 0 0 0 0 0 4.3527 4.8689 -0.1960 O 0 0 0 0 0 0 3.3779 3.9034 -0.1483 C 0 0 0 0 0 0 3.4736 2.7289 -0.9251 C 0 0 0 0 0 0 2.4806 1.7344 -0.8379 C 0 0 0 0 0 0 1.3846 1.8946 0.0439 C 0 0 0 0 0 0 1.2959 3.0687 0.8220 C 0 0 0 0 0 0 2.2913 4.0610 0.7344 C 0 0 0 0 0 0 0.3338 0.9465 0.1669 N 0 0 0 0 0 0 0.3246 -0.3562 -0.1624 C 0 0 0 0 0 0 1.3041 -0.9946 -0.5403 O 0 0 0 0 0 0 -0.9853 -1.0489 0.0749 C 0 0 0 0 0 0 -2.2152 -0.4032 -0.1860 C 0 0 0 0 0 0 -3.4339 -1.0777 0.0271 C 0 0 0 0 0 0 -3.4465 -2.4150 0.4977 C 0 0 0 0 0 0 -2.2127 -3.0597 0.7410 C 0 0 0 0 0 0 -0.9966 -2.3849 0.5255 C 0 0 0 0 0 0 -2.1769 -4.6905 1.3086 Cl 0 0 0 0 0 0 -4.6005 -3.1340 0.7314 O 0 0 0 0 0 0 -5.8501 -2.5179 0.4594 C 0 0 0 0 0 0 6.5801 6.0880 -1.0006 H 0 0 0 0 0 0 5.7414 7.2010 -2.0922 H 0 0 0 0 0 0 5.4657 7.3002 -0.3463 H 0 0 0 0 0 0 4.3064 2.5920 -1.5992 H 0 0 0 0 0 0 2.5789 0.8596 -1.4637 H 0 0 0 0 0 0 0.4695 3.2179 1.5012 H 0 0 0 0 0 0 2.2191 4.9503 1.3430 H 0 0 0 0 0 0 -0.5142 1.2745 0.5979 H 0 0 0 0 0 0 -2.2369 0.6077 -0.5678 H 0 0 0 0 0 0 -4.3495 -0.5477 -0.1853 H 0 0 0 0 0 0 -0.0641 -2.9000 0.7098 H 0 0 0 0 0 0 -6.6525 -3.2207 0.6840 H 0 0 0 0 0 0 -6.0032 -1.6346 1.0807 H 0 0 0 0 0 0 -5.9390 -2.2425 -0.5923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02868569 > 8.59052 > 9.32899e-05 > 1 > ZINC02868569-918 $$$$ ZINC02869214 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 8.1492 -7.2196 0.4652 C 0 0 0 0 0 0 8.1559 -5.7242 0.4560 C 0 0 0 0 0 0 9.2453 -4.8962 0.5590 C 0 0 0 0 0 0 8.7903 -3.2140 0.5027 S 0 0 0 0 0 0 7.1103 -3.7061 0.3389 C 0 0 0 0 0 0 6.9495 -5.0320 0.3310 N 0 0 0 0 0 0 5.8183 -2.5195 0.2022 S 0 0 0 0 0 0 4.3915 -3.6571 0.0958 C 0 0 0 0 0 0 3.0297 -2.9731 -0.0335 C 0 0 0 0 0 0 2.0155 -3.6662 -0.0315 O 0 0 0 0 0 0 3.0394 -1.6323 -0.1353 N 0 0 0 0 0 0 1.9641 -0.7101 -0.2616 C 0 0 0 0 0 0 0.6375 -1.0826 -0.5882 C 0 0 0 0 0 0 -0.3686 -0.1039 -0.7007 C 0 0 0 0 0 0 -0.0681 1.2544 -0.4939 C 0 0 0 0 0 0 1.2644 1.6397 -0.1977 C 0 0 0 0 0 0 2.2646 0.6565 -0.0748 C 0 0 0 0 0 0 1.6043 2.9617 -0.0179 O 0 0 0 0 0 0 0.6354 3.8880 -0.4970 C 0 0 0 0 0 0 -0.7639 3.4539 -0.0336 C 0 0 0 0 0 0 -1.0771 2.1846 -0.5955 O 0 0 0 0 0 0 7.5464 -7.6039 1.2883 H 0 0 0 0 0 0 7.7325 -7.6155 -0.4611 H 0 0 0 0 0 0 9.1547 -7.6257 0.5749 H 0 0 0 0 0 0 10.2848 -5.1679 0.6644 H 0 0 0 0 0 0 4.3714 -4.2890 0.9843 H 0 0 0 0 0 0 4.5221 -4.3171 -0.7623 H 0 0 0 0 0 0 3.9666 -1.2359 -0.0703 H 0 0 0 0 0 0 0.3628 -2.1121 -0.7602 H 0 0 0 0 0 0 -1.3793 -0.3983 -0.9408 H 0 0 0 0 0 0 3.2707 0.9689 0.1622 H 0 0 0 0 0 0 0.8734 4.8792 -0.1108 H 0 0 0 0 0 0 0.6832 3.9446 -1.5854 H 0 0 0 0 0 0 -0.8131 3.4000 1.0550 H 0 0 0 0 0 0 -1.5130 4.1772 -0.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02869214 > -6.71461 > 0.000115242 > 1 > ZINC02869214-919 $$$$ ZINC02871308 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.4718 1.3968 1.8574 C 0 0 0 0 0 0 2.4299 2.8022 1.2560 C 0 0 0 0 0 0 1.0772 3.1107 0.9575 O 0 0 0 0 0 0 0.7767 4.3464 0.4191 C 0 0 0 0 0 0 1.7573 5.3344 0.1423 C 0 0 0 0 0 0 1.3900 6.5873 -0.3866 C 0 0 0 0 0 0 0.0383 6.8803 -0.6510 C 0 0 0 0 0 0 -0.9458 5.9090 -0.3825 C 0 0 0 0 0 0 -0.5791 4.6534 0.1428 C 0 0 0 0 0 0 -1.8910 3.4643 0.4723 S 0 0 0 0 0 0 -1.6172 2.2079 -0.2396 O 0 0 0 0 0 0 -3.2017 4.1244 0.3667 O 0 0 0 0 0 0 -1.7010 3.0773 2.1418 N 0 0 0 0 0 0 -1.4796 3.9122 3.1700 C 0 0 0 0 0 0 -2.0506 5.2035 3.2084 C 0 0 0 0 0 0 -1.7885 6.0625 4.2930 C 0 0 0 0 0 0 -0.9592 5.6349 5.3460 C 0 0 0 0 0 0 -0.3955 4.3460 5.3175 C 0 0 0 0 0 0 -0.6570 3.4853 4.2338 C 0 0 0 0 0 0 -0.5779 6.8688 6.8971 Br 0 0 0 0 0 0 -0.3545 8.2305 -1.2150 C 0 0 0 0 0 0 1.8817 1.3451 2.7722 H 0 0 0 0 0 0 2.0711 0.6626 1.1578 H 0 0 0 0 0 0 3.4939 1.1058 2.0998 H 0 0 0 0 0 0 3.0374 2.8339 0.3502 H 0 0 0 0 0 0 2.8376 3.5184 1.9712 H 0 0 0 0 0 0 2.8053 5.1590 0.3298 H 0 0 0 0 0 0 2.1544 7.3249 -0.5869 H 0 0 0 0 0 0 -1.9882 6.1154 -0.5781 H 0 0 0 0 0 0 -1.3130 2.1534 2.2370 H 0 0 0 0 0 0 -2.6992 5.5455 2.4148 H 0 0 0 0 0 0 -2.2259 7.0495 4.3205 H 0 0 0 0 0 0 0.2380 4.0209 6.1293 H 0 0 0 0 0 0 -0.2129 2.5006 4.2246 H 0 0 0 0 0 0 -0.4985 8.9492 -0.4079 H 0 0 0 0 0 0 0.4187 8.6133 -1.8820 H 0 0 0 0 0 0 -1.2830 8.1629 -1.7832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02871308 > 3.95999 > 0.000113206 > 1 > ZINC02871308-920 $$$$ ZINC02871766 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.2705 1.1232 -1.4752 C 0 0 0 0 0 0 1.9859 0.9780 -0.7234 C 0 0 0 0 0 0 1.4981 -0.1535 -0.1188 C 0 0 0 0 0 0 -0.0380 0.1347 0.6529 S 0 0 0 0 0 0 0.0380 1.8096 0.1086 C 0 0 0 0 0 0 1.1437 2.0828 -0.5846 N 0 0 0 0 0 0 -1.2093 2.9948 0.4602 S 0 0 0 0 0 0 -2.6654 1.9082 0.3269 C 0 0 0 0 0 0 -4.0026 2.6600 0.3531 C 0 0 0 0 0 0 -4.0275 3.8826 0.4969 O 0 0 0 0 0 0 -5.2436 1.8416 0.2014 C 0 0 0 0 0 0 -5.2127 0.4308 0.0859 C 0 0 0 0 0 0 -6.4076 -0.3027 -0.0537 C 0 0 0 0 0 0 -7.6561 0.3524 -0.0896 C 0 0 0 0 0 0 -7.6916 1.7607 0.0377 C 0 0 0 0 0 0 -6.4972 2.4933 0.1787 C 0 0 0 0 0 0 -8.8171 -0.4597 -0.2150 N 0 0 0 0 0 0 -10.0596 -0.1141 -0.5941 C 0 0 0 0 0 0 -10.4042 1.0140 -0.9331 O 0 0 0 0 0 0 -11.0839 -1.2404 -0.6118 C 0 0 0 0 0 0 3.0899 1.4448 -2.5011 H 0 0 0 0 0 0 3.9161 1.8663 -1.0067 H 0 0 0 0 0 0 3.8224 0.1842 -1.5153 H 0 0 0 0 0 0 1.9488 -1.1335 -0.0746 H 0 0 0 0 0 0 -2.5990 1.3522 -0.6081 H 0 0 0 0 0 0 -2.6513 1.1931 1.1485 H 0 0 0 0 0 0 -4.2822 -0.1160 0.1024 H 0 0 0 0 0 0 -6.3534 -1.3782 -0.1404 H 0 0 0 0 0 0 -8.6248 2.3046 0.0374 H 0 0 0 0 0 0 -6.5519 3.5698 0.2710 H 0 0 0 0 0 0 -8.6827 -1.4408 -0.0352 H 0 0 0 0 0 0 -11.1758 -1.6923 0.3757 H 0 0 0 0 0 0 -12.0630 -0.8565 -0.9006 H 0 0 0 0 0 0 -10.7966 -2.0089 -1.3292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02871766 > 3.00178 > 9.31345e-05 > 1 > ZINC02871766-921 $$$$ ZINC02873249 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.9013 0.3792 3.1813 C 0 0 0 0 0 0 -1.9042 0.0324 1.6831 C 0 0 0 0 0 0 -2.9124 -1.0825 1.3653 C 0 0 0 0 0 0 -2.1526 1.2712 0.8164 C 0 0 0 0 0 0 -3.3532 1.9957 0.9967 C 0 0 0 0 0 0 -3.6198 3.1541 0.2439 C 0 0 0 0 0 0 -2.6857 3.6027 -0.7055 C 0 0 0 0 0 0 -1.4892 2.8903 -0.9001 C 0 0 0 0 0 0 -1.2135 1.7280 -0.1480 C 0 0 0 0 0 0 -0.0593 1.0747 -0.3616 N 0 0 0 0 0 0 1.5297 1.7226 -0.2755 S 0 0 0 0 0 0 2.3859 0.5693 0.0331 O 0 0 0 0 0 0 1.7139 2.5241 -1.4939 O 0 0 0 0 0 0 1.4413 2.7915 1.1536 C 0 0 0 0 0 0 1.2845 4.1796 0.9908 C 0 0 0 0 0 0 1.1701 5.0055 2.1267 C 0 0 0 0 0 0 1.2057 4.4438 3.4300 C 0 0 0 0 0 0 1.3629 3.0439 3.5682 C 0 0 0 0 0 0 1.4845 2.2199 2.4354 C 0 0 0 0 0 0 1.3951 2.3172 5.1343 Cl 0 0 0 0 0 0 1.0911 5.1873 4.5857 O 0 0 0 0 0 0 0.9347 6.5941 4.4742 C 0 0 0 0 0 0 -1.1623 1.1489 3.4050 H 0 0 0 0 0 0 -2.8707 0.7458 3.5189 H 0 0 0 0 0 0 -1.6550 -0.4942 3.7858 H 0 0 0 0 0 0 -0.9166 -0.3735 1.4701 H 0 0 0 0 0 0 -2.8707 -1.3577 0.3108 H 0 0 0 0 0 0 -2.7029 -1.9805 1.9473 H 0 0 0 0 0 0 -3.9357 -0.7785 1.5867 H 0 0 0 0 0 0 -4.0820 1.6648 1.7218 H 0 0 0 0 0 0 -4.5426 3.6963 0.3936 H 0 0 0 0 0 0 -2.8882 4.4879 -1.2906 H 0 0 0 0 0 0 -0.7857 3.2372 -1.6442 H 0 0 0 0 0 0 -0.0677 0.0966 -0.1272 H 0 0 0 0 0 0 1.2444 4.6000 -0.0040 H 0 0 0 0 0 0 1.0488 6.0662 1.9700 H 0 0 0 0 0 0 1.5986 1.1516 2.5432 H 0 0 0 0 0 0 0.0215 6.8531 3.9366 H 0 0 0 0 0 0 0.8624 7.0270 5.4719 H 0 0 0 0 0 0 1.7909 7.0532 3.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02873249 > -17.1078 > 0.000108397 > 1 > ZINC02873249-922 $$$$ ZINC02874797 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.4578 1.3481 -4.9765 C 0 0 0 0 0 0 2.9153 1.3890 -3.5326 C 0 0 0 0 0 0 4.2436 1.0593 -3.2010 C 0 0 0 0 0 0 4.6746 1.1153 -1.8616 C 0 0 0 0 0 0 3.7781 1.4985 -0.8333 C 0 0 0 0 0 0 2.4453 1.8185 -1.1715 C 0 0 0 0 0 0 2.0187 1.7726 -2.5165 C 0 0 0 0 0 0 1.6165 2.1721 -0.1765 N 0 0 0 0 0 0 -0.0701 1.9002 -0.0127 S 0 0 0 0 0 0 -0.7192 2.7061 -1.0560 O 0 0 0 0 0 0 -0.3524 2.1210 1.4114 O 0 0 0 0 0 0 -0.2546 0.1131 -0.4020 C 0 0 0 0 0 0 -1.7027 -0.3234 -0.2676 C 0 0 0 0 0 0 -2.1554 -0.9303 0.9239 C 0 0 0 0 0 0 -3.4979 -1.3395 1.0423 C 0 0 0 0 0 0 -4.3927 -1.1444 -0.0267 C 0 0 0 0 0 0 -3.9451 -0.5371 -1.2151 C 0 0 0 0 0 0 -2.6032 -0.1272 -1.3368 C 0 0 0 0 0 0 -6.0357 -1.6483 0.1197 Cl 0 0 0 0 0 0 4.1196 1.5722 0.5028 O 0 0 0 0 0 0 5.4693 1.3185 0.8647 C 0 0 0 0 0 0 2.6574 2.3044 -5.4609 H 0 0 0 0 0 0 2.9806 0.5672 -5.5297 H 0 0 0 0 0 0 1.3879 1.1481 -5.0434 H 0 0 0 0 0 0 4.9414 0.7695 -3.9739 H 0 0 0 0 0 0 5.7010 0.8591 -1.6502 H 0 0 0 0 0 0 1.0072 2.0476 -2.7792 H 0 0 0 0 0 0 2.0895 2.3278 0.7017 H 0 0 0 0 0 0 0.1009 -0.0512 -1.4165 H 0 0 0 0 0 0 0.3872 -0.4420 0.2783 H 0 0 0 0 0 0 -1.4839 -1.0771 1.7579 H 0 0 0 0 0 0 -3.8454 -1.7996 1.9555 H 0 0 0 0 0 0 -4.6350 -0.3815 -2.0313 H 0 0 0 0 0 0 -2.2766 0.3499 -2.2501 H 0 0 0 0 0 0 5.5838 1.4481 1.9409 H 0 0 0 0 0 0 5.7612 0.2955 0.6239 H 0 0 0 0 0 0 6.1518 2.0148 0.3752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02874797 > -27.3414 > 0.00014845 > 1 > ZINC02874797-923 $$$$ ZINC02877297 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.1683 2.6913 4.2976 C 0 0 0 0 0 0 2.6096 2.1822 4.4207 C 0 0 0 0 0 0 3.4811 2.6785 3.2831 C 0 0 0 0 0 0 4.4572 3.6739 3.5143 C 0 0 0 0 0 0 5.2453 4.1462 2.4466 C 0 0 0 0 0 0 5.0277 3.6180 1.1653 C 0 0 0 0 0 0 4.0560 2.6230 0.8914 C 0 0 0 0 0 0 3.2960 2.1507 1.9858 C 0 0 0 0 0 0 4.1028 2.3889 -0.5294 C 0 0 0 0 0 0 5.1039 3.2092 -0.9991 C 0 0 0 0 0 0 5.6653 3.9661 -0.0059 O 0 0 0 0 0 0 3.2589 1.4400 -1.3511 C 0 0 0 0 0 0 1.7575 1.5640 -1.0522 C 0 0 0 0 0 0 1.0351 0.5883 -1.2277 O 0 0 0 0 0 0 1.3380 2.7632 -0.6183 N 0 0 0 0 0 0 0.0823 3.1377 -0.0867 C 0 0 0 0 0 0 -1.0291 2.3997 -0.1940 N 0 0 0 0 0 0 -2.1093 2.9988 0.4392 N 0 0 0 0 0 0 -1.7839 4.1692 1.0019 C 0 0 0 0 0 0 -0.1048 4.6459 0.7913 S 0 0 0 0 0 0 -2.8967 5.2040 1.8970 S 0 0 0 0 0 0 -4.4051 4.1977 1.7850 C 0 0 0 0 0 0 0.5580 2.3347 5.1274 H 0 0 0 0 0 0 1.1354 3.7812 4.3040 H 0 0 0 0 0 0 0.7019 2.3484 3.3735 H 0 0 0 0 0 0 2.6205 1.0913 4.4261 H 0 0 0 0 0 0 3.0324 2.4960 5.3761 H 0 0 0 0 0 0 4.6011 4.0788 4.5069 H 0 0 0 0 0 0 5.9964 4.9059 2.5987 H 0 0 0 0 0 0 2.5490 1.3873 1.8220 H 0 0 0 0 0 0 5.5182 3.3746 -1.9848 H 0 0 0 0 0 0 3.5616 0.4097 -1.1588 H 0 0 0 0 0 0 3.4064 1.6076 -2.4184 H 0 0 0 0 0 0 2.0763 3.4421 -0.5229 H 0 0 0 0 0 0 -5.2263 4.6942 2.3012 H 0 0 0 0 0 0 -4.6937 4.0506 0.7437 H 0 0 0 0 0 0 -4.2515 3.2209 2.2448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02877297 > -13.7202 > 0.000105064 > 1 > ZINC02877297-924 $$$$ ZINC02877424 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.6143 4.9783 -6.1996 C 0 0 0 0 0 0 -0.7003 3.1767 -6.0042 S 0 0 0 0 0 0 -0.9589 2.8202 -4.2941 C 0 0 0 0 0 0 -1.4091 1.5341 -3.9327 C 0 0 0 0 0 0 -1.6056 1.2082 -2.5759 C 0 0 0 0 0 0 -1.3499 2.1754 -1.5852 C 0 0 0 0 0 0 -0.9035 3.4636 -1.9382 C 0 0 0 0 0 0 -0.7071 3.7874 -3.2960 C 0 0 0 0 0 0 -1.5239 1.7415 0.1437 S 0 0 0 0 0 0 -2.4047 0.5725 0.2716 O 0 0 0 0 0 0 -1.7255 2.9583 0.9441 O 0 0 0 0 0 0 0.0435 1.1673 0.5366 N 0 0 0 0 0 0 1.1905 1.8259 0.3147 C 0 0 0 0 0 0 1.4764 3.0220 1.0043 C 0 0 0 0 0 0 2.6764 3.7142 0.7512 C 0 0 0 0 0 0 3.5944 3.2122 -0.1919 C 0 0 0 0 0 0 3.3105 2.0194 -0.8855 C 0 0 0 0 0 0 2.1085 1.3269 -0.6363 C 0 0 0 0 0 0 1.7325 -0.1533 -1.5327 S 0 0 0 0 0 0 2.1455 0.1921 -3.2652 C 0 0 0 0 0 0 -0.5639 5.2349 -7.2578 H 0 0 0 0 0 0 -1.4989 5.4527 -5.7741 H 0 0 0 0 0 0 0.2737 5.3794 -5.7113 H 0 0 0 0 0 0 -1.5982 0.7944 -4.6974 H 0 0 0 0 0 0 -1.9384 0.2211 -2.2888 H 0 0 0 0 0 0 -0.7020 4.1881 -1.1621 H 0 0 0 0 0 0 -0.3535 4.7737 -3.5519 H 0 0 0 0 0 0 0.1218 0.2077 0.2315 H 0 0 0 0 0 0 0.7757 3.4094 1.7312 H 0 0 0 0 0 0 2.8924 4.6283 1.2857 H 0 0 0 0 0 0 4.5178 3.7409 -0.3815 H 0 0 0 0 0 0 4.0209 1.6381 -1.6030 H 0 0 0 0 0 0 1.8229 -0.6340 -3.8989 H 0 0 0 0 0 0 1.6449 1.0999 -3.6033 H 0 0 0 0 0 0 3.2204 0.3185 -3.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02877424 > -20.2223 > 5.98321e-05 > 1 > ZINC02877424-925 $$$$ ZINC02879179 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.6455 8.3573 1.1690 C 0 0 0 0 0 0 0.4484 7.8805 0.4005 O 0 0 0 0 0 0 0.6516 6.5184 0.3173 C 0 0 0 0 0 0 -0.1868 5.5581 0.9375 C 0 0 0 0 0 0 0.0801 4.1807 0.8067 C 0 0 0 0 0 0 1.1854 3.7355 0.0463 C 0 0 0 0 0 0 2.0304 4.6906 -0.5552 C 0 0 0 0 0 0 1.7645 6.0666 -0.4275 C 0 0 0 0 0 0 2.8188 7.1990 -1.1951 Cl 0 0 0 0 0 0 1.5008 2.2748 -0.0924 C 0 0 0 0 0 0 2.6687 1.8982 -0.1377 O 0 0 0 0 0 0 0.4218 1.4830 -0.2161 N 0 0 0 0 0 0 0.3395 0.0688 -0.3379 C 0 0 0 0 0 0 -0.9157 -0.5231 -0.0855 C 0 0 0 0 0 0 -1.0839 -1.9151 -0.1969 C 0 0 0 0 0 0 0.0007 -2.7296 -0.5708 C 0 0 0 0 0 0 1.2657 -2.1561 -0.8422 C 0 0 0 0 0 0 1.4239 -0.7558 -0.7253 C 0 0 0 0 0 0 2.4342 -2.9883 -1.2521 C 0 0 0 0 0 0 3.5421 -2.5245 -1.5250 O 0 0 0 0 0 0 2.1542 -4.3041 -1.2957 O 0 0 0 0 0 0 3.1730 -5.2154 -1.6681 C 0 0 0 0 0 0 -0.5596 8.0577 2.2144 H 0 0 0 0 0 0 -0.6565 9.4468 1.1393 H 0 0 0 0 0 0 -1.5976 8.0077 0.7678 H 0 0 0 0 0 0 -1.0405 5.8544 1.5271 H 0 0 0 0 0 0 -0.5630 3.4740 1.3112 H 0 0 0 0 0 0 2.8921 4.3667 -1.1222 H 0 0 0 0 0 0 -0.4559 1.9718 -0.1698 H 0 0 0 0 0 0 -1.7624 0.0826 0.2027 H 0 0 0 0 0 0 -2.0475 -2.3606 0.0041 H 0 0 0 0 0 0 -0.1529 -3.7965 -0.6509 H 0 0 0 0 0 0 2.3922 -0.3309 -0.9476 H 0 0 0 0 0 0 4.0150 -5.1603 -0.9768 H 0 0 0 0 0 0 2.7852 -6.2338 -1.6529 H 0 0 0 0 0 0 3.5352 -5.0029 -2.6749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC02879179 > 8.55623 > 0.000159724 > 1 > ZINC02879179-926 $$$$ ZINC02881430 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.6447 0.8321 0.8517 C 0 0 0 0 0 0 0.2799 0.4863 0.7594 C 0 0 0 0 0 0 -0.5984 1.2659 -0.0299 C 0 0 0 0 0 0 -0.0958 2.3895 -0.7255 C 0 0 0 0 0 0 1.2678 2.7291 -0.6319 C 0 0 0 0 0 0 2.1390 1.9534 0.1559 C 0 0 0 0 0 0 1.9653 4.3336 -1.6341 Br 0 0 0 0 0 0 -2.0147 0.9126 -0.1299 C 0 0 0 0 0 0 -3.3705 -0.5730 -0.3778 H 0 0 0 0 0 0 -2.9683 1.8488 -0.0417 N 0 0 0 0 0 0 -4.3043 1.5173 -0.1300 O 0 0 0 0 0 0 -5.0383 2.6343 0.0876 C 0 0 0 0 0 0 -4.5501 3.7427 0.3341 O 0 0 0 0 0 0 -6.5516 2.3896 0.0015 C 0 0 0 0 0 0 -6.9693 1.9392 -1.4163 C 0 0 0 0 0 0 -8.4814 1.6694 -1.4971 C 0 0 0 0 0 0 -9.2920 2.8966 -1.0525 C 0 0 0 0 0 0 -8.8836 3.3518 0.3570 C 0 0 0 0 0 0 -7.3725 3.6247 0.4370 C 0 0 0 0 0 0 2.3182 0.2411 1.4588 H 0 0 0 0 0 0 -0.0826 -0.3720 1.3108 H 0 0 0 0 0 0 -0.7355 2.9988 -1.3496 H 0 0 0 0 0 0 3.1843 2.2222 0.2235 H 0 0 0 0 0 0 -2.8373 2.8395 0.1712 H 0 0 0 0 0 0 -6.7757 1.5792 0.6958 H 0 0 0 0 0 0 -6.7023 2.7088 -2.1429 H 0 0 0 0 0 0 -6.4304 1.0378 -1.7101 H 0 0 0 0 0 0 -8.7391 0.8154 -0.8689 H 0 0 0 0 0 0 -8.7582 1.3944 -2.5160 H 0 0 0 0 0 0 -10.3584 2.6667 -1.0743 H 0 0 0 0 0 0 -9.1418 3.7136 -1.7600 H 0 0 0 0 0 0 -9.1604 2.5873 1.0845 H 0 0 0 0 0 0 -9.4390 4.2499 0.6313 H 0 0 0 0 0 0 -7.1095 3.9142 1.4557 H 0 0 0 0 0 0 -7.1281 4.4798 -0.1959 H 0 0 0 0 0 0 -2.3846 -0.3586 -0.3135 N 0 3 0 0 0 0 -1.6998 -1.0852 -0.4616 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 10 1 0 0 0 8 36 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 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 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 34 1 0 0 0 19 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC02881430 > -2.91976 > 8.63149e-05 > 1 > ZINC02881430-927 $$$$ ZINC02883078 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.9748 2.7714 4.9091 C 0 0 0 0 0 0 1.7726 3.3160 3.5080 C 0 0 0 0 0 0 1.7883 2.4360 2.4051 C 0 0 0 0 0 0 1.6013 2.9399 1.1057 C 0 0 0 0 0 0 1.4011 4.3159 0.8953 C 0 0 0 0 0 0 1.3851 5.1954 1.9957 C 0 0 0 0 0 0 1.5695 4.7027 3.3137 C 0 0 0 0 0 0 1.5634 5.5008 4.4375 O 0 0 0 0 0 0 1.3652 6.8974 4.2731 C 0 0 0 0 0 0 1.5867 1.8075 -0.2825 S 0 0 0 0 0 0 2.5198 0.7031 -0.0201 O 0 0 0 0 0 0 1.6121 2.5573 -1.5469 O 0 0 0 0 0 0 0.0268 1.0838 -0.1871 N 0 0 0 0 0 0 -1.1630 1.6722 0.0238 C 0 0 0 0 0 0 -1.4623 2.9241 -0.5575 C 0 0 0 0 0 0 -2.7082 3.5368 -0.3283 C 0 0 0 0 0 0 -3.6661 2.8991 0.4790 C 0 0 0 0 0 0 -3.3801 1.6467 1.0528 C 0 0 0 0 0 0 -2.1328 1.0256 0.8281 C 0 0 0 0 0 0 -1.8480 -0.3245 1.4654 C 0 0 0 0 0 0 -5.4523 3.7778 0.8124 Br 0 0 0 0 0 0 2.8450 3.2383 5.3713 H 0 0 0 0 0 0 1.1033 2.9901 5.5268 H 0 0 0 0 0 0 2.1293 1.6924 4.9054 H 0 0 0 0 0 0 1.9423 1.3754 2.5398 H 0 0 0 0 0 0 1.2589 4.6884 -0.1086 H 0 0 0 0 0 0 1.2283 6.2450 1.8004 H 0 0 0 0 0 0 2.1539 7.3435 3.6658 H 0 0 0 0 0 0 0.3950 7.1124 3.8232 H 0 0 0 0 0 0 1.3890 7.3809 5.2496 H 0 0 0 0 0 0 0.0833 0.1096 0.0559 H 0 0 0 0 0 0 -0.7463 3.4218 -1.1952 H 0 0 0 0 0 0 -2.9333 4.4935 -0.7754 H 0 0 0 0 0 0 -4.1292 1.1699 1.6676 H 0 0 0 0 0 0 -0.9626 -0.2684 2.0997 H 0 0 0 0 0 0 -2.6813 -0.6567 2.0853 H 0 0 0 0 0 0 -1.6807 -1.0805 0.6976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02883078 > -18.0553 > 0.000122746 > 1 > ZINC02883078-928 $$$$ ZINC02884342 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.4651 1.3965 1.8592 C 0 0 0 0 0 0 2.4245 2.8006 1.2546 C 0 0 0 0 0 0 1.0726 3.1086 0.9527 O 0 0 0 0 0 0 0.7726 4.3454 0.4167 C 0 0 0 0 0 0 1.7544 5.3311 0.1359 C 0 0 0 0 0 0 1.3877 6.5853 -0.3907 C 0 0 0 0 0 0 0.0356 6.8817 -0.6488 C 0 0 0 0 0 0 -0.9497 5.9127 -0.3763 C 0 0 0 0 0 0 -0.5837 4.6559 0.1467 C 0 0 0 0 0 0 -1.8970 3.4698 0.4815 S 0 0 0 0 0 0 -1.6289 2.2128 -0.2316 O 0 0 0 0 0 0 -3.2066 4.1329 0.3807 O 0 0 0 0 0 0 -1.7013 3.0824 2.1502 N 0 0 0 0 0 0 -1.4727 3.9168 3.1772 C 0 0 0 0 0 0 -2.0398 5.2097 3.2183 C 0 0 0 0 0 0 -1.7703 6.0681 4.3015 C 0 0 0 0 0 0 -0.9372 5.6385 5.3511 C 0 0 0 0 0 0 -0.3771 4.3477 5.3196 C 0 0 0 0 0 0 -0.6462 3.4879 4.2371 C 0 0 0 0 0 0 -0.6033 6.6914 6.6749 Cl 0 0 0 0 0 0 -0.3565 8.2332 -1.2102 C 0 0 0 0 0 0 1.8732 1.3469 2.7730 H 0 0 0 0 0 0 2.0656 0.6608 1.1605 H 0 0 0 0 0 0 3.4867 1.1058 2.1042 H 0 0 0 0 0 0 3.0338 2.8302 0.3499 H 0 0 0 0 0 0 2.8310 3.5183 1.9690 H 0 0 0 0 0 0 2.8027 5.1530 0.3185 H 0 0 0 0 0 0 2.1531 7.3211 -0.5941 H 0 0 0 0 0 0 -1.9925 6.1218 -0.5669 H 0 0 0 0 0 0 -1.3148 2.1578 2.2441 H 0 0 0 0 0 0 -2.6912 5.5533 2.4277 H 0 0 0 0 0 0 -2.2060 7.0559 4.3291 H 0 0 0 0 0 0 0.2595 4.0188 6.1276 H 0 0 0 0 0 0 -0.2049 2.5020 4.2260 H 0 0 0 0 0 0 -0.4975 8.9511 -0.4018 H 0 0 0 0 0 0 0.4155 8.6157 -1.8787 H 0 0 0 0 0 0 -1.2866 8.1675 -1.7760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02884342 > 4.14707 > 0.000122065 > 1 > ZINC02884342-929 $$$$ ZINC02885171 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.3212 0.8602 -0.1927 C 0 0 0 0 0 0 6.1243 -0.0950 -0.2633 C 0 0 0 0 0 0 4.5488 0.8078 -0.1944 S 0 0 0 0 0 0 3.3446 -0.5003 -0.3004 C 0 0 0 0 0 0 3.7875 -1.7428 -0.3716 N 0 0 0 0 0 0 2.8505 -2.7006 -0.4415 C 0 0 0 0 0 0 1.4786 -2.4199 -0.4414 C 0 0 0 0 0 0 1.1250 -1.0490 -0.3700 C 0 0 0 0 0 0 2.0879 -0.0983 -0.2911 N 0 0 0 0 0 0 -0.3025 -0.5448 -0.3700 C 0 0 0 0 0 0 -1.2675 -1.2559 -0.6456 O 0 0 0 0 0 0 -0.3871 0.7526 -0.0397 N 0 0 0 0 0 0 -1.4954 1.6282 0.0858 C 0 0 0 0 0 0 -2.8462 1.2155 -0.0106 C 0 0 0 0 0 0 -3.8837 2.1549 0.1314 C 0 0 0 0 0 0 -3.5809 3.5067 0.3724 C 0 0 0 0 0 0 -2.2397 3.9216 0.4739 C 0 0 0 0 0 0 -1.1855 2.9849 0.3326 C 0 0 0 0 0 0 0.1528 3.3132 0.4225 O 0 0 0 0 0 0 0.5004 4.6717 0.6453 C 0 0 0 0 0 0 0.3574 -3.7367 -0.5112 Cl 0 0 0 0 0 0 7.3100 1.5658 -1.0239 H 0 0 0 0 0 0 7.3116 1.4340 0.7343 H 0 0 0 0 0 0 8.2615 0.3101 -0.2349 H 0 0 0 0 0 0 6.1622 -0.8051 0.5635 H 0 0 0 0 0 0 6.1605 -0.6740 -1.1868 H 0 0 0 0 0 0 3.2064 -3.7190 -0.4929 H 0 0 0 0 0 0 0.5320 1.1649 0.0907 H 0 0 0 0 0 0 -3.1153 0.1860 -0.1905 H 0 0 0 0 0 0 -4.9130 1.8348 0.0556 H 0 0 0 0 0 0 -4.3790 4.2269 0.4814 H 0 0 0 0 0 0 -2.0468 4.9662 0.6619 H 0 0 0 0 0 0 1.5860 4.7634 0.6788 H 0 0 0 0 0 0 0.1405 5.3130 -0.1604 H 0 0 0 0 0 0 0.1100 5.0322 1.5980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02885171 > -86.8986 > 0.000107794 > 1 > ZINC02885171-930 $$$$ ZINC02887392 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7878 -2.6585 2.7423 C 0 0 0 0 0 0 1.4894 -2.7806 1.9821 C 0 0 0 0 0 0 0.5782 -3.9217 2.0701 C 0 0 0 0 0 0 0.5693 -5.1246 2.8261 C 0 0 0 0 0 0 -0.4299 -6.0130 2.6690 N 0 0 0 0 0 0 -1.4066 -5.7507 1.8077 C 0 0 0 0 0 0 -1.5598 -4.6803 1.0369 N 0 0 0 0 0 0 -0.5463 -3.7873 1.2000 C 0 0 0 0 0 0 -0.5028 -2.2773 0.3262 S 0 0 0 0 0 0 0.9939 -1.8233 1.1072 C 0 0 0 0 0 0 1.5343 -0.4949 0.7645 C 0 0 0 0 0 0 2.4248 0.0534 1.4150 O 0 0 0 0 0 0 0.9676 0.0559 -0.3243 O 0 0 0 0 0 0 1.3985 1.3330 -0.7599 C 0 0 0 0 0 0 1.5301 -5.3962 3.7300 N 0 0 0 0 0 0 1.7370 -6.3319 4.6761 C 0 0 0 0 0 0 1.4720 -7.6977 4.4426 C 0 0 0 0 0 0 1.7196 -8.6560 5.4442 C 0 0 0 0 0 0 2.2453 -8.2617 6.6989 C 0 0 0 0 0 0 2.5161 -6.8976 6.9213 C 0 0 0 0 0 0 2.2683 -5.9390 5.9206 C 0 0 0 0 0 0 2.5182 -9.1284 7.7340 O 0 0 0 0 0 0 2.2361 -10.5071 7.5436 C 0 0 0 0 0 0 2.6319 -2.2183 3.7278 H 0 0 0 0 0 0 3.2787 -3.6219 2.8730 H 0 0 0 0 0 0 3.5178 -2.0405 2.2205 H 0 0 0 0 0 0 -2.1777 -6.5029 1.7282 H 0 0 0 0 0 0 2.4597 1.3199 -1.0117 H 0 0 0 0 0 0 0.8408 1.6305 -1.6477 H 0 0 0 0 0 0 1.2336 2.0835 0.0143 H 0 0 0 0 0 0 2.1136 -4.5840 3.8464 H 0 0 0 0 0 0 1.0754 -8.0208 3.4913 H 0 0 0 0 0 0 1.4969 -9.6873 5.2208 H 0 0 0 0 0 0 2.9180 -6.5851 7.8736 H 0 0 0 0 0 0 2.4845 -4.9012 6.1263 H 0 0 0 0 0 0 1.1758 -10.6740 7.3491 H 0 0 0 0 0 0 2.8246 -10.9250 6.7258 H 0 0 0 0 0 0 2.4950 -11.0556 8.4492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 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 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02887392 > -37.9298 > 7.71666e-05 > 1 > ZINC02887392-931 $$$$ ZINC02887396 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.6781 3.0974 6.0845 C 0 0 0 0 0 0 -6.1259 2.6709 6.0526 C 0 0 0 0 0 0 -6.7009 1.7676 5.0558 C 0 0 0 0 0 0 -6.1710 1.0469 3.9518 C 0 0 0 0 0 0 -6.9832 0.2972 3.1832 N 0 0 0 0 0 0 -8.2772 0.2283 3.4752 C 0 0 0 0 0 0 -8.9295 0.8155 4.4717 N 0 0 0 0 0 0 -8.1040 1.5765 5.2404 C 0 0 0 0 0 0 -8.6920 2.4538 6.6294 S 0 0 0 0 0 0 -7.0916 3.0716 6.9664 C 0 0 0 0 0 0 -6.9573 3.9132 8.1698 C 0 0 0 0 0 0 -5.8691 4.1935 8.6735 O 0 0 0 0 0 0 -8.1325 4.3484 8.6597 O 0 0 0 0 0 0 -8.1420 5.1668 9.8157 C 0 0 0 0 0 0 -4.8608 1.0933 3.6438 N 0 0 0 0 0 0 -4.0960 0.7426 2.5901 C 0 0 0 0 0 0 -4.2661 -0.4900 1.9254 C 0 0 0 0 0 0 -3.4352 -0.8317 0.8427 C 0 0 0 0 0 0 -2.4230 0.0504 0.4187 C 0 0 0 0 0 0 -2.2325 1.2881 1.0813 C 0 0 0 0 0 0 -3.0733 1.6169 2.1646 C 0 0 0 0 0 0 -1.2668 2.2103 0.7392 O 0 0 0 0 0 0 -0.4155 1.9130 -0.3578 C 0 0 0 0 0 0 -4.0574 2.3575 6.5913 H 0 0 0 0 0 0 -4.2760 3.2500 5.0840 H 0 0 0 0 0 0 -4.5320 4.0495 6.5932 H 0 0 0 0 0 0 -8.8741 -0.3904 2.8213 H 0 0 0 0 0 0 -9.1671 5.4282 10.0776 H 0 0 0 0 0 0 -7.6951 4.6463 10.6638 H 0 0 0 0 0 0 -7.5877 6.0902 9.6426 H 0 0 0 0 0 0 -4.3973 1.7337 4.2671 H 0 0 0 0 0 0 -5.0339 -1.1813 2.2416 H 0 0 0 0 0 0 -3.5763 -1.7755 0.3376 H 0 0 0 0 0 0 -1.8063 -0.2474 -0.4153 H 0 0 0 0 0 0 -2.9224 2.5632 2.6620 H 0 0 0 0 0 0 0.1720 1.0125 -0.1738 H 0 0 0 0 0 0 0.2826 2.7370 -0.5049 H 0 0 0 0 0 0 -0.9828 1.7931 -1.2818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 15 1 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 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02887396 > -28.5505 > 4.64658e-05 > 1 > ZINC02887396-932 $$$$ ZINC02889026 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.7673 4.1608 1.5007 C 0 0 0 0 0 0 5.5907 5.1443 1.4013 C 0 0 0 0 0 0 4.7329 4.9545 0.1334 C 0 0 2 0 0 0 5.3617 4.9914 -0.7566 H 0 0 0 0 0 0 3.6604 6.0337 -0.0124 C 0 0 0 0 0 0 3.9324 7.2310 -0.0114 O 0 0 0 0 0 0 2.4185 5.5656 -0.1434 N 0 0 0 0 0 0 2.2135 4.2059 -0.1002 C 0 0 0 0 0 0 1.0161 3.7442 -0.2212 N 0 0 0 0 0 0 1.0065 2.3905 -0.1483 N 0 0 0 0 0 0 -0.1740 1.6474 -0.2239 C 0 0 0 0 0 0 -1.3919 2.2105 -0.3347 C 0 0 0 0 0 0 0.0071 0.1875 -0.1141 C 0 0 0 0 0 0 1.0597 -0.4597 -0.8019 C 0 0 0 0 0 0 1.2281 -1.8553 -0.7064 C 0 0 0 0 0 0 0.3425 -2.6193 0.0753 C 0 0 0 0 0 0 -0.7131 -1.9881 0.7580 C 0 0 0 0 0 0 -0.8814 -0.5925 0.6605 C 0 0 0 0 0 0 0.5845 -4.6186 0.2139 Br 0 0 0 0 0 0 3.8235 3.3985 0.1383 S 0 0 0 0 0 0 6.4243 3.1274 1.5571 H 0 0 0 0 0 0 7.4294 4.2480 0.6386 H 0 0 0 0 0 0 7.3612 4.3576 2.3937 H 0 0 0 0 0 0 5.9878 6.1610 1.4179 H 0 0 0 0 0 0 4.9629 5.0546 2.2890 H 0 0 0 0 0 0 1.6418 6.1961 -0.2527 H 0 0 0 0 0 0 1.8985 1.9307 0.0174 H 0 0 0 0 0 0 -1.5185 3.2815 -0.3900 H 0 0 0 0 0 0 -2.2875 1.6093 -0.3764 H 0 0 0 0 0 0 1.7353 0.1128 -1.4205 H 0 0 0 0 0 0 2.0324 -2.3440 -1.2360 H 0 0 0 0 0 0 -1.3922 -2.5770 1.3566 H 0 0 0 0 0 0 -1.6916 -0.1188 1.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02889026 > 3_R_20_5_2_4 > -19.1887 > 5.69967e-05 > 1 > 3_R_20_5_2_4 > 3_R_20_5_2_4 > ZINC02889026-933 $$$$ ZINC02889051 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0240 1.6638 -0.4561 C 0 0 0 0 0 0 -0.1333 0.7553 -0.0155 C 0 0 0 0 0 0 -1.1839 0.5940 -1.1244 C 0 0 0 0 0 0 -0.7601 1.2469 1.2816 C 0 0 0 0 0 0 -1.4110 2.4986 1.3358 C 0 0 0 0 0 0 -1.9786 2.9545 2.5406 C 0 0 0 0 0 0 -1.8992 2.1642 3.7038 C 0 0 0 0 0 0 -1.2606 0.9101 3.6517 C 0 0 0 0 0 0 -0.6911 0.4540 2.4470 C 0 0 0 0 0 0 -2.4786 2.6355 4.9551 C 0 0 0 0 0 0 -3.5917 2.1297 5.5822 C 0 0 0 0 0 0 -4.0175 2.9311 7.0629 S 0 0 0 0 0 0 -2.6460 4.0151 6.8991 C 0 0 0 0 0 0 -1.8982 3.7383 5.7129 C 0 0 0 0 0 0 -0.7669 4.5799 5.5415 C 0 0 0 0 0 0 -0.4893 5.5310 6.4551 N 0 0 0 0 0 0 -1.2869 5.6723 7.5088 C 0 0 0 0 0 0 -2.3745 4.9770 7.8229 N 0 0 0 0 0 0 0.0736 4.4700 4.5004 N 0 0 0 0 0 0 1.1419 5.3806 4.1326 C 0 0 0 0 0 0 1.9677 4.7719 2.9982 C 0 0 0 0 0 0 1.1119 4.5617 1.8921 O 0 0 0 0 0 0 1.7853 1.7264 0.3219 H 0 0 0 0 0 0 1.5040 1.2790 -1.3562 H 0 0 0 0 0 0 0.6807 2.6760 -0.6714 H 0 0 0 0 0 0 0.2873 -0.2338 0.1730 H 0 0 0 0 0 0 -0.7388 0.1850 -2.0316 H 0 0 0 0 0 0 -1.9774 -0.0858 -0.8121 H 0 0 0 0 0 0 -1.6473 1.5459 -1.3845 H 0 0 0 0 0 0 -1.4691 3.1233 0.4567 H 0 0 0 0 0 0 -2.4668 3.9183 2.5703 H 0 0 0 0 0 0 -1.1980 0.2989 4.5404 H 0 0 0 0 0 0 -0.1988 -0.5072 2.4259 H 0 0 0 0 0 0 -4.2072 1.3116 5.2370 H 0 0 0 0 0 0 -1.0124 6.4533 8.2027 H 0 0 0 0 0 0 -0.2112 3.8518 3.7471 H 0 0 0 0 0 0 0.7144 6.3379 3.8309 H 0 0 0 0 0 0 1.7761 5.5703 4.9999 H 0 0 0 0 0 0 2.7810 5.4409 2.7133 H 0 0 0 0 0 0 2.4146 3.8262 3.3098 H 0 0 0 0 0 0 1.5628 4.0286 1.2554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC02889051 > -52.1075 > 0.000125978 > 1 > ZINC02889051-934 $$$$ ZINC02889052 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.7394 -2.3122 0.0413 C 0 0 0 0 0 0 0.7539 -0.7944 0.0520 C 0 0 0 0 0 0 -0.3181 -0.0952 0.6455 C 0 0 0 0 0 0 -0.3172 1.3115 0.6826 C 0 0 0 0 0 0 0.7555 2.0303 0.1237 C 0 0 0 0 0 0 1.8149 1.3367 -0.4936 C 0 0 0 0 0 0 1.8272 -0.0729 -0.5228 C 0 0 0 0 0 0 3.0030 -0.7927 -1.1589 C 0 0 0 0 0 0 0.7871 3.4840 0.2180 C 0 0 0 0 0 0 -0.0249 4.3785 -0.4367 C 0 0 0 0 0 0 0.3002 6.0480 -0.0772 S 0 0 0 0 0 0 1.5853 5.5874 1.0278 C 0 0 0 0 0 0 1.7336 4.1682 1.0899 C 0 0 0 0 0 0 2.7507 3.7361 1.9804 C 0 0 0 0 0 0 3.4762 4.6382 2.6663 N 0 0 0 0 0 0 3.2252 5.9340 2.4994 C 0 0 0 0 0 0 2.3147 6.5062 1.7178 N 0 0 0 0 0 0 3.0355 2.4361 2.1733 N 0 0 0 0 0 0 3.9223 1.8648 3.1777 C 0 0 0 0 0 0 4.2396 0.4120 2.8214 C 0 0 0 0 0 0 4.8148 0.4652 1.5382 O 0 0 0 0 0 0 1.6210 -2.7059 0.5476 H 0 0 0 0 0 0 -0.1412 -2.7069 0.5486 H 0 0 0 0 0 0 0.7313 -2.6859 -0.9827 H 0 0 0 0 0 0 -1.1447 -0.6345 1.0852 H 0 0 0 0 0 0 -1.1341 1.8370 1.1559 H 0 0 0 0 0 0 2.6336 1.8939 -0.9269 H 0 0 0 0 0 0 3.5295 -1.3904 -0.4140 H 0 0 0 0 0 0 2.6658 -1.4506 -1.9597 H 0 0 0 0 0 0 3.7200 -0.0894 -1.5833 H 0 0 0 0 0 0 -0.8126 4.1399 -1.1368 H 0 0 0 0 0 0 3.8403 6.6090 3.0761 H 0 0 0 0 0 0 2.4099 1.7910 1.6994 H 0 0 0 0 0 0 4.8428 2.4486 3.2416 H 0 0 0 0 0 0 3.4435 1.9223 4.1563 H 0 0 0 0 0 0 4.9365 -0.0343 3.5323 H 0 0 0 0 0 0 3.3368 -0.2009 2.8035 H 0 0 0 0 0 0 4.4804 1.2679 1.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC02889052 > -54.4398 > 5.32176e-05 > 1 > ZINC02889052-935 $$$$ ZINC02911259 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.4842 -4.0468 0.1494 C 0 0 0 0 0 0 0.8853 -4.7858 -0.9798 C 0 0 0 0 0 0 1.2398 -4.0856 -2.1451 C 0 0 0 0 0 0 1.2077 -2.6820 -2.2145 C 0 0 0 0 0 0 0.7885 -1.9318 -1.0835 C 0 0 0 0 0 0 0.4351 -2.6366 0.0948 C 0 0 0 0 0 0 0.6716 -0.4372 -1.0927 C 0 0 0 0 0 0 0.0127 0.1610 -1.9402 O 0 0 0 0 0 0 1.3172 0.1789 -0.0999 N 0 0 0 0 0 0 1.3439 1.6123 0.1382 C 0 0 0 0 0 0 1.3037 1.8669 1.6494 C 0 0 0 0 0 0 2.2947 1.0751 2.2828 O 0 0 0 0 0 0 1.6802 -2.3040 -3.5571 C 0 0 0 0 0 0 1.9005 -1.0506 -4.1665 C 0 0 0 0 0 0 2.3779 -1.0052 -5.4947 C 0 0 0 0 0 0 2.6419 -2.1965 -6.2061 C 0 0 0 0 0 0 2.4355 -3.4496 -5.5946 C 0 0 0 0 0 0 1.9581 -3.4776 -4.2722 C 0 0 0 0 0 0 1.6965 -4.7156 -3.4447 C 0 0 0 0 0 0 3.3672 -2.1000 -8.2165 I 0 0 0 0 0 0 0.2034 -4.5613 1.0571 H 0 0 0 0 0 0 0.9196 -5.8651 -0.9495 H 0 0 0 0 0 0 0.1026 -2.0906 0.9662 H 0 0 0 0 0 0 1.8376 -0.3757 0.5656 H 0 0 0 0 0 0 2.2602 2.0174 -0.2929 H 0 0 0 0 0 0 0.5094 2.1192 -0.3507 H 0 0 0 0 0 0 1.4770 2.9232 1.8615 H 0 0 0 0 0 0 0.3228 1.6114 2.0540 H 0 0 0 0 0 0 2.3093 1.2834 3.2061 H 0 0 0 0 0 0 1.7171 -0.1254 -3.6457 H 0 0 0 0 0 0 2.5440 -0.0505 -5.9710 H 0 0 0 0 0 0 2.6431 -4.3633 -6.1311 H 0 0 0 0 0 0 0.9125 -5.3315 -3.8858 H 0 0 0 0 0 0 2.6045 -5.3028 -3.3063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02911259 > 15.5739 > 9.35696e-05 > 1 > ZINC02911259-936 $$$$ ZINC02918490 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.9400 -0.9793 8.7489 C 0 0 0 0 0 0 1.5423 0.2340 8.3711 C 0 0 0 0 0 0 1.2657 0.8089 7.1151 C 0 0 0 0 0 0 0.3677 0.1644 6.2166 C 0 0 0 0 0 0 -0.2252 -1.0559 6.6109 C 0 0 0 0 0 0 0.0568 -1.6238 7.8665 C 0 0 0 0 0 0 -0.8088 -3.3676 8.3995 Br 0 0 0 0 0 0 0.0096 0.6832 4.8808 C 0 0 0 0 0 0 0.3292 1.8664 4.4743 N 0 0 0 0 0 0 -0.0156 2.3265 3.2195 N 0 0 0 0 0 0 0.8334 3.0804 2.5047 C 0 0 0 0 0 0 1.9874 3.3702 2.8245 O 0 0 0 0 0 0 0.2020 3.5590 1.1973 C 0 0 1 0 0 0 0.1546 4.6481 1.2225 H 0 0 0 0 0 0 0.9374 3.0715 -0.0910 C 0 0 2 0 0 0 1.9652 3.4360 -0.1357 H 0 0 0 0 0 0 0.0863 3.5736 -1.2893 C 0 0 0 0 0 0 -1.3475 2.9564 -1.2235 C 0 0 0 0 0 0 -1.4733 2.0337 0.0196 C 0 0 2 0 0 0 -2.4445 1.5381 0.0662 H 0 0 0 0 0 0 -1.2235 2.9451 1.2628 C 0 0 1 0 0 0 -1.9782 3.7301 1.3196 H 0 0 0 0 0 0 -1.2092 2.2019 2.5990 C 0 0 0 0 0 0 -2.1932 1.5851 3.0120 O 0 0 0 0 0 0 -0.3406 1.0171 -0.0830 C 0 0 0 0 0 0 0.8914 1.5475 -0.1393 C 0 0 0 0 0 0 1.8981 1.9806 6.8118 O 0 0 0 0 0 0 1.1555 -1.4168 9.7126 H 0 0 0 0 0 0 2.2247 0.7281 9.0477 H 0 0 0 0 0 0 -0.9110 -1.5704 5.9536 H 0 0 0 0 0 0 -0.5512 0.0170 4.2232 H 0 0 0 0 0 0 0.0314 4.6632 -1.2892 H 0 0 0 0 0 0 0.5663 3.2952 -2.2288 H 0 0 0 0 0 0 -2.0998 3.7459 -1.1914 H 0 0 0 0 0 0 -1.5466 2.3858 -2.1320 H 0 0 0 0 0 0 -0.5452 -0.0442 -0.1118 H 0 0 0 0 0 0 1.7992 0.9656 -0.2181 H 0 0 0 0 0 0 1.6674 2.3008 5.9460 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC02918490 > 13_S_11_21_15_14 > 15_R_13_26_17_16 > 19_S_21_25_18_20 > 21_R_23_13_19_22 > 60.7425 > 0.000101776 > 1 > 13_S_11_21_15_14 > 15_R_13_26_17_16 > 19_S_21_25_18_20 > 21_R_23_13_19_22 > 13_S_11_21_15_14 > 15_R_13_26_17_16 > 19_S_21_25_18_20 > 21_R_23_13_19_22 > ZINC02918490-937 $$$$ ZINC02930611 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.0094 -0.5910 1.0604 C 0 0 0 0 0 0 -0.0707 -0.0261 -0.0349 C 0 0 1 0 0 0 0.9461 -0.3460 0.1870 H 0 0 0 0 0 0 -0.4332 -0.5273 -1.4427 C 0 0 0 0 0 0 -1.0230 0.2326 -2.2081 O 0 0 0 0 0 0 -0.0742 -1.9283 -1.8199 C 0 0 0 0 0 0 0.6771 -2.7859 -0.9759 C 0 0 0 0 0 0 0.9927 -4.0968 -1.3874 C 0 0 0 0 0 0 0.5687 -4.5688 -2.6426 C 0 0 0 0 0 0 -0.1727 -3.7271 -3.4900 C 0 0 0 0 0 0 -0.4904 -2.4165 -3.0821 C 0 0 0 0 0 0 0.9587 -6.1722 -3.1383 Cl 0 0 0 0 0 0 -0.0315 1.4623 -0.0302 N 0 3 0 0 0 0 -1.1768 2.1993 0.0332 C 0 0 0 0 0 0 -1.1375 3.6104 0.0561 C 0 0 0 0 0 0 0.1086 4.2720 0.0137 C 0 0 0 0 0 0 1.2835 3.4812 -0.0239 C 0 0 0 0 0 0 1.1801 2.0756 -0.0506 C 0 0 0 0 0 0 0.1191 5.6946 0.0319 N 0 0 0 0 0 0 1.1017 6.5306 -0.3524 C 0 0 0 0 0 0 2.1840 6.1592 -0.7964 O 0 0 0 0 0 0 0.8103 8.0191 -0.2251 C 0 0 0 0 0 0 -2.0638 -0.4516 0.8170 H 0 0 0 0 0 0 -0.8616 -1.6632 1.1938 H 0 0 0 0 0 0 -0.8234 -0.1224 2.0278 H 0 0 0 0 0 0 1.0299 -2.4795 -0.0038 H 0 0 0 0 0 0 1.5634 -4.7503 -0.7423 H 0 0 0 0 0 0 -0.4967 -4.0907 -4.4553 H 0 0 0 0 0 0 -1.0614 -1.7913 -3.7560 H 0 0 0 0 0 0 -2.1074 1.6518 0.0324 H 0 0 0 0 0 0 -2.0651 4.1694 0.0823 H 0 0 0 0 0 0 2.2688 3.9331 -0.0410 H 0 0 0 0 0 0 2.0524 1.4397 -0.0919 H 0 0 0 0 0 0 -0.7311 6.1597 0.3147 H 0 0 0 0 0 0 0.5782 8.2821 0.8069 H 0 0 0 0 0 0 1.6788 8.6027 -0.5334 H 0 0 0 0 0 0 -0.0283 8.3043 -0.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 1 13 1 M END > ZINC02930611 > 2_S_13_4_1_3 > 24.1938 > 8.26087e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC02930611-938 $$$$ ZINC02940296 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.0420 11.7294 0.9898 C 0 0 0 0 0 0 6.3270 11.4074 -0.1808 C 0 0 0 0 0 0 5.5179 10.2554 -0.2253 C 0 0 0 0 0 0 5.4397 9.4059 0.9048 C 0 0 0 0 0 0 6.1292 9.7497 2.0848 C 0 0 0 0 0 0 6.9350 10.9034 2.1259 C 0 0 0 0 0 0 6.0148 8.9675 3.1855 F 0 0 0 0 0 0 4.6420 8.2371 0.9215 N 0 0 0 0 0 0 4.6829 7.2535 0.0127 C 0 0 0 0 0 0 5.4478 7.2501 -0.9489 O 0 0 0 0 0 0 3.7401 6.0694 0.2421 C 0 0 0 0 0 0 4.4418 4.7114 0.0270 C 0 0 0 0 0 0 3.5818 3.5783 0.3948 N 0 0 0 0 0 0 3.4341 3.1301 1.6495 C 0 0 0 0 0 0 3.9644 3.6055 2.6527 O 0 0 0 0 0 0 2.4823 1.9361 1.7058 C 0 0 1 0 0 0 3.0088 1.0613 2.0890 H 0 0 0 0 0 0 1.1304 2.1888 2.4352 C 0 0 1 0 0 0 1.1907 2.6206 3.4355 H 0 0 0 0 0 0 0.3608 3.0255 1.3984 C 0 0 0 0 0 0 0.5055 1.9578 0.3002 C 0 0 1 0 0 0 -0.0020 2.1798 -0.6401 H 0 0 0 0 0 0 2.0499 1.7762 0.2287 C 0 0 1 0 0 0 2.3395 0.8138 -0.1947 H 0 0 0 0 0 0 2.8144 2.8997 -0.4708 C 0 0 0 0 0 0 2.7036 3.1249 -1.6743 O 0 0 0 0 0 0 -0.0396 0.7644 1.0602 C 0 0 0 0 0 0 0.3339 0.9024 2.3362 C 0 0 0 0 0 0 4.7891 10.0052 -1.3393 F 0 0 0 0 0 0 7.6605 12.6148 1.0194 H 0 0 0 0 0 0 6.3860 12.0474 -1.0490 H 0 0 0 0 0 0 7.4684 11.1509 3.0320 H 0 0 0 0 0 0 4.1416 8.0537 1.7761 H 0 0 0 0 0 0 2.8991 6.1673 -0.4453 H 0 0 0 0 0 0 3.3319 6.1216 1.2522 H 0 0 0 0 0 0 5.3613 4.6709 0.6146 H 0 0 0 0 0 0 4.7578 4.6198 -1.0146 H 0 0 0 0 0 0 -0.6794 3.2020 1.6834 H 0 0 0 0 0 0 0.8070 3.9928 1.1622 H 0 0 0 0 0 0 -0.5984 -0.0478 0.6166 H 0 0 0 0 0 0 0.1457 0.2270 3.1591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 29 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 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 25 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 23 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02940296 > 16_S_14_23_18_17 > 18_S_16_28_20_19 > 21_R_23_27_20_22 > 23_R_25_16_21_24 > 61.607 > 0.000169688 > 1 > 16_S_14_23_18_17 > 18_S_16_28_20_19 > 21_R_23_27_20_22 > 23_R_25_16_21_24 > 16_S_14_23_18_17 > 18_S_16_28_20_19 > 21_R_23_27_20_22 > 23_R_25_16_21_24 > ZINC02940296-939 $$$$ ZINC02951169 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2295 5.8955 -0.6681 C 0 0 0 0 0 0 -2.5796 5.3566 -0.2242 C 0 0 0 0 0 0 -3.6859 6.2319 -0.1851 C 0 0 0 0 0 0 -4.9499 5.7646 0.2185 C 0 0 0 0 0 0 -5.1149 4.4190 0.5900 C 0 0 0 0 0 0 -4.0172 3.5391 0.5538 C 0 0 0 0 0 0 -2.7415 3.9954 0.1380 C 0 0 0 0 0 0 -1.5949 3.1525 0.1075 N 0 0 0 0 0 0 -1.5249 1.8126 0.0435 C 0 0 0 0 0 0 -2.4863 1.0618 -0.1001 O 0 0 0 0 0 0 -0.1288 1.2607 0.0489 C 0 0 0 0 0 0 0.8805 1.8265 0.8566 C 0 0 0 0 0 0 2.1784 1.2820 0.8572 C 0 0 0 0 0 0 2.4965 0.1514 0.0607 C 0 0 0 0 0 0 1.4746 -0.4362 -0.7334 C 0 0 0 0 0 0 0.1783 0.1265 -0.7299 C 0 0 0 0 0 0 1.7277 -1.6240 -1.5731 N 0 3 0 0 0 0 1.1730 -1.6698 -2.6675 O 0 0 0 0 0 0 2.4394 -2.5209 -1.1327 O 0 5 0 0 0 0 3.7664 -0.3875 0.0092 O 0 0 0 0 0 0 4.7582 0.0999 0.9013 C 0 0 0 0 0 0 -6.6623 3.8516 1.0986 Cl 0 0 0 0 0 0 -0.8544 5.3313 -1.5228 H 0 0 0 0 0 0 -1.2983 6.9416 -0.9683 H 0 0 0 0 0 0 -0.5047 5.8292 0.1435 H 0 0 0 0 0 0 -3.5742 7.2694 -0.4653 H 0 0 0 0 0 0 -5.7948 6.4373 0.2474 H 0 0 0 0 0 0 -4.1795 2.5160 0.8584 H 0 0 0 0 0 0 -0.7058 3.6212 0.0737 H 0 0 0 0 0 0 0.6676 2.6740 1.4927 H 0 0 0 0 0 0 2.9187 1.7560 1.4833 H 0 0 0 0 0 0 -0.5950 -0.3283 -1.3346 H 0 0 0 0 0 0 5.0046 1.1418 0.6935 H 0 0 0 0 0 0 4.4454 -0.0001 1.9416 H 0 0 0 0 0 0 5.6700 -0.4840 0.7755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02951169 > 27.9639 > 0.000121704 > 1 > ZINC02951169-940 $$$$ ZINC02986127 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.0070 -2.2532 0.4871 C 0 0 0 0 0 0 -4.7812 -2.9688 0.5344 O 0 0 0 0 0 0 -3.5967 -2.2851 0.3456 C 0 0 0 0 0 0 -3.5544 -0.9014 0.0334 C 0 0 0 0 0 0 -2.3285 -0.2437 -0.1801 C 0 0 0 0 0 0 -1.1129 -0.9535 -0.0828 C 0 0 0 0 0 0 -1.1513 -2.3321 0.2099 C 0 0 0 0 0 0 -2.3738 -3.0035 0.4393 C 0 0 0 0 0 0 -2.3401 -4.4429 0.7680 N 0 3 0 0 0 0 -1.4986 -5.1337 0.2012 O 0 0 0 0 0 0 -3.1111 -4.8732 1.6198 O 0 5 0 0 0 0 0.2065 -0.2808 -0.3303 C 0 0 0 0 0 0 1.1332 -0.9030 -0.8422 O 0 0 0 0 0 0 0.2893 0.9782 0.1321 N 0 0 0 0 0 0 1.3728 1.8955 0.0452 C 0 0 0 0 0 0 1.3724 2.9878 0.9364 C 0 0 0 0 0 0 2.4029 3.9465 0.8970 C 0 0 0 0 0 0 3.4550 3.8370 -0.0458 C 0 0 0 0 0 0 3.4464 2.7489 -0.9467 C 0 0 0 0 0 0 2.4162 1.7895 -0.9047 C 0 0 0 0 0 0 4.7007 2.5825 -2.1228 Cl 0 0 0 0 0 0 4.4940 4.7393 -0.1425 O 0 0 0 0 0 0 4.5387 5.8234 0.7728 C 0 0 0 0 0 0 -6.1780 -1.8188 -0.4987 H 0 0 0 0 0 0 -6.8293 -2.9392 0.6901 H 0 0 0 0 0 0 -6.0412 -1.4672 1.2428 H 0 0 0 0 0 0 -4.4571 -0.3179 -0.0634 H 0 0 0 0 0 0 -2.3364 0.8051 -0.4414 H 0 0 0 0 0 0 -0.2256 -2.8891 0.2681 H 0 0 0 0 0 0 -0.5170 1.2862 0.6499 H 0 0 0 0 0 0 0.5852 3.0997 1.6679 H 0 0 0 0 0 0 2.3628 4.7609 1.6034 H 0 0 0 0 0 0 2.4485 0.9826 -1.6214 H 0 0 0 0 0 0 4.6068 5.4733 1.8037 H 0 0 0 0 0 0 5.4243 6.4261 0.5713 H 0 0 0 0 0 0 3.6683 6.4720 0.6659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02986127 > 37.392 > 5.64157e-05 > 1 > ZINC02986127-941 $$$$ ZINC02987042 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 6.1924 -4.9277 -0.3774 C 0 0 0 0 0 0 6.8875 -6.1529 -0.4161 C 0 0 0 0 0 0 6.3564 -7.2815 0.2343 C 0 0 0 0 0 0 5.1321 -7.1863 0.9228 C 0 0 0 0 0 0 4.4370 -5.9637 0.9619 C 0 0 0 0 0 0 4.9633 -4.8229 0.3110 C 0 0 0 0 0 0 4.2614 -3.5316 0.3330 C 0 0 0 0 0 0 3.1594 -3.3602 0.9823 N 0 0 0 0 0 0 2.5207 -2.1390 0.9897 N 0 0 0 0 0 0 1.1939 -2.0425 0.8021 C 0 0 0 0 0 0 0.4278 -2.9637 0.5161 O 0 0 0 0 0 0 0.7109 -0.6023 0.9643 C 0 0 2 0 0 0 0.0270 -0.5708 1.8133 H 0 0 0 0 0 0 0.0314 0.0248 -0.2985 C 0 0 1 0 0 0 -0.9137 -0.4560 -0.5550 H 0 0 0 0 0 0 -0.1608 1.4979 0.0580 C 0 0 0 0 0 0 0.9744 2.1617 0.3473 C 0 0 0 0 0 0 2.2470 1.3202 0.2662 C 0 0 1 0 0 0 3.1378 1.9133 0.4781 H 0 0 0 0 0 0 2.0236 0.1655 1.2989 C 0 0 2 0 0 0 1.9771 0.5703 2.3105 H 0 0 0 0 0 0 3.0752 -0.9420 1.2824 C 0 0 0 0 0 0 4.2661 -0.7162 1.5049 O 0 0 0 0 0 0 2.3186 0.6959 -1.1434 C 0 0 1 0 0 0 3.2549 0.1884 -1.3711 H 0 0 0 0 0 0 1.0311 -0.0568 -1.4715 C 0 0 2 0 0 0 1.1402 -1.0480 -1.9097 H 0 0 0 0 0 0 1.4792 1.1039 -2.3398 C 0 0 0 0 0 0 4.3832 -8.8163 1.8520 Br 0 0 0 0 0 0 7.0245 -8.4691 0.1998 O 0 0 0 0 0 0 6.6133 -4.0680 -0.8796 H 0 0 0 0 0 0 7.8277 -6.2278 -0.9431 H 0 0 0 0 0 0 3.4980 -5.9125 1.4940 H 0 0 0 0 0 0 4.7023 -2.7044 -0.2263 H 0 0 0 0 0 0 -1.1441 1.9464 0.0649 H 0 0 0 0 0 0 1.0134 3.2081 0.6147 H 0 0 0 0 0 0 0.9239 2.0387 -2.3072 H 0 0 0 0 0 0 1.8734 0.8572 -3.3236 H 0 0 0 0 0 0 6.5576 -9.1432 0.6761 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 37 1 0 0 0 28 38 1 0 0 0 30 39 1 0 0 0 M END > ZINC02987042 > 12_R_10_20_14_13 > 14_S_12_26_16_15 > 18_R_20_24_17_19 > 20_S_22_12_18_21 > 24_R_18_26_28_25 > 26_S_14_24_28_27 > 71.1786 > 0.000113991 > 1 > 12_R_10_20_14_13 > 14_S_12_26_16_15 > 18_R_20_24_17_19 > 20_S_22_12_18_21 > 24_R_18_26_28_25 > 26_S_14_24_28_27 > 12_R_10_20_14_13 > 14_S_12_26_16_15 > 18_R_20_24_17_19 > 20_S_22_12_18_21 > 24_R_18_26_28_25 > 26_S_14_24_28_27 > ZINC02987042-942 $$$$ ZINC02996697 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.5358 -1.2010 -0.4274 C 0 0 0 0 0 0 -3.1405 -1.8195 -0.3063 C 0 0 0 0 0 0 -2.1840 -0.7831 -0.1738 O 0 0 0 0 0 0 -0.8816 -1.0947 -0.0440 C 0 0 0 0 0 0 -0.4481 -2.2476 -0.0406 O 0 0 0 0 0 0 -0.0099 0.0752 0.0930 C 0 0 0 0 0 0 1.3584 0.1362 0.2518 C 0 0 0 0 0 0 1.8494 1.4447 0.3453 N 0 0 0 0 0 0 0.8801 2.3583 0.2999 C 0 0 0 0 0 0 -0.7255 1.6732 0.0557 S 0 0 0 0 0 0 1.2803 3.7185 0.3369 N 0 0 0 0 0 0 0.5990 4.8520 0.6653 C 0 0 0 0 0 0 -0.9364 4.9067 1.3370 S 0 0 0 0 0 0 1.4179 5.9046 0.3793 N 0 0 0 0 0 0 1.2685 7.2398 0.5079 C 0 0 0 0 0 0 0.2920 7.8449 0.9461 O 0 0 0 0 0 0 2.4509 7.9966 0.0490 C 0 0 0 0 0 0 2.6888 9.3437 0.0156 C 0 0 0 0 0 0 3.9944 9.5159 -0.5239 C 0 0 0 0 0 0 4.4635 8.2595 -0.7827 C 0 0 0 0 0 0 3.5369 7.3211 -0.4402 O 0 0 0 0 0 0 2.3291 -1.0046 0.3245 C 0 0 0 0 0 0 -4.7785 -0.6076 0.4545 H 0 0 0 0 0 0 -4.6010 -0.5490 -1.2987 H 0 0 0 0 0 0 -5.2963 -1.9750 -0.5301 H 0 0 0 0 0 0 -2.9160 -2.4203 -1.1889 H 0 0 0 0 0 0 -3.0947 -2.4791 0.5615 H 0 0 0 0 0 0 2.2568 3.8185 0.1216 H 0 0 0 0 0 0 2.3173 5.6942 -0.0184 H 0 0 0 0 0 0 1.9954 10.1054 0.3442 H 0 0 0 0 0 0 4.5228 10.4424 -0.6998 H 0 0 0 0 0 0 5.3887 7.8753 -1.1899 H 0 0 0 0 0 0 2.3008 -1.6032 -0.5861 H 0 0 0 0 0 0 3.3538 -0.6570 0.4578 H 0 0 0 0 0 0 2.0959 -1.6653 1.1597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC02996697 > -3.49994 > 6.52723e-05 > 1 > ZINC02996697-943 $$$$ ZINC03017282 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0861 -3.6606 1.2173 C 0 0 0 0 0 0 2.2844 -2.1487 1.1019 C 0 0 0 0 0 0 1.0746 -1.5849 0.6207 O 0 0 0 0 0 0 0.9894 -0.2149 0.4697 C 0 0 0 0 0 0 2.0665 0.6672 0.7460 C 0 0 0 0 0 0 1.9151 2.0599 0.5970 C 0 0 0 0 0 0 0.6871 2.6008 0.1701 C 0 0 0 0 0 0 -0.3898 1.7371 -0.1099 C 0 0 0 0 0 0 -0.2382 0.3431 0.0331 C 0 0 0 0 0 0 -1.6574 -0.7014 -0.3458 S 0 0 0 0 0 0 -2.8610 0.1248 -0.5335 O 0 0 0 0 0 0 -1.2777 -1.6967 -1.3605 O 0 0 0 0 0 0 -1.9405 -1.6266 1.0834 N 0 0 0 0 0 0 -1.8230 -1.2851 2.3735 C 0 0 0 0 0 0 -1.8118 -2.3023 3.3474 C 0 0 0 0 0 0 -1.6880 -1.9434 4.7023 C 0 0 0 0 0 0 -1.5807 -0.5833 5.0367 C 0 0 0 0 0 0 -1.6076 0.3608 3.9949 C 0 0 0 0 0 0 -1.7236 0.0196 2.6954 N 0 0 0 0 0 0 -1.4203 -0.0888 6.6814 Cl 0 0 0 0 0 0 0.5213 4.0991 0.0197 C 0 0 0 0 0 0 2.9915 -4.1474 1.5799 H 0 0 0 0 0 0 1.2770 -3.8963 1.9085 H 0 0 0 0 0 0 1.8366 -4.0946 0.2486 H 0 0 0 0 0 0 3.1045 -1.9351 0.4146 H 0 0 0 0 0 0 2.5370 -1.7374 2.0804 H 0 0 0 0 0 0 3.0253 0.3016 1.0787 H 0 0 0 0 0 0 2.7485 2.7122 0.8166 H 0 0 0 0 0 0 -1.3420 2.1320 -0.4331 H 0 0 0 0 0 0 -1.9870 -2.6090 0.8863 H 0 0 0 0 0 0 -1.8958 -3.3433 3.0738 H 0 0 0 0 0 0 -1.6745 -2.6998 5.4729 H 0 0 0 0 0 0 -1.5286 1.4168 4.2073 H 0 0 0 0 0 0 0.1765 4.5356 0.9574 H 0 0 0 0 0 0 1.4653 4.5716 -0.2535 H 0 0 0 0 0 0 -0.2083 4.3344 -0.7561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03017282 > -25.5923 > 0.000136582 > 1 > ZINC03017282-944 $$$$ ZINC03026573 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.6022 2.2027 1.3108 C 0 0 0 0 0 0 -0.0927 1.5935 0.2252 C 0 0 0 0 0 0 -0.0203 0.1268 0.1220 C 0 0 0 0 0 0 -1.2291 -0.6106 0.1940 C 0 0 0 0 0 0 -1.2398 -2.0150 0.0658 C 0 0 0 0 0 0 -0.0189 -2.6763 -0.1376 C 0 0 0 0 0 0 1.1720 -1.9519 -0.1984 C 0 0 0 0 0 0 1.2196 -0.5470 -0.0672 C 0 0 0 0 0 0 2.5075 0.0445 -0.1271 C 0 0 0 0 0 0 3.6712 -0.7341 -0.3274 C 0 0 0 0 0 0 3.5811 -2.1344 -0.4677 C 0 0 0 0 0 0 2.3125 -2.7332 -0.3969 C 0 0 0 0 0 0 1.8605 -4.1731 -0.4905 C 0 0 0 0 0 0 0.3321 -4.1366 -0.3129 C 0 0 0 0 0 0 0.3534 2.2742 -0.9087 N 0 0 0 0 0 0 0.2903 3.6337 -1.0081 N 0 0 0 0 0 0 0.9238 4.1322 -2.0229 C 0 0 0 0 0 0 1.7351 3.3976 -2.8823 N 0 0 0 0 0 0 2.3342 4.0259 -3.8941 C 0 0 0 0 0 0 3.0818 3.4654 -4.6892 O 0 0 0 0 0 0 2.0266 5.5105 -3.9814 C 0 0 0 0 0 0 0.9662 5.8551 -2.5725 S 0 0 0 0 0 0 -0.6772 3.2780 1.3768 H 0 0 0 0 0 0 -0.9522 1.6288 2.1558 H 0 0 0 0 0 0 -2.1625 -0.0855 0.3371 H 0 0 0 0 0 0 -2.1667 -2.5670 0.1181 H 0 0 0 0 0 0 2.6133 1.1127 -0.0059 H 0 0 0 0 0 0 4.6376 -0.2527 -0.3665 H 0 0 0 0 0 0 4.4678 -2.7329 -0.6178 H 0 0 0 0 0 0 2.1398 -4.5877 -1.4595 H 0 0 0 0 0 0 2.3394 -4.7662 0.2890 H 0 0 0 0 0 0 0.0193 -4.7014 0.5657 H 0 0 0 0 0 0 -0.1817 -4.5427 -1.1846 H 0 0 0 0 0 0 0.6027 1.7464 -1.7374 H 0 0 0 0 0 0 1.9414 2.4299 -2.7127 H 0 0 0 0 0 0 1.5132 5.7375 -4.9154 H 0 0 0 0 0 0 2.9444 6.0954 -3.9269 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 15 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 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 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 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03026573 > 10.1025 > 0.000133028 > 1 > ZINC03026573-945 $$$$ ZINC03041273 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.5004 -2.1009 -6.9562 C 0 0 0 0 0 0 -3.0839 -2.6829 -6.9753 C 0 0 0 0 0 0 -2.4881 -2.5098 -5.7000 O 0 0 0 0 0 0 -1.2421 -2.9512 -5.4970 C 0 0 0 0 0 0 -0.5565 -3.5079 -6.3522 O 0 0 0 0 0 0 -0.9051 -2.6627 -4.1849 N 0 0 0 0 0 0 0.2889 -2.9311 -3.5105 C 0 0 0 0 0 0 1.4428 -3.5946 -4.0945 C 0 0 0 0 0 0 2.5382 -3.8488 -3.3527 C 0 0 0 0 0 0 2.6215 -3.4677 -1.9427 C 0 0 0 0 0 0 3.6016 -3.7468 -1.2535 O 0 0 0 0 0 0 1.5414 -2.7924 -1.4455 N 0 0 0 0 0 0 0.3866 -2.5607 -2.2213 C 0 0 0 0 0 0 1.5230 -2.3173 -0.0502 C 0 0 0 0 0 0 1.1428 -0.8412 0.1078 C 0 0 0 0 0 0 -0.1256 -0.4635 0.6209 C 0 0 0 0 0 0 -0.4586 0.8979 0.7592 C 0 0 0 0 0 0 0.4592 1.8969 0.3897 C 0 0 0 0 0 0 1.7169 1.5318 -0.1216 C 0 0 0 0 0 0 2.0611 0.1739 -0.2632 C 0 0 0 0 0 0 3.6234 -0.2083 -0.8935 Cl 0 0 0 0 0 0 -1.3115 -1.6366 1.0752 Cl 0 0 0 0 0 0 -5.1197 -2.6012 -6.2115 H 0 0 0 0 0 0 -4.4836 -1.0365 -6.7213 H 0 0 0 0 0 0 -4.9813 -2.2216 -7.9269 H 0 0 0 0 0 0 -2.4815 -2.1835 -7.7357 H 0 0 0 0 0 0 -3.1160 -3.7440 -7.2274 H 0 0 0 0 0 0 -1.6357 -2.2001 -3.6686 H 0 0 0 0 0 0 1.4562 -3.8996 -5.1295 H 0 0 0 0 0 0 3.3848 -4.3434 -3.8035 H 0 0 0 0 0 0 -0.4167 -2.0724 -1.6908 H 0 0 0 0 0 0 2.4899 -2.4409 0.4400 H 0 0 0 0 0 0 0.8590 -2.9688 0.5146 H 0 0 0 0 0 0 -1.4272 1.1752 1.1500 H 0 0 0 0 0 0 0.1994 2.9401 0.4975 H 0 0 0 0 0 0 2.4259 2.2958 -0.4070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC03041273 > -6.72001 > 7.53734e-05 > 1 > ZINC03041273-946 $$$$ ZINC03041286 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8292 -6.9084 -7.8696 C 0 0 0 0 0 0 -2.2739 -5.8184 -7.2265 C 0 0 0 0 0 0 -2.4380 -5.7210 -5.7252 C 0 0 0 0 0 0 -1.5705 -4.6845 -5.1893 N 0 0 0 0 0 0 -1.5887 -4.2763 -3.9140 C 0 0 0 0 0 0 -2.3760 -4.7552 -3.0998 O 0 0 0 0 0 0 -0.6036 -3.2354 -3.6052 C 0 0 0 0 0 0 0.3212 -2.6877 -4.5835 C 0 0 0 0 0 0 1.1999 -1.7311 -4.2253 C 0 0 0 0 0 0 1.2688 -1.2033 -2.8598 C 0 0 0 0 0 0 2.0861 -0.3304 -2.5760 O 0 0 0 0 0 0 0.3802 -1.7437 -1.9609 N 0 0 0 0 0 0 -0.5341 -2.7456 -2.3526 C 0 0 0 0 0 0 0.2591 -1.3744 -0.5312 C 0 0 0 0 0 0 1.1760 -0.2977 0.0559 C 0 0 0 0 0 0 0.7927 1.0667 0.0250 C 0 0 0 0 0 0 1.6413 2.0538 0.5622 C 0 0 0 0 0 0 2.8793 1.6964 1.1265 C 0 0 0 0 0 0 3.2726 0.3461 1.1478 C 0 0 0 0 0 0 2.4313 -0.6487 0.6132 C 0 0 0 0 0 0 2.9751 -2.2898 0.6457 Cl 0 0 0 0 0 0 -0.7073 1.5652 -0.6761 Cl 0 0 0 0 0 0 -1.5509 -7.8040 -7.3325 H 0 0 0 0 0 0 -1.7372 -6.9216 -8.9460 H 0 0 0 0 0 0 -2.5467 -4.9422 -7.7984 H 0 0 0 0 0 0 -2.2038 -6.6753 -5.2495 H 0 0 0 0 0 0 -3.4807 -5.4935 -5.4946 H 0 0 0 0 0 0 -0.8951 -4.2708 -5.8086 H 0 0 0 0 0 0 0.3299 -3.0270 -5.6076 H 0 0 0 0 0 0 1.8830 -1.3310 -4.9593 H 0 0 0 0 0 0 -1.1837 -3.0953 -1.5607 H 0 0 0 0 0 0 0.3772 -2.2821 0.0602 H 0 0 0 0 0 0 -0.7737 -1.0784 -0.3479 H 0 0 0 0 0 0 1.3413 3.0912 0.5324 H 0 0 0 0 0 0 3.5300 2.4571 1.5324 H 0 0 0 0 0 0 4.2282 0.0690 1.5687 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC03041286 > 4.95129 > 8.96616e-05 > 1 > ZINC03041286-947 $$$$ ZINC03077377 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.0172 0.8344 0.3487 C 0 0 0 0 0 0 -0.5658 1.4817 1.4870 O 0 0 0 0 0 0 -0.7452 2.8491 1.4415 C 0 0 0 0 0 0 -0.3045 3.6620 0.3700 C 0 0 0 0 0 0 -0.5156 5.0559 0.3858 C 0 0 0 0 0 0 -1.2056 5.6428 1.4700 C 0 0 0 0 0 0 -1.6543 4.8485 2.5523 C 0 0 0 0 0 0 -1.4070 3.4578 2.5331 C 0 0 0 0 0 0 -1.8518 2.6922 3.5799 O 0 0 0 0 0 0 -0.8325 2.3609 4.5072 C 0 0 0 0 0 0 -2.3195 5.3552 3.6496 O 0 0 0 0 0 0 -2.7445 6.7089 3.6202 C 0 0 0 0 0 0 -0.0432 5.8874 -0.7698 C 0 0 0 0 0 0 -0.0355 5.4246 -1.9080 O 0 0 0 0 0 0 0.4380 7.0954 -0.4304 N 0 0 0 0 0 0 0.9401 8.1305 -1.2667 C 0 0 0 0 0 0 1.7202 9.1360 -0.6543 C 0 0 0 0 0 0 2.2386 10.2022 -1.4145 C 0 0 0 0 0 0 1.9739 10.2756 -2.7935 C 0 0 0 0 0 0 1.1883 9.2859 -3.4130 C 0 0 0 0 0 0 0.6690 8.2192 -2.6555 C 0 0 0 0 0 0 0.8058 9.4152 -5.3925 Br 0 0 0 0 0 0 2.4727 11.3068 -3.5323 O 0 0 0 0 0 0 0.0026 -0.2413 0.5226 H 0 0 0 0 0 0 1.0081 1.1565 0.1627 H 0 0 0 0 0 0 -0.6209 1.0127 -0.5424 H 0 0 0 0 0 0 0.2045 3.2367 -0.4824 H 0 0 0 0 0 0 -1.3957 6.7045 1.4549 H 0 0 0 0 0 0 -0.3704 3.2591 4.9194 H 0 0 0 0 0 0 -1.2626 1.7959 5.3339 H 0 0 0 0 0 0 -0.0557 1.7465 4.0509 H 0 0 0 0 0 0 -1.8951 7.3927 3.6090 H 0 0 0 0 0 0 -3.3841 6.9088 2.7594 H 0 0 0 0 0 0 -3.3254 6.9213 4.5178 H 0 0 0 0 0 0 0.4872 7.2582 0.5621 H 0 0 0 0 0 0 1.9374 9.0986 0.4035 H 0 0 0 0 0 0 2.8400 10.9650 -0.9414 H 0 0 0 0 0 0 0.0610 7.4870 -3.1649 H 0 0 0 0 0 0 2.2246 11.2299 -4.4445 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 13 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 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 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03077377 > 15.2545 > 5.79089e-05 > 1 > ZINC03077377-948 $$$$ ZINC03086123 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -10.1477 3.2751 2.6285 C 0 0 0 0 0 0 -9.3783 1.9701 2.8097 C 0 0 0 0 0 0 -8.8179 1.4873 1.8269 O 0 0 0 0 0 0 -9.3507 1.3701 4.1816 C 0 0 0 0 0 0 -10.3616 1.7148 5.1141 C 0 0 0 0 0 0 -10.3867 1.1453 6.4012 C 0 0 0 0 0 0 -9.4065 0.2110 6.7747 C 0 0 0 0 0 0 -8.4004 -0.1482 5.8610 C 0 0 0 0 0 0 -8.3518 0.4320 4.5739 C 0 0 0 0 0 0 -7.3553 0.0174 3.7213 O 0 0 0 0 0 0 -6.1617 0.6430 3.7318 C 0 0 0 0 0 0 -5.8616 1.5711 4.4829 O 0 0 0 0 0 0 -5.3696 0.0538 2.7638 N 0 0 0 0 0 0 -4.0443 0.3679 2.3646 C 0 0 0 0 0 0 -3.2180 1.3010 3.0313 C 0 0 0 0 0 0 -1.9134 1.5521 2.5704 C 0 0 0 0 0 0 -1.4082 0.8764 1.4392 C 0 0 0 0 0 0 -2.2388 -0.0624 0.7774 C 0 0 0 0 0 0 -3.5552 -0.3223 1.2344 C 0 0 0 0 0 0 -4.4126 -1.2272 0.6386 O 0 0 0 0 0 0 -3.9830 -1.8980 -0.5369 C 0 0 0 0 0 0 -0.1191 1.1740 1.0452 O 0 0 0 0 0 0 0.4131 0.5220 -0.0979 C 0 0 0 0 0 0 -0.9321 2.6999 3.4098 Cl 0 0 0 0 0 0 -9.9221 3.9674 3.4393 H 0 0 0 0 0 0 -9.8642 3.7470 1.6879 H 0 0 0 0 0 0 -11.2199 3.0839 2.6075 H 0 0 0 0 0 0 -11.1428 2.4141 4.8559 H 0 0 0 0 0 0 -11.1638 1.4201 7.1005 H 0 0 0 0 0 0 -9.4256 -0.2323 7.7599 H 0 0 0 0 0 0 -7.6502 -0.8691 6.1523 H 0 0 0 0 0 0 -5.8330 -0.6621 2.2241 H 0 0 0 0 0 0 -3.5556 1.8399 3.9022 H 0 0 0 0 0 0 -1.8632 -0.5873 -0.0837 H 0 0 0 0 0 0 -3.7515 -1.1935 -1.3369 H 0 0 0 0 0 0 -3.1126 -2.5260 -0.3421 H 0 0 0 0 0 0 -4.7832 -2.5471 -0.8924 H 0 0 0 0 0 0 0.4625 -0.5582 0.0457 H 0 0 0 0 0 0 1.4288 0.8769 -0.2721 H 0 0 0 0 0 0 -0.1706 0.7441 -0.9923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 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 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03086123 > 18.2794 > 9.32811e-05 > 1 > ZINC03086123-949 $$$$ ZINC03086127 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -12.5336 1.1362 -0.2664 C 0 0 0 0 0 0 -11.1063 1.6420 -0.2157 C 0 0 0 0 0 0 -10.0401 0.7372 -0.0408 C 0 0 0 0 0 0 -8.7120 1.2036 0.0097 C 0 0 0 0 0 0 -8.4362 2.5870 -0.1148 C 0 0 0 0 0 0 -9.5087 3.4880 -0.2859 C 0 0 0 0 0 0 -10.8353 3.0198 -0.3360 C 0 0 0 0 0 0 -9.1469 5.4702 -0.4600 Br 0 0 0 0 0 0 -7.1331 3.1489 -0.0742 N 0 0 0 0 0 0 -5.9061 2.5183 0.0238 C 0 0 0 0 0 0 -5.6912 1.3103 0.1256 O 0 0 0 0 0 0 -4.9583 3.4731 0.0068 O 0 0 0 0 0 0 -3.6349 3.1098 0.0146 C 0 0 0 0 0 0 -2.8985 3.2132 1.2123 C 0 0 0 0 0 0 -1.5348 2.8685 1.2384 C 0 0 0 0 0 0 -0.8950 2.4298 0.0601 C 0 0 0 0 0 0 -1.6271 2.3463 -1.1440 C 0 0 0 0 0 0 -3.0016 2.6923 -1.1800 C 0 0 0 0 0 0 -3.7708 2.6570 -2.3247 O 0 0 0 0 0 0 -3.2155 2.0769 -3.4949 C 0 0 0 0 0 0 0.5396 2.0619 0.0766 C 0 0 0 0 0 0 1.2550 2.1217 1.0753 O 0 0 0 0 0 0 -12.9471 1.0738 0.7405 H 0 0 0 0 0 0 -13.1647 1.8018 -0.8562 H 0 0 0 0 0 0 -12.5787 0.1446 -0.7179 H 0 0 0 0 0 0 -10.2332 -0.3217 0.0570 H 0 0 0 0 0 0 -7.9262 0.4770 0.1463 H 0 0 0 0 0 0 -11.6400 3.7279 -0.4667 H 0 0 0 0 0 0 -7.0756 4.1529 -0.1588 H 0 0 0 0 0 0 -3.3853 3.5493 2.1160 H 0 0 0 0 0 0 -0.9817 2.9411 2.1652 H 0 0 0 0 0 0 -1.1155 2.0201 -2.0366 H 0 0 0 0 0 0 -3.9746 2.0507 -4.2766 H 0 0 0 0 0 0 -2.3765 2.6637 -3.8707 H 0 0 0 0 0 0 -2.8910 1.0506 -3.3169 H 0 0 0 0 0 0 0.9294 1.7262 -0.8846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M END > ZINC03086127 > 3.40648 > 9.68689e-05 > 1 > ZINC03086127-950 $$$$ ZINC03093772 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -7.3206 -4.5353 0.6310 C 0 0 0 0 0 0 -6.0096 -5.0659 0.5098 O 0 0 0 0 0 0 -4.9572 -4.1895 0.3451 C 0 0 0 0 0 0 -5.1064 -2.7815 0.3210 C 0 0 0 0 0 0 -3.9906 -1.9434 0.1498 C 0 0 0 0 0 0 -2.7006 -2.4976 -0.0081 C 0 0 0 0 0 0 -2.5497 -3.8996 0.0266 C 0 0 0 0 0 0 -3.6693 -4.7526 0.1979 C 0 0 0 0 0 0 -3.5826 -6.1296 0.2339 O 0 0 0 0 0 0 -2.3163 -6.7393 0.0377 C 0 0 0 0 0 0 -1.5233 -1.7142 -0.1645 N 0 0 0 0 0 0 -1.4004 -0.4272 -0.5315 C 0 0 0 0 0 0 -2.3222 0.2900 -0.9112 O 0 0 0 0 0 0 0.0118 0.0843 -0.5621 C 0 0 0 0 0 0 0.9605 -0.3204 0.4039 C 0 0 0 0 0 0 2.2701 0.1953 0.3672 C 0 0 0 0 0 0 2.6516 1.1207 -0.6251 C 0 0 0 0 0 0 1.7087 1.5387 -1.5984 C 0 0 0 0 0 0 0.3935 1.0241 -1.5446 C 0 0 0 0 0 0 2.0544 2.4977 -2.6608 N 0 3 0 0 0 0 1.2530 3.3975 -2.8908 O 0 0 0 0 0 0 3.0876 2.3192 -3.2961 O 0 5 0 0 0 0 4.2660 1.7385 -0.5733 Cl 0 0 0 0 0 0 -7.4144 -3.9021 1.5142 H 0 0 0 0 0 0 -7.6048 -3.9669 -0.2556 H 0 0 0 0 0 0 -8.0307 -5.3552 0.7375 H 0 0 0 0 0 0 -6.0716 -2.3137 0.4349 H 0 0 0 0 0 0 -4.1527 -0.8757 0.1502 H 0 0 0 0 0 0 -1.5606 -4.3136 -0.0861 H 0 0 0 0 0 0 -2.4319 -7.8226 0.0704 H 0 0 0 0 0 0 -1.8961 -6.4826 -0.9356 H 0 0 0 0 0 0 -1.6134 -6.4599 0.8234 H 0 0 0 0 0 0 -0.6504 -2.1930 -0.0183 H 0 0 0 0 0 0 0.6904 -1.0083 1.1928 H 0 0 0 0 0 0 2.9892 -0.1080 1.1149 H 0 0 0 0 0 0 -0.3308 1.3556 -2.2768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03093772 > 28.3322 > 0.000154656 > 1 > ZINC03093772-951 $$$$ ZINC03117934 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2627 1.3949 0.5942 C 0 0 0 0 0 0 -0.0366 1.0477 -0.2202 C 0 0 0 0 0 0 -0.0967 0.1320 -1.2808 C 0 0 0 0 0 0 1.1054 -0.1127 -1.9610 C 0 0 0 0 0 0 2.2472 0.4964 -1.6148 N 0 0 0 0 0 0 2.1796 1.3379 -0.5923 C 0 0 0 0 0 0 1.1076 1.6545 0.1243 N 0 0 0 0 0 0 3.6874 2.1610 -0.1535 S 0 0 0 0 0 0 3.3128 3.8201 -0.6452 C 0 0 0 0 0 0 4.1604 4.8665 -0.5609 C 0 0 0 0 0 0 5.5196 4.7593 -0.0086 C 0 0 0 0 0 0 5.7225 4.4042 1.3428 C 0 0 0 0 0 0 7.0260 4.3204 1.8703 C 0 0 0 0 0 0 8.1357 4.5966 1.0503 C 0 0 0 0 0 0 7.9421 4.9573 -0.2962 C 0 0 0 0 0 0 6.6380 5.0409 -0.8229 C 0 0 0 0 0 0 10.0043 4.4795 1.8055 Br 0 0 0 0 0 0 3.8322 6.1565 -0.9492 N 0 0 0 0 0 0 2.6048 6.3848 -1.5962 O 0 0 0 0 0 0 1.1749 -1.0720 -3.1281 C 0 0 0 0 0 0 -1.4024 0.6634 1.3897 H 0 0 0 0 0 0 -1.1610 2.3809 1.0488 H 0 0 0 0 0 0 -2.1536 1.4011 -0.0333 H 0 0 0 0 0 0 -1.0187 -0.3575 -1.5595 H 0 0 0 0 0 0 2.3164 3.9440 -1.0441 H 0 0 0 0 0 0 4.8723 4.1894 1.9742 H 0 0 0 0 0 0 7.1772 4.0428 2.9028 H 0 0 0 0 0 0 8.7962 5.1654 -0.9234 H 0 0 0 0 0 0 6.4948 5.3079 -1.8601 H 0 0 0 0 0 0 4.5041 6.9105 -1.0336 H 0 0 0 0 0 0 1.9793 6.5796 -0.9117 H 0 0 0 0 0 0 0.9913 -0.5393 -4.0608 H 0 0 0 0 0 0 2.1593 -1.5375 -3.1869 H 0 0 0 0 0 0 0.4315 -1.8623 -3.0264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03117934 > -89.6191 > 0.000113157 > 1 > ZINC03117934-952 $$$$ ZINC03148025 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.3211 0.3304 -0.1114 C 0 0 0 0 0 0 4.9528 1.6677 -0.4149 O 0 0 0 0 0 0 3.6696 2.0791 -0.1190 C 0 0 0 0 0 0 2.6554 1.2074 0.3438 C 0 0 0 0 0 0 1.3607 1.6898 0.6255 C 0 0 0 0 0 0 1.0843 3.0679 0.4791 C 0 0 0 0 0 0 2.0841 3.9565 0.0170 C 0 0 0 0 0 0 3.3655 3.4494 -0.2933 C 0 0 0 0 0 0 4.3307 4.3187 -0.7321 O 0 0 0 0 0 0 4.5423 4.2682 -2.1328 C 0 0 0 0 0 0 1.8793 5.3081 -0.1659 O 0 0 0 0 0 0 0.6941 5.8917 0.3533 C 0 0 0 0 0 0 0.3089 0.7388 1.1167 C 0 0 0 0 0 0 0.6305 -0.1801 1.8660 O 0 0 0 0 0 0 -0.9122 0.9770 0.5888 N 0 0 0 0 0 0 -2.1302 0.3975 0.7975 C 0 0 0 0 0 0 -2.5118 -0.8120 1.8937 S 0 0 0 0 0 0 -3.0013 0.9752 -0.0769 N 0 0 0 0 0 0 -4.4107 0.8776 -0.1980 C 0 0 0 0 0 0 -4.9392 1.2159 -1.3750 N 0 0 0 0 0 0 -6.3357 1.1451 -1.3691 C 0 0 0 0 0 0 -6.8609 0.7975 -0.1500 C 0 0 0 0 0 0 -5.6191 0.5371 1.0450 S 0 0 0 0 0 0 6.3773 0.1885 -0.3400 H 0 0 0 0 0 0 5.1808 0.1070 0.9473 H 0 0 0 0 0 0 4.7561 -0.3845 -0.7109 H 0 0 0 0 0 0 2.8471 0.1542 0.4898 H 0 0 0 0 0 0 0.1039 3.4368 0.7370 H 0 0 0 0 0 0 3.6201 4.4783 -2.6765 H 0 0 0 0 0 0 5.2771 5.0213 -2.4166 H 0 0 0 0 0 0 4.9212 3.2963 -2.4504 H 0 0 0 0 0 0 0.7421 6.9731 0.2254 H 0 0 0 0 0 0 -0.1898 5.5371 -0.1777 H 0 0 0 0 0 0 0.5828 5.6912 1.4199 H 0 0 0 0 0 0 -0.8831 1.7311 -0.0724 H 0 0 0 0 0 0 -2.6096 1.5282 -0.8188 H 0 0 0 0 0 0 -6.8778 1.3668 -2.2777 H 0 0 0 0 0 0 -7.8997 0.6805 0.1196 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 13 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC03148025 > 12.3888 > 0.000110996 > 1 > ZINC03148025-953 $$$$ ZINC03153754 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.3348 -2.4007 -0.9986 C 0 0 0 0 0 0 1.9596 -2.8247 -0.5688 C 0 0 0 0 0 0 0.8640 -2.0077 -0.1598 C 0 0 0 0 0 0 -0.1061 -2.9378 0.0942 C 0 0 0 0 0 0 0.3836 -4.2133 -0.1286 N 0 0 0 0 0 0 1.6698 -4.1186 -0.5480 N 0 0 0 0 0 0 -0.2415 -5.4850 -0.0055 C 0 0 0 0 0 0 -1.2850 -5.7002 0.9239 C 0 0 0 0 0 0 -1.8918 -6.9666 1.0386 C 0 0 0 0 0 0 -1.4587 -8.0330 0.2283 C 0 0 0 0 0 0 -0.4156 -7.8323 -0.6953 C 0 0 0 0 0 0 0.1906 -6.5657 -0.8096 C 0 0 0 0 0 0 -1.3858 -2.6722 0.4821 O 0 0 0 0 0 0 0.8111 -0.5471 -0.0595 C 0 0 0 0 0 0 -0.2134 0.0465 0.4453 N 0 0 0 0 0 0 -0.2326 1.4117 0.4782 N 0 0 0 0 0 0 0.6543 2.0315 1.4765 C 0 0 0 0 0 0 -1.2248 2.1223 -0.1507 C 0 0 0 0 0 0 -2.5948 1.4561 -0.8523 S 0 0 0 0 0 0 -0.9109 3.4427 -0.2232 N 0 0 0 0 0 0 -1.7322 4.4650 -0.8683 C 0 0 0 0 0 0 3.8331 -1.8346 -0.2120 H 0 0 0 0 0 0 3.9640 -3.2601 -1.2337 H 0 0 0 0 0 0 3.2893 -1.7739 -1.8889 H 0 0 0 0 0 0 -1.6254 -4.8982 1.5612 H 0 0 0 0 0 0 -2.6899 -7.1178 1.7507 H 0 0 0 0 0 0 -1.9245 -9.0040 0.3164 H 0 0 0 0 0 0 -0.0783 -8.6485 -1.3173 H 0 0 0 0 0 0 0.9903 -6.4221 -1.5216 H 0 0 0 0 0 0 -1.5029 -1.7312 0.4253 H 0 0 0 0 0 0 1.6604 0.0289 -0.4294 H 0 0 0 0 0 0 1.4575 2.5838 0.9882 H 0 0 0 0 0 0 0.0998 2.7154 2.1212 H 0 0 0 0 0 0 1.1101 1.2844 2.1278 H 0 0 0 0 0 0 -0.0376 3.7389 0.1803 H 0 0 0 0 0 0 -1.8526 4.2529 -1.9319 H 0 0 0 0 0 0 -2.7225 4.5133 -0.4126 H 0 0 0 0 0 0 -1.2656 5.4448 -0.7691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03153754 > 20.4936 > 0.000119811 > 1 > ZINC03153754-954 $$$$ ZINC03156493 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.2193 12.8097 0.6476 C 0 0 0 0 0 0 -7.7165 11.5202 0.0181 C 0 0 0 0 0 0 -6.9759 10.4006 -0.0694 C 0 0 0 0 0 0 -5.6802 10.2534 0.3885 N 0 0 0 0 0 0 -4.9766 9.0617 0.2621 N 0 0 0 0 0 0 -3.7220 8.9526 0.7167 C 0 0 0 0 0 0 -3.1447 9.8941 1.2602 O 0 0 0 0 0 0 -3.0085 7.6114 0.5438 C 0 0 0 0 0 0 -3.9966 6.3139 -0.2807 S 0 0 0 0 0 0 -2.8229 5.0020 -0.2634 C 0 0 0 0 0 0 -1.5924 5.1029 0.2525 N 0 0 0 0 0 0 -0.9201 3.8943 0.1083 C 0 0 0 0 0 0 0.3967 3.6084 0.5275 C 0 0 0 0 0 0 0.9705 2.3378 0.3238 C 0 0 0 0 0 0 0.2278 1.3229 -0.3093 C 0 0 0 0 0 0 -1.0884 1.5775 -0.7389 C 0 0 0 0 0 0 -1.6514 2.8503 -0.5301 C 0 0 0 0 0 0 -3.2544 3.4360 -0.9604 S 0 0 0 0 0 0 -9.1323 11.5792 -0.5165 C 0 0 0 0 0 0 -7.2457 13.6175 -0.0840 H 0 0 0 0 0 0 -7.8600 13.0886 1.4844 H 0 0 0 0 0 0 -6.1990 12.7331 1.0214 H 0 0 0 0 0 0 -7.3797 9.5085 -0.5284 H 0 0 0 0 0 0 -5.1790 11.0118 0.8405 H 0 0 0 0 0 0 -5.4488 8.2869 -0.1840 H 0 0 0 0 0 0 -2.7066 7.2593 1.5305 H 0 0 0 0 0 0 -2.0963 7.7847 -0.0277 H 0 0 0 0 0 0 0.9657 4.3865 1.0128 H 0 0 0 0 0 0 1.9815 2.1423 0.6538 H 0 0 0 0 0 0 0.6708 0.3476 -0.4647 H 0 0 0 0 0 0 -1.6667 0.8056 -1.2257 H 0 0 0 0 0 0 -9.8302 11.8188 0.2860 H 0 0 0 0 0 0 -9.2150 12.3485 -1.2847 H 0 0 0 0 0 0 -9.4356 10.6284 -0.9560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03156493 > -14.3488 > 0.000136106 > 1 > ZINC03156493-955 $$$$ ZINC03166187 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9422 5.3342 2.7565 C 0 0 0 0 0 0 -1.4298 3.9058 2.6643 C 0 0 0 0 0 0 -1.2506 3.2940 1.4790 C 0 0 0 0 0 0 -0.7220 1.8729 1.3226 C 0 0 0 0 0 0 -0.4058 1.2730 2.6143 N 0 0 0 0 0 0 -0.5837 1.8542 3.8165 C 0 0 0 0 0 0 -1.1007 3.1714 3.9061 C 0 0 0 0 0 0 -1.2773 3.7484 5.1835 C 0 0 0 0 0 0 -0.9082 3.0476 6.3498 C 0 0 0 0 0 0 -0.4067 1.7355 6.2477 C 0 0 0 0 0 0 -0.2456 1.1409 4.9833 C 0 0 0 0 0 0 -1.0483 3.6440 7.5739 O 0 0 0 0 0 0 0.3328 4.3387 8.2642 S 0 0 0 0 0 0 -0.1043 5.0933 9.4485 O 0 0 0 0 0 0 1.3665 3.2955 8.3596 O 0 0 0 0 0 0 0.7741 5.5028 6.9676 C 0 0 0 0 0 0 1.7549 5.1568 6.0147 C 0 0 0 0 0 0 2.0530 6.0497 4.9650 C 0 0 0 0 0 0 1.3767 7.2831 4.8748 C 0 0 0 0 0 0 0.4057 7.6303 5.8362 C 0 0 0 0 0 0 0.1018 6.7392 6.8861 C 0 0 0 0 0 0 1.7322 8.3668 3.5825 Cl 0 0 0 0 0 0 0.5552 1.9057 0.4713 C 0 0 0 0 0 0 -1.7906 1.0159 0.6295 C 0 0 0 0 0 0 -1.2068 5.9728 3.2471 H 0 0 0 0 0 0 -2.1363 5.7504 1.7675 H 0 0 0 0 0 0 -2.8739 5.3715 3.3213 H 0 0 0 0 0 0 -1.4814 3.8206 0.5641 H 0 0 0 0 0 0 -0.0446 0.3305 2.5991 H 0 0 0 0 0 0 -1.6750 4.7464 5.2817 H 0 0 0 0 0 0 -0.1312 1.1881 7.1381 H 0 0 0 0 0 0 0.1474 0.1372 4.9167 H 0 0 0 0 0 0 2.2581 4.2023 6.0839 H 0 0 0 0 0 0 2.7947 5.7873 4.2242 H 0 0 0 0 0 0 -0.1073 8.5785 5.7630 H 0 0 0 0 0 0 -0.6465 6.9909 7.6247 H 0 0 0 0 0 0 0.9623 0.9055 0.3194 H 0 0 0 0 0 0 1.3311 2.5073 0.9469 H 0 0 0 0 0 0 0.3673 2.3343 -0.5138 H 0 0 0 0 0 0 -1.4493 -0.0091 0.4809 H 0 0 0 0 0 0 -2.7070 0.9744 1.2200 H 0 0 0 0 0 0 -2.0512 1.4183 -0.3501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 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 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03166187 > 10.7089 > 7.78391e-05 > 1 > ZINC03166187-956 $$$$ ZINC03173621 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.2898 -6.9858 -0.5588 C 0 0 0 0 0 0 4.8416 -7.2186 -0.2527 C 0 0 0 0 0 0 3.8830 -6.2740 0.0393 C 0 0 0 0 0 0 2.3313 -7.0234 0.3588 S 0 0 0 0 0 0 3.0532 -8.5959 0.0521 C 0 0 0 0 0 0 4.3487 -8.5284 -0.2541 N 0 0 0 0 0 0 2.3009 -9.8779 0.1260 C 0 0 0 0 0 0 3.9791 -4.8021 0.1591 C 0 0 0 0 0 0 5.0653 -4.2578 0.3534 O 0 0 0 0 0 0 2.8426 -4.1084 -0.0110 N 0 0 0 0 0 0 2.7642 -2.7580 0.0529 N 0 0 0 0 0 0 1.6129 -2.2159 -0.1249 C 0 0 0 0 0 0 1.3966 -0.7539 -0.0803 C 0 0 0 0 0 0 0.0774 -0.2923 -0.2889 C 0 0 0 0 0 0 -0.2202 1.0822 -0.2637 C 0 0 0 0 0 0 0.7992 2.0200 -0.0290 C 0 0 0 0 0 0 2.1179 1.5788 0.1805 C 0 0 0 0 0 0 2.4245 0.2039 0.1569 C 0 0 0 0 0 0 3.7270 -0.1477 0.3684 O 0 0 0 0 0 0 -2.1163 1.7049 -0.5656 Br 0 0 0 0 0 0 6.8098 -6.5731 0.3058 H 0 0 0 0 0 0 6.7974 -7.9088 -0.8397 H 0 0 0 0 0 0 6.4096 -6.2800 -1.3807 H 0 0 0 0 0 0 1.2747 -9.6996 0.4462 H 0 0 0 0 0 0 2.2869 -10.3573 -0.8527 H 0 0 0 0 0 0 2.7799 -10.5490 0.8390 H 0 0 0 0 0 0 1.9868 -4.6092 -0.1925 H 0 0 0 0 0 0 0.7432 -2.8463 -0.3189 H 0 0 0 0 0 0 -0.7271 -0.9892 -0.4717 H 0 0 0 0 0 0 0.5692 3.0752 -0.0099 H 0 0 0 0 0 0 2.9029 2.2991 0.3611 H 0 0 0 0 0 0 3.8576 -1.0915 0.3384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC03173621 > 1.89324 > 9.45404e-05 > 1 > ZINC03173621-957 $$$$ ZINC03176197 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -3.1140 -0.0357 2.4208 C 0 0 0 0 0 0 -3.5852 0.7786 1.2059 C 0 0 0 0 0 0 -2.5289 0.8847 0.0872 C 0 0 1 0 0 0 -2.2489 -0.1345 -0.1877 H 0 0 0 0 0 0 -3.0475 1.5669 -1.1984 C 0 0 0 0 0 0 -3.2592 2.9635 -1.0143 O 0 0 0 0 0 0 -4.4782 3.4322 -0.7381 C 0 0 0 0 0 0 -5.4802 2.7332 -0.6049 O 0 0 0 0 0 0 -4.3809 4.8080 -0.6290 N 0 0 0 0 0 0 -5.4025 5.7546 -0.3448 C 0 0 0 0 0 0 -5.0820 7.1181 -0.5202 C 0 0 0 0 0 0 -6.0359 8.1187 -0.2508 C 0 0 0 0 0 0 -7.3201 7.7637 0.2028 C 0 0 0 0 0 0 -7.6485 6.4082 0.3887 C 0 0 0 0 0 0 -6.6956 5.4063 0.1186 C 0 0 0 0 0 0 -9.2202 5.9760 0.9533 Cl 0 0 0 0 0 0 -1.3318 1.5568 0.5799 N 0 0 0 0 0 0 -0.1033 1.4549 -0.0343 C 0 0 0 0 0 0 0.1523 0.8031 -1.0442 O 0 0 0 0 0 0 0.7730 2.1899 0.6497 O 0 0 0 0 0 0 2.1187 2.2394 0.2066 C 0 0 0 0 0 0 -3.9090 -0.1175 3.1625 H 0 0 0 0 0 0 -2.8287 -1.0473 2.1303 H 0 0 0 0 0 0 -2.2558 0.4256 2.9098 H 0 0 0 0 0 0 -3.8833 1.7725 1.5405 H 0 0 0 0 0 0 -4.4876 0.3178 0.8007 H 0 0 0 0 0 0 -2.3079 1.4525 -1.9912 H 0 0 0 0 0 0 -3.9471 1.0669 -1.5613 H 0 0 0 0 0 0 -3.4580 5.1619 -0.8226 H 0 0 0 0 0 0 -4.1013 7.4096 -0.8680 H 0 0 0 0 0 0 -5.7826 9.1593 -0.3919 H 0 0 0 0 0 0 -8.0544 8.5283 0.4111 H 0 0 0 0 0 0 -6.9848 4.3798 0.2819 H 0 0 0 0 0 0 -1.3788 2.1458 1.3952 H 0 0 0 0 0 0 2.7058 2.8768 0.8673 H 0 0 0 0 0 0 2.5640 1.2435 0.2075 H 0 0 0 0 0 0 2.1795 2.6456 -0.8039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 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 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03176197 > 3_S_17_5_2_4 > -40.0538 > 0.000106525 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC03176197-958 $$$$ ZINC03176199 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.8481 0.9426 -0.4331 C 0 0 0 0 0 0 -1.2769 1.1596 1.0266 C 0 0 0 0 0 0 -0.1632 0.8602 2.0503 C 0 0 2 0 0 0 0.1422 -0.1797 1.9146 H 0 0 0 0 0 0 -0.6470 1.0127 3.5033 C 0 0 0 0 0 0 -0.9929 2.3670 3.7582 O 0 0 0 0 0 0 -1.5951 2.6752 4.9059 C 0 0 0 0 0 0 -1.9125 1.8567 5.7656 O 0 0 0 0 0 0 -1.7815 4.0466 4.9263 N 0 0 0 0 0 0 -2.3703 4.8515 5.9393 C 0 0 0 0 0 0 -2.2330 6.2504 5.8088 C 0 0 0 0 0 0 -2.7949 7.1179 6.7655 C 0 0 0 0 0 0 -3.5052 6.5928 7.8612 C 0 0 0 0 0 0 -3.6550 5.2004 7.9980 C 0 0 0 0 0 0 -3.0926 4.3316 7.0422 C 0 0 0 0 0 0 -4.5334 4.5601 9.3375 Cl 0 0 0 0 0 0 0.9999 1.7061 1.8074 N 0 0 0 0 0 0 2.2593 1.4058 2.2766 C 0 0 0 0 0 0 2.5737 0.4120 2.9267 O 0 0 0 0 0 0 3.0900 2.3816 1.9109 O 0 0 0 0 0 0 4.4540 2.2957 2.2878 C 0 0 0 0 0 0 -0.5007 -0.0787 -0.5932 H 0 0 0 0 0 0 -0.0429 1.6174 -0.7242 H 0 0 0 0 0 0 -1.6831 1.1172 -1.1121 H 0 0 0 0 0 0 -1.6321 2.1837 1.1488 H 0 0 0 0 0 0 -2.1343 0.5193 1.2392 H 0 0 0 0 0 0 -1.5092 0.3659 3.6743 H 0 0 0 0 0 0 0.1301 0.6991 4.2021 H 0 0 0 0 0 0 -1.4008 4.5165 4.1216 H 0 0 0 0 0 0 -1.6908 6.6719 4.9746 H 0 0 0 0 0 0 -2.6813 8.1869 6.6592 H 0 0 0 0 0 0 -3.9381 7.2548 8.5971 H 0 0 0 0 0 0 -3.2371 3.2712 7.1796 H 0 0 0 0 0 0 0.9031 2.5730 1.3049 H 0 0 0 0 0 0 4.9991 3.1631 1.9164 H 0 0 0 0 0 0 4.5551 2.2673 3.3736 H 0 0 0 0 0 0 4.9152 1.3985 1.8729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 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 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03176199 > 3_R_17_5_2_4 > -38.9084 > 9.31062e-05 > 1 > 3_R_17_5_2_4 > 3_R_17_5_2_4 > ZINC03176199-959 $$$$ ZINC03183326 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2727 11.8226 2.3577 C 0 0 0 0 0 0 -1.0730 11.9317 1.6246 C 0 0 0 0 0 0 -1.0442 11.3788 0.1844 C 0 0 2 0 0 0 -0.2998 11.9442 -0.3810 H 0 0 0 0 0 0 -2.3971 11.5405 -0.5293 C 0 0 0 0 0 0 -3.3521 10.6587 0.0421 O 0 0 0 0 0 0 -0.7106 9.9614 0.1812 N 0 0 0 0 0 0 0.4361 9.4125 -0.2362 C 0 0 0 0 0 0 1.3897 10.0855 -0.6222 O 0 0 0 0 0 0 0.5461 7.9396 -0.1748 C 0 0 0 0 0 0 1.7165 7.1788 -0.2382 C 0 0 0 0 0 0 1.3934 5.8450 -0.1632 C 0 0 0 0 0 0 0.0790 5.6410 -0.0638 C 0 0 0 0 0 0 -0.9689 7.0061 -0.0432 S 0 0 0 0 0 0 -0.1932 4.2220 0.0070 C 0 0 0 0 0 0 -1.3990 3.4896 0.1189 C 0 0 0 0 0 0 -1.4071 2.0820 0.1706 C 0 0 0 0 0 0 -0.1997 1.3631 0.1111 C 0 0 0 0 0 0 1.0213 2.0515 -0.0007 C 0 0 0 0 0 0 1.0355 3.4581 -0.0527 C 0 0 0 0 0 0 2.4688 4.5074 -0.1937 S 0 0 0 0 0 0 0.2199 12.2884 3.3417 H 0 0 0 0 0 0 0.5658 10.7825 2.5023 H 0 0 0 0 0 0 1.0675 12.3148 1.7963 H 0 0 0 0 0 0 -1.3716 12.9801 1.5968 H 0 0 0 0 0 0 -1.8402 11.4166 2.2045 H 0 0 0 0 0 0 -2.7501 12.5707 -0.4607 H 0 0 0 0 0 0 -2.2913 11.3102 -1.5909 H 0 0 0 0 0 0 -4.1820 10.7878 -0.3934 H 0 0 0 0 0 0 -1.4716 9.3563 0.4547 H 0 0 0 0 0 0 2.7127 7.5865 -0.3312 H 0 0 0 0 0 0 -2.3356 4.0255 0.1659 H 0 0 0 0 0 0 -2.3449 1.5525 0.2564 H 0 0 0 0 0 0 -0.2097 0.2834 0.1510 H 0 0 0 0 0 0 1.9502 1.5023 -0.0469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03183326 > 3_R_7_5_2_4 > 11.2582 > 8.52166e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03183326-960 $$$$ ZINC03184493 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.6210 15.3177 -0.9065 C 0 0 0 0 0 0 -2.9641 13.9688 -0.5867 C 0 0 0 0 0 0 -3.9869 12.8374 -0.4039 C 0 0 0 0 0 0 -3.3409 11.5273 -0.0993 C 0 0 0 0 0 0 -3.0461 11.1405 1.1484 N 0 0 0 0 0 0 -2.4164 9.9054 1.1840 N 0 0 0 0 0 0 -2.2083 9.4138 -0.0398 C 0 0 0 0 0 0 -2.8560 10.3965 -1.3555 S 0 0 0 0 0 0 -1.6126 8.1270 -0.0998 N 0 0 0 0 0 0 -0.9166 7.4991 -1.0884 C 0 0 0 0 0 0 -0.4029 8.2121 -2.5161 S 0 0 0 0 0 0 -0.7121 6.2131 -0.6794 N 0 0 0 0 0 0 -0.0314 5.1824 -1.2275 C 0 0 0 0 0 0 0.6834 5.2096 -2.2269 O 0 0 0 0 0 0 -0.1308 3.9181 -0.4213 C 0 0 0 0 0 0 0.9983 3.0790 -0.2929 C 0 0 0 0 0 0 0.9221 1.8873 0.4543 C 0 0 0 0 0 0 -0.2889 1.5188 1.0701 C 0 0 0 0 0 0 -1.4259 2.3371 0.9313 C 0 0 0 0 0 0 -1.3505 3.5298 0.1848 C 0 0 0 0 0 0 -4.1979 15.2687 -1.8305 H 0 0 0 0 0 0 -4.2932 15.6299 -0.1065 H 0 0 0 0 0 0 -2.8679 16.0970 -1.0279 H 0 0 0 0 0 0 -2.3647 14.0645 0.3201 H 0 0 0 0 0 0 -2.2697 13.7070 -1.3864 H 0 0 0 0 0 0 -4.5894 12.7239 -1.3055 H 0 0 0 0 0 0 -4.6769 13.0801 0.4052 H 0 0 0 0 0 0 -1.6778 7.6568 0.7863 H 0 0 0 0 0 0 -1.1361 5.9403 0.1885 H 0 0 0 0 0 0 1.9295 3.3521 -0.7712 H 0 0 0 0 0 0 1.7923 1.2534 0.5496 H 0 0 0 0 0 0 -0.3477 0.6017 1.6390 H 0 0 0 0 0 0 -2.3589 2.0418 1.3905 H 0 0 0 0 0 0 -2.2432 4.1275 0.0687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03184493 > 5.78567 > 9.66887e-05 > 1 > ZINC03184493-961 $$$$ ZINC03194772 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.6845 7.1186 11.1298 C 0 0 0 0 0 0 3.5864 6.3987 10.5896 O 0 0 0 0 0 0 3.4050 6.4179 9.2242 C 0 0 0 0 0 0 2.3109 5.6930 8.7152 C 0 0 0 0 0 0 2.0492 5.6565 7.3320 C 0 0 0 0 0 0 2.8802 6.3476 6.4222 C 0 0 0 0 0 0 3.9776 7.0759 6.9324 C 0 0 0 0 0 0 4.2409 7.1126 8.3163 C 0 0 0 0 0 0 2.6086 6.3184 4.9759 C 0 0 0 0 0 0 3.1820 7.0859 3.9872 C 0 0 0 0 0 0 2.5647 6.7168 2.3997 S 0 0 0 0 0 0 1.5239 5.5068 3.1368 C 0 0 0 0 0 0 1.6614 5.4235 4.4569 N 0 0 0 0 0 0 0.6416 4.7097 2.4252 N 0 0 0 0 0 0 0.5657 4.7633 1.1046 N 0 0 0 0 0 0 -0.2500 3.9815 0.4815 C 0 0 0 0 0 0 -1.2114 3.0054 1.1633 C 0 0 0 0 0 0 -0.6773 1.5678 1.3106 C 0 0 0 0 0 0 -0.0722 0.9308 0.0433 C 0 0 0 0 0 0 -0.6191 1.4759 -1.2881 C 0 0 0 0 0 0 0.0469 2.8054 -1.6925 C 0 0 0 0 0 0 -0.3439 3.9612 -0.8929 N 0 0 0 0 0 0 4.6084 8.1846 10.9114 H 0 0 0 0 0 0 4.6910 7.0042 12.2137 H 0 0 0 0 0 0 5.6347 6.7382 10.7527 H 0 0 0 0 0 0 1.6643 5.1583 9.3954 H 0 0 0 0 0 0 1.2005 5.0928 6.9729 H 0 0 0 0 0 0 4.6348 7.6107 6.2646 H 0 0 0 0 0 0 5.0926 7.6812 8.6557 H 0 0 0 0 0 0 3.9300 7.8538 4.0923 H 0 0 0 0 0 0 0.1132 4.0356 2.9586 H 0 0 0 0 0 0 -1.5244 3.3871 2.1348 H 0 0 0 0 0 0 -2.1356 2.9811 0.5847 H 0 0 0 0 0 0 -1.5001 0.9426 1.6587 H 0 0 0 0 0 0 0.0688 1.5386 2.1059 H 0 0 0 0 0 0 -0.2353 -0.1468 0.0882 H 0 0 0 0 0 0 1.0114 1.0579 0.0593 H 0 0 0 0 0 0 -0.3939 0.7452 -2.0660 H 0 0 0 0 0 0 -1.7064 1.5599 -1.2707 H 0 0 0 0 0 0 1.1333 2.7058 -1.6629 H 0 0 0 0 0 0 -0.2086 3.0257 -2.7296 H 0 0 0 0 0 0 0.0559 4.7907 -1.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 M END > ZINC03194772 > -6.23922 > 7.52983e-05 > 1 > ZINC03194772-962 $$$$ ZINC03196602 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8827 -0.8807 -6.3911 C 0 0 0 0 0 0 5.3854 -1.3247 -5.0094 C 0 0 0 0 0 0 6.3123 -0.2759 -4.3772 C 0 0 0 0 0 0 4.2301 -1.6781 -4.0826 C 0 0 0 0 0 0 4.0928 -2.9936 -3.5931 C 0 0 0 0 0 0 3.0276 -3.3265 -2.7349 C 0 0 0 0 0 0 2.0884 -2.3459 -2.3492 C 0 0 0 0 0 0 2.2166 -1.0344 -2.8506 C 0 0 0 0 0 0 3.2827 -0.7014 -3.7080 C 0 0 0 0 0 0 1.0679 -2.6317 -1.5218 N 0 0 0 0 0 0 0.9960 -3.7757 -0.2357 S 0 0 0 0 0 0 1.0333 -5.1039 -0.8646 O 0 0 0 0 0 0 -0.1439 -3.3407 0.5829 O 0 0 0 0 0 0 2.5152 -3.4834 0.6698 C 0 0 0 0 0 0 2.6208 -2.3429 1.4899 C 0 0 0 0 0 0 3.8201 -2.0958 2.1892 C 0 0 0 0 0 0 4.9045 -2.9877 2.0652 C 0 0 0 0 0 0 4.7931 -4.1292 1.2459 C 0 0 0 0 0 0 3.5953 -4.3801 0.5455 C 0 0 0 0 0 0 6.6215 -2.6288 3.0630 Br 0 0 0 0 0 0 4.2859 0.0296 -6.3317 H 0 0 0 0 0 0 5.7148 -0.6860 -7.0681 H 0 0 0 0 0 0 4.2630 -1.6539 -6.8465 H 0 0 0 0 0 0 5.9789 -2.2280 -5.1598 H 0 0 0 0 0 0 5.7959 0.6682 -4.2032 H 0 0 0 0 0 0 6.6979 -0.6245 -3.4185 H 0 0 0 0 0 0 7.1685 -0.0700 -5.0200 H 0 0 0 0 0 0 4.7999 -3.7592 -3.8773 H 0 0 0 0 0 0 2.9353 -4.3460 -2.3910 H 0 0 0 0 0 0 1.5060 -0.2681 -2.5775 H 0 0 0 0 0 0 3.3697 0.3094 -4.0784 H 0 0 0 0 0 0 0.3258 -1.9538 -1.4740 H 0 0 0 0 0 0 1.7816 -1.6680 1.5752 H 0 0 0 0 0 0 3.9124 -1.2242 2.8206 H 0 0 0 0 0 0 5.6279 -4.8090 1.1567 H 0 0 0 0 0 0 3.4992 -5.2516 -0.0858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03196602 > -15.3119 > 5.76695e-05 > 1 > ZINC03196602-963 $$$$ ZINC03211805 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3879 9.7010 2.0686 C 0 0 0 0 0 0 1.5814 8.2329 2.0617 N 0 0 0 0 0 0 0.5430 7.4806 1.6138 C 0 0 0 0 0 0 -0.5038 8.0190 1.2340 O 0 0 0 0 0 0 0.7186 6.0264 1.5833 C 0 0 0 0 0 0 -0.2388 5.2577 1.0023 C 0 0 0 0 0 0 -0.2130 3.8045 0.7446 C 0 0 0 0 0 0 -1.1539 2.9336 1.3547 C 0 0 0 0 0 0 -2.1296 3.4154 2.2614 C 0 0 0 0 0 0 -3.0474 2.5321 2.8620 C 0 0 0 0 0 0 -3.0013 1.1585 2.5663 C 0 0 0 0 0 0 -2.0380 0.6651 1.6686 C 0 0 0 0 0 0 -1.1167 1.5442 1.0623 C 0 0 0 0 0 0 -0.1591 1.0351 0.1635 C 0 0 0 0 0 0 0.7579 1.9011 -0.4564 C 0 0 0 0 0 0 0.7276 3.2801 -0.1762 C 0 0 0 0 0 0 1.6115 4.1099 -0.8096 O 0 0 0 0 0 0 -4.3182 -0.1049 3.4295 Br 0 0 0 0 0 0 1.9387 5.4865 2.2030 C 0 0 0 0 0 0 2.0935 4.2838 2.4421 O 0 0 0 0 0 0 2.9183 6.3734 2.5219 N 0 0 0 0 0 0 2.7778 7.7253 2.4643 C 0 0 0 0 0 0 3.7050 8.4717 2.7901 O 0 0 0 0 0 0 4.1987 5.8224 3.0227 C 0 0 0 0 0 0 0.4364 9.9723 2.5297 H 0 0 0 0 0 0 2.1473 10.2617 2.6153 H 0 0 0 0 0 0 1.3810 10.0808 1.0460 H 0 0 0 0 0 0 -1.1000 5.7474 0.5711 H 0 0 0 0 0 0 -2.1888 4.4638 2.5125 H 0 0 0 0 0 0 -3.7887 2.9058 3.5529 H 0 0 0 0 0 0 -2.0141 -0.3924 1.4511 H 0 0 0 0 0 0 -0.1261 -0.0215 -0.0597 H 0 0 0 0 0 0 1.4784 1.4943 -1.1502 H 0 0 0 0 0 0 2.2218 3.6460 -1.3620 H 0 0 0 0 0 0 5.0520 6.4882 2.8842 H 0 0 0 0 0 0 4.1183 5.6058 4.0885 H 0 0 0 0 0 0 4.4766 4.8967 2.5153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03211805 > 2.49891 > 7.1918e-05 > 1 > ZINC03211805-964 $$$$ ZINC03217249 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.7840 -2.9429 5.6165 C 0 0 0 0 0 0 7.5265 -4.2693 5.5858 C 0 0 0 0 0 0 7.8137 -4.9192 6.8049 C 0 0 0 0 0 0 8.4985 -6.1479 6.8128 C 0 0 0 0 0 0 8.8970 -6.7366 5.6003 C 0 0 0 0 0 0 8.6147 -6.0955 4.3795 C 0 0 0 0 0 0 7.9336 -4.8527 4.3589 C 0 0 0 0 0 0 7.6053 -4.1630 3.1577 N 0 0 0 0 0 0 8.0487 -4.3326 1.8988 C 0 0 0 0 0 0 8.8771 -5.1723 1.5574 O 0 0 0 0 0 0 7.4791 -3.3762 0.8475 C 0 0 0 0 0 0 6.3439 -2.6939 1.3756 O 0 0 0 0 0 0 5.7638 -1.7171 0.6606 C 0 0 0 0 0 0 6.1739 -1.3447 -0.4381 O 0 0 0 0 0 0 4.5869 -1.1198 1.3516 C 0 0 0 0 0 0 4.0622 -1.6726 2.5566 C 0 0 0 0 0 0 2.9465 -1.0891 3.2003 C 0 0 0 0 0 0 2.3733 0.0487 2.6137 C 0 0 0 0 0 0 2.8704 0.5881 1.4465 C 0 0 0 0 0 0 3.9756 0.0288 0.7869 C 0 0 0 0 0 0 2.1355 1.6742 1.0989 O 0 0 0 0 0 0 1.1477 1.8027 2.0892 C 0 0 0 0 0 0 1.3103 0.7779 3.0364 O 0 0 0 0 0 0 9.7266 -8.2488 5.6120 Cl 0 0 0 0 0 0 5.8151 -3.0357 5.1256 H 0 0 0 0 0 0 6.6073 -2.6098 6.6396 H 0 0 0 0 0 0 7.3611 -2.1669 5.1124 H 0 0 0 0 0 0 7.5109 -4.4804 7.7446 H 0 0 0 0 0 0 8.7167 -6.6432 7.7477 H 0 0 0 0 0 0 8.9279 -6.5878 3.4719 H 0 0 0 0 0 0 6.9588 -3.3955 3.2518 H 0 0 0 0 0 0 7.2001 -3.9433 -0.0424 H 0 0 0 0 0 0 8.2623 -2.6708 0.5629 H 0 0 0 0 0 0 4.5007 -2.5559 2.9961 H 0 0 0 0 0 0 2.5407 -1.5035 4.1114 H 0 0 0 0 0 0 4.3447 0.4717 -0.1274 H 0 0 0 0 0 0 0.1602 1.7258 1.6325 H 0 0 0 0 0 0 1.2439 2.7729 2.5783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03217249 > 3.14639 > 0.000159908 > 1 > ZINC03217249-965 $$$$ ZINC03217270 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.7798 10.4913 -2.5533 C 0 0 0 0 0 0 5.4860 10.2455 -1.0824 C 0 0 0 0 0 0 6.4506 10.6422 -0.1332 C 0 0 0 0 0 0 6.2466 10.4004 1.2366 C 0 0 0 0 0 0 5.0765 9.7524 1.6685 C 0 0 0 0 0 0 4.0973 9.3548 0.7355 C 0 0 0 0 0 0 4.2879 9.6192 -0.6440 C 0 0 0 0 0 0 3.2965 9.1756 -1.5546 N 0 0 0 0 0 0 2.5309 9.9457 -2.3454 C 0 0 0 0 0 0 2.6892 11.1560 -2.4876 O 0 0 0 0 0 0 1.4228 9.2333 -3.1203 C 0 0 0 0 0 0 0.9446 8.1281 -2.3580 O 0 0 0 0 0 0 -0.0292 7.3530 -2.8571 C 0 0 0 0 0 0 -0.5224 7.5142 -3.9725 O 0 0 0 0 0 0 -0.4441 6.2696 -1.9277 C 0 0 0 0 0 0 -1.4177 5.3324 -2.3267 C 0 0 0 0 0 0 -1.7954 4.3154 -1.4315 C 0 0 0 0 0 0 -1.1904 4.2663 -0.1648 C 0 0 0 0 0 0 -0.2607 5.1578 0.2273 N 0 0 0 0 0 0 0.0965 6.1321 -0.6323 C 0 0 0 0 0 0 -1.6512 3.0194 0.9321 Cl 0 0 0 0 0 0 2.8435 8.6571 1.2363 C 0 0 0 0 0 0 5.2879 11.4048 -2.8878 H 0 0 0 0 0 0 6.8500 10.6038 -2.7265 H 0 0 0 0 0 0 5.4335 9.6628 -3.1705 H 0 0 0 0 0 0 7.3594 11.1307 -0.4535 H 0 0 0 0 0 0 6.9923 10.7066 1.9560 H 0 0 0 0 0 0 4.9355 9.5650 2.7231 H 0 0 0 0 0 0 2.9804 8.2251 -1.4500 H 0 0 0 0 0 0 1.8227 8.9003 -4.0796 H 0 0 0 0 0 0 0.6132 9.9378 -3.3208 H 0 0 0 0 0 0 -1.8730 5.3853 -3.3056 H 0 0 0 0 0 0 -2.5381 3.5820 -1.7085 H 0 0 0 0 0 0 0.8426 6.8164 -0.2568 H 0 0 0 0 0 0 2.8348 7.6161 0.9137 H 0 0 0 0 0 0 2.7892 8.6708 2.3251 H 0 0 0 0 0 0 1.9490 9.1513 0.8557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03217270 > -46.0609 > 0.000139039 > 1 > ZINC03217270-966 $$$$ ZINC03229273 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9140 11.9264 -2.2630 C 0 0 0 0 0 0 0.8971 11.3392 -0.8649 C 0 0 0 0 0 0 0.8349 9.9413 -0.6836 C 0 0 0 0 0 0 0.8115 9.3816 0.6122 C 0 0 0 0 0 0 0.8686 10.2425 1.7347 C 0 0 0 0 0 0 0.9308 11.6374 1.5554 C 0 0 0 0 0 0 0.9435 12.1878 0.2613 C 0 0 0 0 0 0 1.0345 14.1943 0.0370 Br 0 0 0 0 0 0 0.7625 7.9643 0.7045 N 0 0 0 0 0 0 0.4596 7.1744 1.7498 C 0 0 0 0 0 0 0.1518 7.5841 2.8657 O 0 0 0 0 0 0 0.5020 5.6662 1.5011 C 0 0 0 0 0 0 0.6837 5.1822 -0.2527 S 0 0 0 0 0 0 0.6556 3.4295 -0.0605 C 0 0 0 0 0 0 0.6190 2.7875 1.1125 N 0 0 0 0 0 0 0.6110 1.4425 0.8059 N 0 0 0 0 0 0 0.6443 1.4027 -0.5243 C 0 0 0 0 0 0 0.6739 2.6030 -1.1238 N 0 0 0 0 0 0 0.7141 2.9153 -2.5387 C 0 0 0 0 0 0 0.0589 12.5882 -2.4045 H 0 0 0 0 0 0 1.8241 12.5068 -2.4178 H 0 0 0 0 0 0 0.8722 11.1504 -3.0272 H 0 0 0 0 0 0 0.7990 9.2965 -1.5496 H 0 0 0 0 0 0 0.8726 9.8597 2.7441 H 0 0 0 0 0 0 0.9713 12.2900 2.4147 H 0 0 0 0 0 0 0.9296 7.4515 -0.1491 H 0 0 0 0 0 0 -0.4146 5.2292 1.8994 H 0 0 0 0 0 0 1.3292 5.2514 2.0782 H 0 0 0 0 0 0 0.6474 0.4714 -1.0723 H 0 0 0 0 0 0 -0.1593 3.5102 -2.8077 H 0 0 0 0 0 0 1.6169 3.4842 -2.7630 H 0 0 0 0 0 0 0.7153 1.9982 -3.1282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03229273 > -14.4158 > 0.000145787 > 1 > ZINC03229273-967 $$$$ ZINC03230151 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5171 2.2180 0.0588 C 0 0 0 0 0 0 0.2379 1.3804 0.2528 C 0 0 2 0 0 0 0.5359 0.3485 0.4462 H 0 0 0 0 0 0 -0.5975 1.3709 -1.0440 C 0 0 0 0 0 0 -1.9565 0.6953 -0.8330 C 0 0 0 0 0 0 -2.7781 1.4395 0.2293 C 0 0 0 0 0 0 -1.9431 1.8366 1.4326 C 0 0 0 0 0 0 -0.5932 1.8090 1.4662 C 0 0 0 0 0 0 0.1650 2.1627 2.5739 N 0 0 0 0 0 0 -0.4220 2.6448 3.7399 N 0 0 2 0 0 0 -0.7806 1.4907 4.9671 S 0 0 0 0 0 0 -1.1649 2.2545 6.1617 O 0 0 0 0 0 0 -1.6951 0.4998 4.3827 O 0 0 0 0 0 0 0.8042 0.7069 5.2615 C 0 0 0 0 0 0 1.1578 -0.4461 4.5322 C 0 0 0 0 0 0 2.4076 -1.0583 4.7587 C 0 0 0 0 0 0 3.2942 -0.5177 5.7117 C 0 0 0 0 0 0 2.9351 0.6341 6.4408 C 0 0 0 0 0 0 1.6864 1.2498 6.2169 C 0 0 0 0 0 0 5.0843 -1.3929 6.0305 Br 0 0 0 0 0 0 1.2824 3.2792 -0.0339 H 0 0 0 0 0 0 2.2203 2.0971 0.8822 H 0 0 0 0 0 0 2.0427 1.9183 -0.8484 H 0 0 0 0 0 0 -0.7581 2.3932 -1.3901 H 0 0 0 0 0 0 -0.0499 0.8601 -1.8370 H 0 0 0 0 0 0 -2.5115 0.6504 -1.7707 H 0 0 0 0 0 0 -1.8002 -0.3373 -0.5172 H 0 0 0 0 0 0 -3.2120 2.3459 -0.1939 H 0 0 0 0 0 0 -3.6086 0.8148 0.5604 H 0 0 0 0 0 0 -2.5145 2.1451 2.2952 H 0 0 0 0 0 0 1.1698 2.1111 2.4769 H 0 0 0 0 0 0 -1.2514 3.2060 3.5524 H 0 0 0 0 0 0 0.4674 -0.8494 3.8045 H 0 0 0 0 0 0 2.6882 -1.9427 4.2052 H 0 0 0 0 0 0 3.6189 1.0411 7.1715 H 0 0 0 0 0 0 1.3981 2.1319 6.7707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03230151 > 2_R_8_4_1_3 > 3.45708 > 0.000136264 > 1 > 2_R_8_4_1_3 > 10_R_11_9_32 > 2_R_8_4_1_3 > 10_R_11_9_32 > ZINC03230151-968 $$$$ ZINC03231072 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.5363 4.9439 3.6532 C 0 0 0 0 0 0 -0.2214 3.8172 3.2459 O 0 0 0 0 0 0 0.5909 2.6760 2.9977 C 0 0 0 0 0 0 -0.2825 1.5099 2.5075 C 0 0 0 0 0 0 -0.6677 1.6580 1.1077 N 0 0 0 0 0 0 -0.2292 0.6940 0.1121 C 0 0 0 0 0 0 -1.1543 0.9947 -1.0497 C 0 0 0 0 0 0 -1.1458 0.3517 -2.1003 O 0 0 0 0 0 0 -2.0210 2.1155 -0.6654 C 0 0 0 0 0 0 -1.7071 2.4259 0.6149 C 0 0 0 0 0 0 -2.3125 3.4112 1.3678 N 0 0 0 0 0 0 -3.1095 2.6610 -1.4823 C 0 0 0 0 0 0 -2.9787 2.9491 -2.7806 N 0 0 0 0 0 0 -4.1423 3.4743 -3.3570 C 0 0 0 0 0 0 -5.1564 3.6007 -2.4348 C 0 0 0 0 0 0 -4.6952 3.0628 -0.8416 S 0 0 0 0 0 0 -4.1608 3.8204 -4.7864 C 0 0 0 0 0 0 -5.1979 4.6215 -5.3172 C 0 0 0 0 0 0 -5.2212 4.9494 -6.6878 C 0 0 0 0 0 0 -4.2089 4.4780 -7.5432 C 0 0 0 0 0 0 -3.1730 3.6784 -7.0280 C 0 0 0 0 0 0 -3.1498 3.3514 -5.6575 C 0 0 0 0 0 0 -4.2327 4.7936 -8.8589 F 0 0 0 0 0 0 -0.1295 5.7875 3.8352 H 0 0 0 0 0 0 1.0823 4.7419 4.5757 H 0 0 0 0 0 0 1.2488 5.2398 2.8819 H 0 0 0 0 0 0 1.0869 2.3895 3.9263 H 0 0 0 0 0 0 1.3716 2.8987 2.2682 H 0 0 0 0 0 0 -1.1730 1.4129 3.1305 H 0 0 0 0 0 0 0.2730 0.5785 2.6237 H 0 0 0 0 0 0 -0.3651 -0.3328 0.4515 H 0 0 0 0 0 0 0.8103 0.8561 -0.1724 H 0 0 0 0 0 0 -2.8733 4.1243 0.9232 H 0 0 0 0 0 0 -1.7985 3.7422 2.1830 H 0 0 0 0 0 0 -6.1562 3.9697 -2.5973 H 0 0 0 0 0 0 -5.9805 4.9975 -4.6766 H 0 0 0 0 0 0 -6.0138 5.5638 -7.0879 H 0 0 0 0 0 0 -2.3972 3.3157 -7.6857 H 0 0 0 0 0 0 -2.3497 2.7325 -5.2762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 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 11 33 1 0 0 0 11 34 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 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03231072 > 46.5881 > 9.86527e-05 > 1 > ZINC03231072-969 $$$$ ZINC03234778 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.1725 3.4181 0.9306 C 0 0 0 0 0 0 0.8125 2.2674 1.1795 C 0 0 1 0 0 0 1.1560 2.3362 2.2127 H 0 0 0 0 0 0 0.1347 0.8957 0.9886 C 0 0 0 0 0 0 1.1674 -0.2362 0.9208 C 0 0 0 0 0 0 2.1289 -0.0294 -0.2607 C 0 0 0 0 0 0 2.6549 1.3952 -0.3385 C 0 0 0 0 0 0 2.0587 2.4131 0.3179 C 0 0 0 0 0 0 3.7891 1.5284 -1.1229 N 0 0 0 0 0 0 4.4276 2.7459 -1.3324 N 0 0 0 0 0 0 5.5266 2.8378 -2.0891 C 0 0 0 0 0 0 6.0322 1.8568 -2.6347 O 0 0 0 0 0 0 6.1427 4.2296 -2.2559 C 0 0 0 0 0 0 5.3608 5.1780 -1.5337 O 0 0 0 0 0 0 5.7361 6.5033 -1.5524 C 0 0 0 0 0 0 6.8699 6.9954 -2.2470 C 0 0 0 0 0 0 7.1847 8.3683 -2.2150 C 0 0 0 0 0 0 6.3743 9.2633 -1.4918 C 0 0 0 0 0 0 5.2470 8.7829 -0.7996 C 0 0 0 0 0 0 4.9300 7.4113 -0.8298 C 0 0 0 0 0 0 3.5412 6.8425 0.0271 Cl 0 0 0 0 0 0 -1.0452 3.3350 1.5791 H 0 0 0 0 0 0 0.2910 4.3854 1.1279 H 0 0 0 0 0 0 -0.5242 3.4230 -0.1017 H 0 0 0 0 0 0 -0.5717 0.7127 1.7993 H 0 0 0 0 0 0 -0.4495 0.8948 0.0670 H 0 0 0 0 0 0 1.7332 -0.2669 1.8530 H 0 0 0 0 0 0 0.6674 -1.2009 0.8298 H 0 0 0 0 0 0 2.9553 -0.7390 -0.1994 H 0 0 0 0 0 0 1.6010 -0.2393 -1.1920 H 0 0 0 0 0 0 2.4630 3.4129 0.2644 H 0 0 0 0 0 0 4.2102 0.7332 -1.5925 H 0 0 0 0 0 0 4.0213 3.5615 -0.8949 H 0 0 0 0 0 0 7.1664 4.2051 -1.8800 H 0 0 0 0 0 0 6.1659 4.4754 -3.3185 H 0 0 0 0 0 0 7.5155 6.3409 -2.8122 H 0 0 0 0 0 0 8.0509 8.7353 -2.7472 H 0 0 0 0 0 0 6.6159 10.3164 -1.4675 H 0 0 0 0 0 0 4.6214 9.4651 -0.2429 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 M END > ZINC03234778 > 2_S_8_4_1_3 > 9.5808 > 0.000103178 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03234778-970 $$$$ ZINC03234779 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.4875 1.5406 2.7524 C 0 0 0 0 0 0 -0.1525 0.6090 1.5793 C 0 0 2 0 0 0 0.2767 1.2152 0.7802 H 0 0 0 0 0 0 -1.4170 -0.0827 1.0316 C 0 0 0 0 0 0 -1.0609 -1.2377 0.0876 C 0 0 0 0 0 0 -0.2319 -2.3061 0.8188 C 0 0 0 0 0 0 0.9002 -1.7036 1.6359 C 0 0 0 0 0 0 0.9259 -0.3941 1.9632 C 0 0 0 0 0 0 1.8820 -2.6164 1.9858 N 0 0 0 0 0 0 3.0013 -2.2755 2.7373 N 0 0 0 0 0 0 3.9351 -3.1803 3.0504 C 0 0 0 0 0 0 3.8582 -4.3551 2.6903 O 0 0 0 0 0 0 5.1220 -2.6949 3.8872 C 0 0 0 0 0 0 4.9584 -1.3077 4.1725 O 0 0 0 0 0 0 5.9169 -0.6645 4.9242 C 0 0 0 0 0 0 7.0779 -1.2970 5.4361 C 0 0 0 0 0 0 8.0109 -0.5656 6.1973 C 0 0 0 0 0 0 7.7970 0.8012 6.4557 C 0 0 0 0 0 0 6.6471 1.4367 5.9511 C 0 0 0 0 0 0 5.7129 0.7081 5.1900 C 0 0 0 0 0 0 4.3076 1.5079 4.5800 Cl 0 0 0 0 0 0 0.3974 2.0769 3.0969 H 0 0 0 0 0 0 -1.2294 2.2853 2.4628 H 0 0 0 0 0 0 -0.8886 0.9831 3.5997 H 0 0 0 0 0 0 -2.0138 -0.4740 1.8571 H 0 0 0 0 0 0 -2.0462 0.6442 0.5163 H 0 0 0 0 0 0 -0.4943 -0.8511 -0.7607 H 0 0 0 0 0 0 -1.9666 -1.6854 -0.3228 H 0 0 0 0 0 0 0.1575 -3.0321 0.1037 H 0 0 0 0 0 0 -0.8800 -2.8543 1.5040 H 0 0 0 0 0 0 1.7512 0.0152 2.5263 H 0 0 0 0 0 0 1.8268 -3.5919 1.7108 H 0 0 0 0 0 0 3.0761 -1.3154 3.0446 H 0 0 0 0 0 0 5.1607 -3.2780 4.8084 H 0 0 0 0 0 0 6.0400 -2.8689 3.3241 H 0 0 0 0 0 0 7.2772 -2.3428 5.2593 H 0 0 0 0 0 0 8.8935 -1.0555 6.5839 H 0 0 0 0 0 0 8.5129 1.3619 7.0397 H 0 0 0 0 0 0 6.4777 2.4853 6.1463 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 M END > ZINC03234779 > 2_R_8_4_1_3 > 9.5808 > 8.74133e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03234779-971 $$$$ ZINC03250847 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.4344 2.4402 -2.1893 C 0 0 0 0 0 0 1.2901 1.6214 -1.2864 C 0 0 0 0 0 0 2.4964 1.8294 -0.6819 C 0 0 0 0 0 0 2.7891 0.6518 0.0657 C 0 0 0 0 0 0 1.7265 -0.1933 -0.1391 C 0 0 0 0 0 0 0.8109 0.3917 -0.9624 O 0 0 0 0 0 0 1.3736 -1.5672 0.3299 C 0 0 0 0 0 0 3.9585 0.3192 0.9106 C 0 0 0 0 0 0 4.0749 -0.7391 1.5285 O 0 0 0 0 0 0 4.8682 1.3036 0.9160 O 0 0 0 0 0 0 6.0544 1.1504 1.6907 C 0 0 0 0 0 0 6.9618 2.3719 1.5183 C 0 0 0 0 0 0 7.9480 2.4869 2.2412 O 0 0 0 0 0 0 6.6113 3.2481 0.5613 N 0 0 0 0 0 0 7.2192 4.4632 0.1384 C 0 0 0 0 0 0 8.3981 5.0044 0.7094 C 0 0 0 0 0 0 8.9316 6.2157 0.2277 C 0 0 0 0 0 0 8.2976 6.8996 -0.8260 C 0 0 0 0 0 0 7.1267 6.3693 -1.3985 C 0 0 0 0 0 0 6.5896 5.1587 -0.9203 C 0 0 0 0 0 0 5.1492 4.5347 -1.6464 Cl 0 0 0 0 0 0 -0.5240 2.6582 -1.7182 H 0 0 0 0 0 0 0.9165 3.3871 -2.4320 H 0 0 0 0 0 0 0.2405 1.9099 -3.1216 H 0 0 0 0 0 0 3.0975 2.7219 -0.7653 H 0 0 0 0 0 0 0.4153 -1.8894 -0.0779 H 0 0 0 0 0 0 2.1308 -2.2874 0.0201 H 0 0 0 0 0 0 1.3043 -1.5978 1.4173 H 0 0 0 0 0 0 5.8073 1.0389 2.7481 H 0 0 0 0 0 0 6.6052 0.2604 1.3807 H 0 0 0 0 0 0 5.7670 2.9956 0.0655 H 0 0 0 0 0 0 8.9170 4.5146 1.5187 H 0 0 0 0 0 0 9.8312 6.6192 0.6707 H 0 0 0 0 0 0 8.7086 7.8288 -1.1942 H 0 0 0 0 0 0 6.6372 6.8912 -2.2075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03250847 > -18.3621 > 0.000116605 > 1 > ZINC03250847-972 $$$$ ZINC03251649 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.3032 0.7658 -6.8214 C 0 0 0 0 0 0 3.7762 2.0706 -6.8794 C 0 0 0 0 0 0 2.6276 2.4015 -6.1349 C 0 0 0 0 0 0 2.0005 1.4236 -5.3295 C 0 0 0 0 0 0 2.5350 0.1162 -5.2703 C 0 0 0 0 0 0 3.6838 -0.2099 -6.0166 C 0 0 0 0 0 0 0.8306 1.7541 -4.5811 N 0 0 0 0 0 0 1.0168 2.2253 -3.3112 C 0 0 0 0 0 0 2.1217 2.3792 -2.7809 O 0 0 0 0 0 0 -0.2289 2.5531 -2.5795 C 0 0 0 0 0 0 -0.4022 3.0585 -1.2605 C 0 0 0 0 0 0 -1.6978 3.2333 -0.9367 C 0 0 0 0 0 0 -2.7872 2.7994 -2.2202 S 0 0 0 0 0 0 -1.4187 2.3579 -3.2310 C 0 0 0 0 0 0 -1.5937 1.8838 -4.5070 N 0 0 0 0 0 0 -0.4852 1.5995 -5.1367 C 0 0 0 0 0 0 -0.4619 0.9504 -6.8526 S 0 0 0 0 0 0 -2.2325 0.8780 -7.2411 C 0 0 0 0 0 0 -2.4656 0.3516 -8.6607 C 0 0 0 0 0 0 -3.8516 0.3083 -8.9295 O 0 0 0 0 0 0 -1.9333 3.7602 0.4197 C 0 0 0 0 0 0 -0.4886 4.0280 0.9235 C 0 0 0 0 0 0 0.4931 3.4485 -0.1384 C 0 0 0 0 0 0 5.1867 0.5147 -7.3905 H 0 0 0 0 0 0 4.2559 2.8197 -7.4924 H 0 0 0 0 0 0 2.2330 3.4064 -6.1823 H 0 0 0 0 0 0 2.0692 -0.6379 -4.6522 H 0 0 0 0 0 0 4.0927 -1.2087 -5.9683 H 0 0 0 0 0 0 -2.7299 0.2347 -6.5140 H 0 0 0 0 0 0 -2.6610 1.8754 -7.1337 H 0 0 0 0 0 0 -1.9748 0.9960 -9.3916 H 0 0 0 0 0 0 -2.0439 -0.6487 -8.7703 H 0 0 0 0 0 0 -3.9875 -0.0177 -9.8074 H 0 0 0 0 0 0 -2.5368 4.6683 0.3976 H 0 0 0 0 0 0 -2.4419 3.0174 1.0351 H 0 0 0 0 0 0 -0.3148 3.6086 1.9149 H 0 0 0 0 0 0 -0.3329 5.1047 1.0005 H 0 0 0 0 0 0 1.0263 2.5799 0.2495 H 0 0 0 0 0 0 1.2350 4.1849 -0.4495 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 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 2 0 0 0 10 11 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 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 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03251649 > 60.7455 > 6.92688e-05 > 1 > ZINC03251649-973 $$$$ ZINC03253246 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0181 0.0076 0.0130 C 0 0 0 0 0 0 -0.0747 1.4156 0.0202 C 0 0 0 0 0 0 1.1134 2.1682 0.0041 C 0 0 0 0 0 0 2.3574 1.5113 -0.0194 C 0 0 0 0 0 0 2.4161 0.1029 -0.0266 C 0 0 0 0 0 0 1.2259 -0.6661 -0.0099 C 0 0 0 0 0 0 1.2397 -2.1599 -0.0175 C 0 0 0 0 0 0 0.2068 -2.8340 -0.0158 O 0 0 0 0 0 0 2.6079 -2.8618 -0.0292 C 0 0 0 0 0 0 2.4516 -4.3198 -0.0146 N 0 0 0 0 0 0 2.3027 -5.0680 -1.1093 C 0 0 0 0 0 0 2.3769 -4.6895 -2.2780 O 0 0 0 0 0 0 2.0183 -6.5032 -0.6808 C 0 0 0 0 0 0 3.1109 -7.4858 -1.1597 C 0 0 0 0 0 0 2.8227 -8.9256 -0.6952 C 0 0 0 0 0 0 1.4267 -9.3881 -1.1467 C 0 0 0 0 0 0 0.3298 -8.4179 -0.6758 C 0 0 0 0 0 0 0.6212 -6.9787 -1.1399 C 0 0 0 0 0 0 2.0664 -6.3150 0.7576 N 0 0 0 0 0 0 2.2951 -5.0457 1.1002 C 0 0 0 0 0 0 2.3560 -4.6288 2.2529 O 0 0 0 0 0 0 1.0465 3.8913 0.0128 Cl 0 0 0 0 0 0 -0.9411 -0.5561 0.0255 H 0 0 0 0 0 0 -1.0302 1.9192 0.0380 H 0 0 0 0 0 0 3.2681 2.0922 -0.0321 H 0 0 0 0 0 0 3.3891 -0.3643 -0.0455 H 0 0 0 0 0 0 3.1628 -2.5547 -0.9167 H 0 0 0 0 0 0 3.1846 -2.5425 0.8399 H 0 0 0 0 0 0 3.1622 -7.4654 -2.2502 H 0 0 0 0 0 0 4.0949 -7.1710 -0.8083 H 0 0 0 0 0 0 2.8982 -8.9887 0.3910 H 0 0 0 0 0 0 3.5816 -9.6008 -1.0924 H 0 0 0 0 0 0 1.2253 -10.3904 -0.7663 H 0 0 0 0 0 0 1.4024 -9.4644 -2.2349 H 0 0 0 0 0 0 0.2507 -8.4494 0.4115 H 0 0 0 0 0 0 -0.6388 -8.7402 -1.0601 H 0 0 0 0 0 0 -0.1551 -6.3037 -0.7742 H 0 0 0 0 0 0 0.5640 -6.9352 -2.2294 H 0 0 0 0 0 0 1.8964 -7.0484 1.4259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03253246 > -4.39493 > 4.75626e-05 > 1 > ZINC03253246-974 $$$$ ZINC03258209 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7428 0.8273 11.0046 C 0 0 0 0 0 0 -3.4178 1.6961 9.9626 C 0 0 0 0 0 0 -2.6750 2.2349 8.8896 C 0 0 0 0 0 0 -3.3196 3.0339 7.9247 C 0 0 0 0 0 0 -4.6988 3.3057 8.0221 C 0 0 0 0 0 0 -5.4387 2.7671 9.0942 C 0 0 0 0 0 0 -4.8005 1.9646 10.0606 C 0 0 0 0 0 0 -5.5187 1.4530 11.0874 F 0 0 0 0 0 0 -2.3643 3.7021 6.5616 S 0 0 0 0 0 0 -1.1647 4.3518 7.1082 O 0 0 0 0 0 0 -3.2583 4.4444 5.6605 O 0 0 0 0 0 0 -1.7969 2.3244 5.7018 N 0 0 0 0 0 0 -2.6224 1.5311 4.9018 C 0 0 0 0 0 0 -3.7229 0.4749 5.5813 S 0 0 0 0 0 0 -2.3137 1.6484 3.5831 N 0 0 0 0 0 0 -2.8703 0.9959 2.4505 C 0 0 0 0 0 0 -4.2628 0.8444 2.2539 C 0 0 0 0 0 0 -4.7500 0.2270 1.0879 C 0 0 0 0 0 0 -3.8507 -0.2218 0.1042 C 0 0 0 0 0 0 -2.4652 -0.0426 0.2796 C 0 0 0 0 0 0 -1.9629 0.5783 1.4509 C 0 0 0 0 0 0 -0.6219 0.8123 1.6847 O 0 0 0 0 0 0 0.3168 0.3441 0.7269 C 0 0 0 0 0 0 -2.9094 1.2360 12.0017 H 0 0 0 0 0 0 -3.1576 -0.1808 10.9765 H 0 0 0 0 0 0 -1.6677 0.7601 10.8379 H 0 0 0 0 0 0 -1.6171 2.0411 8.7905 H 0 0 0 0 0 0 -5.1823 3.9158 7.2733 H 0 0 0 0 0 0 -6.4973 2.9634 9.1773 H 0 0 0 0 0 0 -0.9233 2.6468 5.2985 H 0 0 0 0 0 0 -1.4846 2.1715 3.3526 H 0 0 0 0 0 0 -4.9681 1.2006 2.9905 H 0 0 0 0 0 0 -5.8143 0.1024 0.9487 H 0 0 0 0 0 0 -4.2251 -0.6956 -0.7919 H 0 0 0 0 0 0 -1.8093 -0.3867 -0.5048 H 0 0 0 0 0 0 0.2542 -0.7379 0.6022 H 0 0 0 0 0 0 1.3256 0.5777 1.0671 H 0 0 0 0 0 0 0.1755 0.8289 -0.2401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 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 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03258209 > -8.35621 > 0.000133853 > 1 > ZINC03258209-975 $$$$ ZINC03268162 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1061 5.9779 -1.6987 C 0 0 0 0 0 0 0.0546 5.5451 -0.2318 C 0 0 0 0 0 0 -0.0051 4.0993 -0.0547 N 0 0 0 0 0 0 -1.2679 3.5072 0.1514 C 0 0 0 0 0 0 -2.2738 4.2222 0.1989 O 0 0 0 0 0 0 -1.2875 2.0375 0.2983 C 0 0 0 0 0 0 -0.0988 1.3403 0.2300 C 0 0 0 0 0 0 1.1312 1.9808 0.0395 N 0 0 0 0 0 0 1.1979 3.3822 -0.1369 C 0 0 0 0 0 0 2.2704 3.9587 -0.3389 O 0 0 0 0 0 0 2.4067 1.2914 -0.1034 C 0 0 0 0 0 0 2.9244 1.1833 -1.5323 C 0 0 0 0 0 0 2.0797 0.7214 -2.5649 C 0 0 0 0 0 0 2.5630 0.6182 -3.8837 C 0 0 0 0 0 0 3.8933 0.9751 -4.1763 C 0 0 0 0 0 0 4.7399 1.4347 -3.1491 C 0 0 0 0 0 0 4.2571 1.5369 -1.8299 C 0 0 0 0 0 0 -0.0531 -0.0509 0.3061 N 0 0 0 0 0 0 -2.5986 1.3077 0.4817 C 0 0 0 0 0 0 -2.6758 0.1698 0.9591 O 0 0 0 0 0 0 -3.9188 1.9649 0.0472 C 0 0 0 0 0 0 -5.2740 0.8125 -0.1317 Cl 0 0 0 0 0 0 -0.0493 7.0628 -1.7889 H 0 0 0 0 0 0 0.6802 5.5538 -2.3245 H 0 0 0 0 0 0 -1.0679 5.6627 -2.1041 H 0 0 0 0 0 0 -0.7069 5.9976 0.4053 H 0 0 0 0 0 0 0.9985 5.9002 0.1854 H 0 0 0 0 0 0 3.1171 1.8218 0.5348 H 0 0 0 0 0 0 2.3279 0.3034 0.3429 H 0 0 0 0 0 0 1.0583 0.4435 -2.3488 H 0 0 0 0 0 0 1.9131 0.2654 -4.6713 H 0 0 0 0 0 0 4.2640 0.8982 -5.1881 H 0 0 0 0 0 0 5.7596 1.7125 -3.3732 H 0 0 0 0 0 0 4.9113 1.8986 -1.0497 H 0 0 0 0 0 0 0.8022 -0.5866 0.3092 H 0 0 0 0 0 0 -0.8937 -0.5607 0.5778 H 0 0 0 0 0 0 -4.2187 2.7079 0.7860 H 0 0 0 0 0 0 -3.7927 2.4696 -0.9102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 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 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03268162 > 50.2787 > 6.86584e-05 > 1 > ZINC03268162-976 $$$$ ZINC03271480 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8509 2.7526 -1.5375 C 0 0 0 0 0 0 3.4219 2.4044 -0.1398 C 0 0 0 0 0 0 4.2468 2.4720 0.9607 C 0 0 0 0 0 0 3.4188 1.9960 2.4246 S 0 0 0 0 0 0 1.9434 1.7004 1.5547 C 0 0 0 0 0 0 2.1062 1.9611 0.2156 C 0 0 0 0 0 0 0.9096 1.7477 -0.6542 C 0 0 0 0 0 0 0.8943 1.9381 -1.8681 O 0 0 0 0 0 0 -0.1786 1.3206 0.0066 N 0 0 0 0 0 0 -1.0183 1.1589 -0.5232 H 0 0 0 0 0 0 -0.2000 1.0954 1.3929 C 0 0 0 0 0 0 0.8050 1.2627 2.2039 N 0 0 0 0 0 0 -1.5562 0.6191 1.8864 C 0 0 0 0 0 0 -2.5505 0.6185 0.8659 O 0 0 0 0 0 0 -3.7923 0.1972 1.1643 C 0 0 0 0 0 0 -4.1117 -0.2003 2.2872 O 0 0 0 0 0 0 -4.7383 0.2548 0.0023 C 0 0 0 0 0 0 -4.2969 0.7578 -1.2494 C 0 0 0 0 0 0 -5.1653 0.8209 -2.3558 C 0 0 0 0 0 0 -6.4941 0.3819 -2.2310 C 0 0 0 0 0 0 -6.9509 -0.1182 -0.9994 C 0 0 0 0 0 0 -6.0895 -0.1848 0.1132 C 0 0 0 0 0 0 -6.6145 -0.6836 1.2733 O 0 0 0 0 0 0 5.6811 2.8853 1.0134 C 0 0 0 0 0 0 3.2473 3.5661 -1.9406 H 0 0 0 0 0 0 4.8929 3.0659 -1.5890 H 0 0 0 0 0 0 3.7355 1.8992 -2.2061 H 0 0 0 0 0 0 -1.4463 -0.3866 2.2951 H 0 0 0 0 0 0 -1.8777 1.2657 2.7044 H 0 0 0 0 0 0 -3.2850 1.1073 -1.3869 H 0 0 0 0 0 0 -4.8121 1.2070 -3.3017 H 0 0 0 0 0 0 -7.1645 0.4282 -3.0768 H 0 0 0 0 0 0 -7.9735 -0.4547 -0.9049 H 0 0 0 0 0 0 -5.9864 -0.6910 1.9876 H 0 0 0 0 0 0 6.0687 2.8379 2.0314 H 0 0 0 0 0 0 6.2956 2.2331 0.3927 H 0 0 0 0 0 0 5.8030 3.9086 0.6582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 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 11 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 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03271480 > -11.5054 > 0.000109822 > 1 > ZINC03271480-977 $$$$ ZINC03271480 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.4492 2.2091 -1.2440 C 0 0 0 0 0 0 3.4407 2.2932 -0.1309 C 0 0 0 0 0 0 3.5060 3.2037 0.9047 C 0 0 0 0 0 0 2.2036 3.0757 2.0565 S 0 0 0 0 0 0 1.4934 1.7484 1.1636 C 0 0 0 0 0 0 2.2694 1.4369 0.0074 C 0 0 0 0 0 0 1.7421 0.3687 -0.7570 C 0 0 0 0 0 0 2.3685 -0.0482 -1.8893 O 0 0 0 0 0 0 0.6133 -0.2520 -0.3769 N 0 0 0 0 0 0 3.1367 0.4770 -2.0393 H 0 0 0 0 0 0 -0.0053 0.1481 0.7311 C 0 0 0 0 0 0 0.3490 1.1270 1.5607 N 0 0 0 0 0 0 -1.2916 -0.5731 1.0669 C 0 0 0 0 0 0 -2.4104 0.1007 0.5196 O 0 0 0 0 0 0 -3.6339 -0.3825 0.7465 C 0 0 0 0 0 0 -3.8442 -1.3968 1.4184 O 0 0 0 0 0 0 -4.7228 0.4283 0.1080 C 0 0 0 0 0 0 -4.3944 1.5789 -0.6552 C 0 0 0 0 0 0 -5.3960 2.3582 -1.2649 C 0 0 0 0 0 0 -6.7474 2.0008 -1.1226 C 0 0 0 0 0 0 -7.0931 0.8645 -0.3707 C 0 0 0 0 0 0 -6.0978 0.0787 0.2427 C 0 0 0 0 0 0 -6.5191 -1.0096 0.9558 O 0 0 0 0 0 0 4.5540 4.2482 1.1165 C 0 0 0 0 0 0 3.9839 2.3847 -2.2146 H 0 0 0 0 0 0 5.2450 2.9469 -1.1402 H 0 0 0 0 0 0 4.9308 1.2309 -1.2697 H 0 0 0 0 0 0 -1.2468 -1.5928 0.6808 H 0 0 0 0 0 0 -1.3907 -0.6414 2.1515 H 0 0 0 0 0 0 -3.3663 1.8841 -0.7869 H 0 0 0 0 0 0 -5.1261 3.2308 -1.8425 H 0 0 0 0 0 0 -7.5196 2.5953 -1.5885 H 0 0 0 0 0 0 -8.1327 0.5905 -0.2622 H 0 0 0 0 0 0 -5.7945 -1.4941 1.3369 H 0 0 0 0 0 0 4.3571 4.8320 2.0162 H 0 0 0 0 0 0 5.5389 3.7939 1.2259 H 0 0 0 0 0 0 4.5890 4.9398 0.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03271480 > -38.0267 > 0.000131506 > 1 > ZINC03271480-978 $$$$ ZINC03281508 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.3920 3.0210 0.0323 C 0 0 0 0 0 0 -1.2061 1.6475 0.2589 C 0 0 0 0 0 0 0.0971 1.1218 0.3142 C 0 0 0 0 0 0 1.2273 1.9548 0.1489 C 0 0 0 0 0 0 1.0442 3.3470 -0.1000 C 0 0 0 0 0 0 -0.2771 3.8606 -0.1475 C 0 0 0 0 0 0 2.1855 4.2612 -0.3374 C 0 0 0 0 0 0 2.0345 5.5307 -0.4768 N 0 0 0 0 0 0 3.1635 6.2639 -0.6872 N 0 0 0 0 0 0 3.2143 7.6053 -0.8694 C 0 0 0 0 0 0 4.6660 8.3700 -1.1248 S 0 0 0 0 0 0 1.9832 8.1747 -0.8121 N 0 0 0 0 0 0 1.6775 9.5956 -0.9704 C 0 0 0 0 0 0 1.7267 10.3137 0.3935 C 0 0 0 0 0 0 1.3306 11.7930 0.2627 C 0 0 0 0 0 0 -0.0528 11.9464 -0.3889 C 0 0 0 0 0 0 -0.1043 11.2326 -1.7490 C 0 0 0 0 0 0 0.2884 9.7524 -1.6171 C 0 0 0 0 0 0 2.5594 1.3312 0.2409 N 0 3 0 0 0 0 2.7602 0.3295 -0.4362 O 0 0 0 0 0 0 3.3800 1.8191 1.0107 O 0 5 0 0 0 0 -2.3910 3.4320 -0.0108 H 0 0 0 0 0 0 -2.0604 0.9983 0.3919 H 0 0 0 0 0 0 0.2393 0.0651 0.4926 H 0 0 0 0 0 0 -0.4533 4.9107 -0.3332 H 0 0 0 0 0 0 3.1882 3.8366 -0.4024 H 0 0 0 0 0 0 4.0395 5.7588 -0.7074 H 0 0 0 0 0 0 1.2183 7.5389 -0.6425 H 0 0 0 0 0 0 2.4060 10.0576 -1.6389 H 0 0 0 0 0 0 1.0586 9.8198 1.1001 H 0 0 0 0 0 0 2.7296 10.2428 0.8172 H 0 0 0 0 0 0 2.0778 12.3164 -0.3357 H 0 0 0 0 0 0 1.3360 12.2674 1.2446 H 0 0 0 0 0 0 -0.2899 13.0037 -0.5137 H 0 0 0 0 0 0 -0.8174 11.5353 0.2718 H 0 0 0 0 0 0 0.5719 11.7279 -2.4475 H 0 0 0 0 0 0 -1.1040 11.3165 -2.1764 H 0 0 0 0 0 0 0.2819 9.2845 -2.6026 H 0 0 0 0 0 0 -0.4631 9.2331 -1.0210 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 19 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 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03281508 > 13.5785 > 6.54873e-05 > 1 > ZINC03281508-979 $$$$ ZINC03283331 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2091 0.8714 -2.6416 C 0 0 0 0 0 0 -0.8071 1.4541 -1.3555 C 0 0 0 0 0 0 -0.1663 0.8692 -0.0887 C 0 0 0 0 0 0 -0.7715 1.4541 1.1729 C 0 0 0 0 0 0 -1.6837 0.7822 1.9142 C 0 0 0 0 0 0 -2.2297 1.3839 3.1273 C 0 0 0 0 0 0 -3.0626 0.8500 3.8542 O 0 0 0 0 0 0 -1.7475 2.6080 3.4137 N 0 0 0 0 0 0 -2.1007 3.0513 4.2457 H 0 0 0 0 0 0 -0.8016 3.2724 2.6353 C 0 0 0 0 0 0 -0.3282 2.7245 1.5609 N 0 0 0 0 0 0 -0.4124 4.8870 3.3518 S 0 0 0 0 0 0 0.8267 5.4731 2.1646 C 0 0 0 0 0 0 1.2839 6.8371 2.5520 C 0 0 0 0 0 0 2.2668 7.0312 3.4409 N 0 0 0 0 0 0 2.4781 8.3935 3.6243 C 0 0 0 0 0 0 3.4256 8.9904 4.4817 C 0 0 0 0 0 0 3.5451 10.3910 4.5794 C 0 0 0 0 0 0 2.7092 11.2245 3.8118 C 0 0 0 0 0 0 1.7539 10.6577 2.9467 C 0 0 0 0 0 0 1.6434 9.2577 2.8573 C 0 0 0 0 0 0 0.5493 8.2950 1.8697 S 0 0 0 0 0 0 0.8605 1.0736 -2.7062 H 0 0 0 0 0 0 -0.3499 -0.2088 -2.6891 H 0 0 0 0 0 0 -0.6824 1.3064 -3.5224 H 0 0 0 0 0 0 -1.8819 1.2686 -1.3400 H 0 0 0 0 0 0 -0.6833 2.5380 -1.3589 H 0 0 0 0 0 0 -0.2783 -0.2160 -0.0776 H 0 0 0 0 0 0 0.9067 1.0665 -0.0862 H 0 0 0 0 0 0 -2.0201 -0.2004 1.6182 H 0 0 0 0 0 0 1.6771 4.7906 2.1458 H 0 0 0 0 0 0 0.3992 5.5006 1.1620 H 0 0 0 0 0 0 4.0643 8.3489 5.0685 H 0 0 0 0 0 0 4.2789 10.8251 5.2442 H 0 0 0 0 0 0 2.8024 12.2999 3.8884 H 0 0 0 0 0 0 1.1069 11.2868 2.3532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC03283331 > -35.4731 > 8.9122e-05 > 1 > ZINC03283331-980 $$$$ ZINC03293975 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1641 -1.0102 -1.9241 C 0 0 0 0 0 0 -0.0242 -0.3151 -2.2225 C 0 0 0 0 0 0 0.0197 1.0324 -2.6229 C 0 0 0 0 0 0 1.2725 1.6849 -2.7502 C 0 0 0 0 0 0 2.4565 0.9902 -2.4400 C 0 0 0 0 0 0 2.4196 -0.3613 -2.0255 C 0 0 0 0 0 0 3.7037 -1.0554 -1.7143 C 0 0 0 0 0 0 4.8010 -0.5009 -1.8059 O 0 0 0 0 0 0 3.6231 -2.5187 -1.2638 C 0 0 0 0 0 0 4.9219 -3.0300 -1.0038 O 0 0 0 0 0 0 5.0597 -4.2985 -0.5978 C 0 0 0 0 0 0 4.0889 -5.0445 -0.4406 O 0 0 0 0 0 0 6.4977 -4.6938 -0.3632 C 0 0 0 0 0 0 7.5169 -3.7287 -0.5863 C 0 0 0 0 0 0 8.8761 -4.0336 -0.3862 C 0 0 0 0 0 0 9.2507 -5.3155 0.0436 C 0 0 0 0 0 0 8.2633 -6.2892 0.2719 C 0 0 0 0 0 0 6.8963 -5.9963 0.0748 C 0 0 0 0 0 0 6.0234 -6.9909 0.3186 N 0 0 0 0 0 0 10.9159 -5.6931 0.2902 Cl 0 0 0 0 0 0 1.3580 2.9942 -3.1644 O 0 0 0 0 0 0 0.1780 3.4932 -3.7844 C 0 0 0 0 0 0 -1.0472 3.1050 -2.9421 C 0 0 0 0 0 0 -1.1604 1.6869 -2.8918 O 0 0 0 0 0 0 1.0806 -2.0418 -1.6159 H 0 0 0 0 0 0 -0.9793 -0.8126 -2.1367 H 0 0 0 0 0 0 3.4022 1.5065 -2.5321 H 0 0 0 0 0 0 3.0126 -2.5842 -0.3623 H 0 0 0 0 0 0 3.1429 -3.1093 -2.0451 H 0 0 0 0 0 0 7.2774 -2.7283 -0.9177 H 0 0 0 0 0 0 9.6325 -3.2825 -0.5626 H 0 0 0 0 0 0 8.5726 -7.2697 0.6024 H 0 0 0 0 0 0 5.0268 -6.8421 0.1941 H 0 0 0 0 0 0 6.3091 -7.9093 0.6263 H 0 0 0 0 0 0 0.2545 4.5773 -3.8679 H 0 0 0 0 0 0 0.0947 3.0956 -4.7970 H 0 0 0 0 0 0 -0.9655 3.5064 -1.9309 H 0 0 0 0 0 0 -1.9562 3.5166 -3.3808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 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 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03293975 > 41.3392 > 6.96421e-05 > 1 > ZINC03293975-981 $$$$ ZINC03301981 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.9338 5.1423 -2.1062 C 0 0 0 0 0 0 6.4916 4.3494 -3.3254 C 0 0 0 0 0 0 7.1057 4.6166 -4.5679 C 0 0 0 0 0 0 6.7260 3.9046 -5.7201 C 0 0 0 0 0 0 5.7325 2.9146 -5.6356 C 0 0 0 0 0 0 5.1152 2.6408 -4.4012 C 0 0 0 0 0 0 5.4774 3.3623 -3.2358 C 0 0 0 0 0 0 4.8999 3.1038 -1.9583 N 0 0 0 0 0 0 3.6908 2.5775 -1.6798 C 0 0 0 0 0 0 2.8609 2.2706 -2.5302 O 0 0 0 0 0 0 3.3391 2.3888 -0.2029 C 0 0 0 0 0 0 2.1471 1.5167 -0.0868 N 0 3 0 0 0 0 0.9064 2.0736 -0.0504 C 0 0 0 0 0 0 -0.2436 1.2656 0.0801 C 0 0 0 0 0 0 -0.0918 -0.1327 0.1794 C 0 0 0 0 0 0 1.2071 -0.6923 0.1444 C 0 0 0 0 0 0 2.3149 0.1759 0.0126 C 0 0 0 0 0 0 1.4637 -2.1526 0.2460 C 0 0 0 0 0 0 2.6033 -2.6071 0.2812 O 0 0 0 0 0 0 0.2691 -3.0959 0.3088 C 0 0 0 0 0 0 5.2740 2.0280 -7.0412 Cl 0 0 0 0 0 0 7.3934 4.4869 -1.3663 H 0 0 0 0 0 0 7.6697 5.9016 -2.3749 H 0 0 0 0 0 0 6.0865 5.6559 -1.6513 H 0 0 0 0 0 0 7.8757 5.3709 -4.6500 H 0 0 0 0 0 0 7.1995 4.1125 -6.6692 H 0 0 0 0 0 0 4.3699 1.8606 -4.3809 H 0 0 0 0 0 0 5.4689 3.4183 -1.1866 H 0 0 0 0 0 0 3.1124 3.3464 0.2667 H 0 0 0 0 0 0 4.1593 1.9229 0.3445 H 0 0 0 0 0 0 0.8572 3.1490 -0.1458 H 0 0 0 0 0 0 -1.2330 1.7091 0.0952 H 0 0 0 0 0 0 -0.9721 -0.7567 0.2772 H 0 0 0 0 0 0 3.3344 -0.1830 -0.0274 H 0 0 0 0 0 0 -0.3659 -2.9708 -0.5679 H 0 0 0 0 0 0 0.6112 -4.1309 0.3354 H 0 0 0 0 0 0 -0.3209 -2.9099 1.2059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M CHG 1 12 1 M END > ZINC03301981 > 6.30302 > 0.000101784 > 1 > ZINC03301981-982 $$$$ ZINC03308554 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.3209 4.8317 1.0069 C 0 0 0 0 0 0 -5.0408 4.1581 0.5036 C 0 0 0 0 0 0 -3.5712 5.1404 0.9245 S 0 0 0 0 0 0 -2.3131 4.1162 0.2303 C 0 0 0 0 0 0 -2.5306 2.9663 -0.4199 N 0 0 0 0 0 0 -1.3525 2.3761 -0.8560 N 0 0 0 0 0 0 -0.2776 3.0988 -0.5176 C 0 0 0 0 0 0 -0.6218 4.5802 0.3589 S 0 0 0 0 0 0 1.0529 2.7398 -0.8385 N 0 0 0 0 0 0 1.5329 1.6000 -1.3611 C 0 0 0 0 0 0 0.8507 0.6338 -1.6860 O 0 0 0 0 0 0 3.0539 1.5295 -1.5567 C 0 0 0 0 0 0 3.7985 2.5030 -0.6758 C 0 0 0 0 0 0 4.5749 3.5636 -1.0856 C 0 0 0 0 0 0 5.1013 4.2574 -0.0295 O 0 0 0 0 0 0 4.6805 3.6151 1.1156 C 0 0 0 0 0 0 3.8677 2.5088 0.7607 C 0 0 0 0 0 0 3.3373 1.7353 1.8177 C 0 0 0 0 0 0 3.6123 2.0651 3.1632 C 0 0 0 0 0 0 4.4257 3.1752 3.4813 C 0 0 0 0 0 0 4.9664 3.9630 2.4446 C 0 0 0 0 0 0 4.7102 3.5169 4.9292 C 0 0 0 0 0 0 -6.3024 4.9507 2.0905 H 0 0 0 0 0 0 -6.4457 5.8197 0.5628 H 0 0 0 0 0 0 -7.1991 4.2382 0.7517 H 0 0 0 0 0 0 -5.0890 4.0293 -0.5786 H 0 0 0 0 0 0 -4.9461 3.1639 0.9427 H 0 0 0 0 0 0 1.7660 3.4074 -0.5911 H 0 0 0 0 0 0 3.3789 0.5093 -1.3476 H 0 0 0 0 0 0 3.2700 1.7088 -2.6103 H 0 0 0 0 0 0 4.8396 3.9501 -2.0610 H 0 0 0 0 0 0 2.7150 0.8815 1.5920 H 0 0 0 0 0 0 3.1947 1.4571 3.9550 H 0 0 0 0 0 0 5.5905 4.8188 2.6512 H 0 0 0 0 0 0 4.8036 2.6111 5.5294 H 0 0 0 0 0 0 5.6394 4.0792 5.0261 H 0 0 0 0 0 0 3.8999 4.1190 5.3411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03308554 > -9.517 > 9.71467e-05 > 1 > ZINC03308554-983 $$$$ ZINC03308731 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 9.0404 -6.0501 -0.1238 C 0 0 0 0 0 0 8.5336 -4.9646 0.7712 C 0 0 0 0 0 0 9.1713 -4.4120 1.8530 C 0 0 0 0 0 0 8.2101 -3.1687 2.6077 S 0 0 0 0 0 0 6.9542 -3.4547 1.4108 C 0 0 0 0 0 0 7.2764 -4.4066 0.5309 N 0 0 0 0 0 0 5.4585 -2.5243 1.4208 S 0 0 0 0 0 0 4.3768 -3.6087 0.4122 C 0 0 1 0 0 0 4.9440 -3.9392 -0.4580 H 0 0 0 0 0 0 3.9434 -4.8485 1.2167 C 0 0 0 0 0 0 3.1561 -2.8820 -0.1782 C 0 0 0 0 0 0 2.2993 -3.5309 -0.7753 O 0 0 0 0 0 0 3.1046 -1.5515 0.0080 N 0 0 0 0 0 0 2.1284 -0.6014 -0.3996 C 0 0 0 0 0 0 1.1424 -0.8559 -1.3835 C 0 0 0 0 0 0 0.2160 0.1439 -1.7368 C 0 0 0 0 0 0 0.2612 1.4074 -1.1204 C 0 0 0 0 0 0 1.2661 1.6815 -0.1576 C 0 0 0 0 0 0 2.1830 0.6749 0.2007 C 0 0 0 0 0 0 1.3621 2.9153 0.4457 O 0 0 0 0 0 0 0.6419 3.9503 -0.2149 C 0 0 0 0 0 0 -0.7671 3.4502 -0.5698 C 0 0 0 0 0 0 -0.6682 2.3577 -1.4763 O 0 0 0 0 0 0 9.1527 -5.6932 -1.1478 H 0 0 0 0 0 0 10.0108 -6.4221 0.2047 H 0 0 0 0 0 0 8.3523 -6.8956 -0.1433 H 0 0 0 0 0 0 10.1442 -4.6555 2.2528 H 0 0 0 0 0 0 3.3682 -4.5651 2.0984 H 0 0 0 0 0 0 3.3222 -5.5151 0.6167 H 0 0 0 0 0 0 4.8040 -5.4275 1.5499 H 0 0 0 0 0 0 3.8671 -1.2026 0.5719 H 0 0 0 0 0 0 1.0751 -1.8090 -1.8857 H 0 0 0 0 0 0 -0.5387 -0.0622 -2.4810 H 0 0 0 0 0 0 2.9336 0.8992 0.9438 H 0 0 0 0 0 0 0.5831 4.8160 0.4448 H 0 0 0 0 0 0 1.1798 4.2622 -1.1113 H 0 0 0 0 0 0 -1.3066 3.1407 0.3266 H 0 0 0 0 0 0 -1.3468 4.2459 -1.0377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03308731 > 8_S_7_11_10_9 > -4.38766 > 0.0001176 > 1 > 8_S_7_11_10_9 > 8_S_7_11_10_9 > ZINC03308731-984 $$$$ ZINC03317791 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2351 2.6102 -1.7973 C 0 0 0 0 0 0 1.1771 1.7137 -1.0710 C 0 0 0 0 0 0 2.4537 1.8566 -0.6077 C 0 0 0 0 0 0 2.8059 0.6211 0.0104 C 0 0 0 0 0 0 1.7061 -0.1898 -0.1238 C 0 0 0 0 0 0 0.7117 0.4703 -0.7821 O 0 0 0 0 0 0 1.3791 -1.5899 0.2826 C 0 0 0 0 0 0 4.0600 0.2064 0.6795 C 0 0 0 0 0 0 4.2279 -0.9004 1.1908 O 0 0 0 0 0 0 4.9817 1.1790 0.6569 O 0 0 0 0 0 0 6.2511 0.9505 1.2641 C 0 0 0 0 0 0 7.1461 2.1822 1.0982 C 0 0 0 0 0 0 8.2796 2.1634 1.5709 O 0 0 0 0 0 0 6.6197 3.2181 0.4195 N 0 0 0 0 0 0 7.1808 4.4817 0.0911 C 0 0 0 0 0 0 6.5076 5.2502 -0.8834 C 0 0 0 0 0 0 6.9931 6.5191 -1.2548 C 0 0 0 0 0 0 8.1538 7.0348 -0.6499 C 0 0 0 0 0 0 8.8268 6.2814 0.3290 C 0 0 0 0 0 0 8.3438 5.0120 0.7023 C 0 0 0 0 0 0 8.7463 8.5888 -1.1047 Cl 0 0 0 0 0 0 -0.6788 2.7557 -1.2212 H 0 0 0 0 0 0 0.6827 3.5877 -1.9754 H 0 0 0 0 0 0 -0.0382 2.1813 -2.7614 H 0 0 0 0 0 0 3.0624 2.7430 -0.6996 H 0 0 0 0 0 0 0.3702 -1.8651 -0.0256 H 0 0 0 0 0 0 2.0741 -2.2963 -0.1713 H 0 0 0 0 0 0 1.4429 -1.7028 1.3649 H 0 0 0 0 0 0 6.1341 0.7403 2.3288 H 0 0 0 0 0 0 6.7474 0.0924 0.8068 H 0 0 0 0 0 0 5.6930 3.0291 0.0678 H 0 0 0 0 0 0 5.6153 4.8733 -1.3613 H 0 0 0 0 0 0 6.4766 7.1001 -2.0045 H 0 0 0 0 0 0 9.7154 6.6788 0.7970 H 0 0 0 0 0 0 8.8824 4.4704 1.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03317791 > -16.2366 > 5.12109e-05 > 1 > ZINC03317791-985 $$$$ ZINC03322691 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.0372 1.3294 -0.5561 C 0 0 0 0 0 0 0.4342 1.1871 -0.3743 C 0 0 0 0 0 0 1.3239 1.6612 0.5465 C 0 0 0 0 0 0 2.6063 1.1685 0.1681 C 0 0 0 0 0 0 2.4006 0.4232 -0.9665 C 0 0 0 0 0 0 1.0794 0.4307 -1.3013 O 0 0 0 0 0 0 3.2825 -0.3653 -1.8789 C 0 0 0 0 0 0 3.9289 1.3679 0.7999 C 0 0 0 0 0 0 4.9783 0.8962 0.3540 O 0 0 0 0 0 0 3.8533 2.1311 1.9066 O 0 0 0 0 0 0 5.0182 2.4522 2.6674 C 0 0 0 0 0 0 5.8334 3.5723 2.0013 C 0 0 0 0 0 0 5.8039 4.7031 2.4812 O 0 0 0 0 0 0 6.5420 3.2303 0.9108 N 0 0 0 0 0 0 7.3707 4.0338 0.0821 C 0 0 0 0 0 0 7.6433 3.5510 -1.2162 C 0 0 0 0 0 0 8.4692 4.2822 -2.0920 C 0 0 0 0 0 0 9.0371 5.4999 -1.6723 C 0 0 0 0 0 0 8.7819 5.9836 -0.3759 C 0 0 0 0 0 0 7.9556 5.2545 0.5006 C 0 0 0 0 0 0 9.6119 7.7224 0.2280 Br 0 0 0 0 0 0 -1.5253 0.3554 -0.5231 H 0 0 0 0 0 0 -1.4695 1.9520 0.2271 H 0 0 0 0 0 0 -1.2636 1.7892 -1.5181 H 0 0 0 0 0 0 1.0881 2.2895 1.3931 H 0 0 0 0 0 0 2.7055 -0.8328 -2.6772 H 0 0 0 0 0 0 4.0343 0.2759 -2.3387 H 0 0 0 0 0 0 3.7986 -1.1538 -1.3314 H 0 0 0 0 0 0 4.6971 2.7886 3.6536 H 0 0 0 0 0 0 5.6448 1.5734 2.8312 H 0 0 0 0 0 0 6.3735 2.2841 0.5879 H 0 0 0 0 0 0 7.2146 2.6179 -1.5547 H 0 0 0 0 0 0 8.6676 3.9092 -3.0863 H 0 0 0 0 0 0 9.6719 6.0648 -2.3393 H 0 0 0 0 0 0 7.7922 5.6515 1.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03322691 > -13.6558 > 0.000102916 > 1 > ZINC03322691-986 $$$$ ZINC03324193 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.0575 2.5384 -4.4500 C 0 0 0 0 0 0 -3.4225 3.3378 -3.3248 C 0 0 0 0 0 0 -2.3605 4.0163 -2.7880 C 0 0 0 0 0 0 -0.8810 3.6869 -3.6500 S 0 0 0 0 0 0 -1.7207 2.6196 -4.7483 C 0 0 0 0 0 0 -2.3999 5.0871 -1.3660 S 0 0 0 0 0 0 -3.8060 5.4302 -1.1099 O 0 0 0 0 0 0 -1.3590 6.1128 -1.5246 O 0 0 0 0 0 0 -1.9254 4.1163 -0.0436 N 0 0 0 0 0 0 -0.8282 3.3512 -0.0122 C 0 0 0 0 0 0 0.4622 3.9189 -0.0142 C 0 0 0 0 0 0 1.5951 3.0844 -0.0454 C 0 0 0 0 0 0 1.4379 1.6859 -0.0779 C 0 0 0 0 0 0 0.1483 1.1191 -0.0758 C 0 0 0 0 0 0 -0.9938 1.9468 -0.0335 C 0 0 0 0 0 0 -2.2347 1.4057 -0.0409 N 0 0 0 0 0 0 -2.6607 0.3635 -0.9668 C 0 0 0 0 0 0 -4.1034 0.0371 -0.5905 C 0 0 0 0 0 0 -4.1295 0.2993 0.9101 C 0 0 0 0 0 0 -3.1714 1.4784 1.0780 C 0 0 0 0 0 0 3.1764 3.7717 -0.0535 Cl 0 0 0 0 0 0 -3.7787 1.9433 -4.9924 H 0 0 0 0 0 0 -4.4320 3.3960 -2.9440 H 0 0 0 0 0 0 -1.1766 2.1288 -5.5435 H 0 0 0 0 0 0 -2.6897 3.4786 0.1255 H 0 0 0 0 0 0 0.5862 4.9925 -0.0065 H 0 0 0 0 0 0 2.3092 1.0482 -0.1042 H 0 0 0 0 0 0 0.0449 0.0450 -0.0937 H 0 0 0 0 0 0 -2.5779 0.6919 -2.0042 H 0 0 0 0 0 0 -2.0337 -0.5206 -0.8446 H 0 0 0 0 0 0 -4.3916 -0.9809 -0.8545 H 0 0 0 0 0 0 -4.7822 0.7236 -1.0987 H 0 0 0 0 0 0 -3.7399 -0.5699 1.4421 H 0 0 0 0 0 0 -5.1295 0.5068 1.2926 H 0 0 0 0 0 0 -2.6552 1.4392 2.0391 H 0 0 0 0 0 0 -3.7297 2.4144 1.0383 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03324193 > -10.9799 > 0.000172535 > 1 > ZINC03324193-987 $$$$ ZINC03326414 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4973 0.6007 -1.3719 C 0 0 0 0 0 0 -2.0976 1.6075 -0.2747 C 0 0 1 0 0 0 -2.0871 1.0000 0.6296 H 0 0 0 0 0 0 -0.6659 2.1220 -0.5110 C 0 0 0 0 0 0 -0.4538 2.9835 -1.3622 O 0 0 0 0 0 0 0.2927 1.5380 0.2235 N 0 0 0 0 0 0 1.6942 1.7793 0.2407 C 0 0 0 0 0 0 2.2925 2.9712 -0.2388 C 0 0 0 0 0 0 3.6939 3.1553 -0.1828 C 0 0 0 0 0 0 4.4954 2.1296 0.3698 C 0 0 0 0 0 0 3.9077 0.9497 0.8638 C 0 0 0 0 0 0 2.5131 0.7761 0.8047 C 0 0 0 0 0 0 1.8165 -0.6773 1.4307 Cl 0 0 0 0 0 0 4.3116 4.3995 -0.6869 N 0 3 0 0 0 0 3.5772 5.2868 -1.1071 O 0 0 0 0 0 0 5.5350 4.4883 -0.6550 O 0 5 0 0 0 0 -3.0979 2.6734 -0.0815 N 0 0 0 0 0 0 -3.5216 3.4302 -1.2620 C 0 0 0 0 0 0 -5.0485 3.4751 -1.3225 C 0 0 0 0 0 0 -5.6082 4.1270 -0.0523 C 0 0 0 0 0 0 -4.8320 3.7495 1.2041 C 0 0 0 0 0 0 -3.5942 3.0504 1.1300 C 0 0 0 0 0 0 -2.9034 2.7769 2.3365 C 0 0 0 0 0 0 -3.4364 3.1621 3.5812 C 0 0 0 0 0 0 -4.6688 3.8346 3.6424 C 0 0 0 0 0 0 -5.3606 4.1310 2.4549 C 0 0 0 0 0 0 -2.3848 1.0055 -2.3775 H 0 0 0 0 0 0 -1.8707 -0.2904 -1.3245 H 0 0 0 0 0 0 -3.5314 0.2778 -1.2505 H 0 0 0 0 0 0 -0.0148 0.7679 0.7979 H 0 0 0 0 0 0 1.6880 3.7658 -0.6504 H 0 0 0 0 0 0 5.5683 2.2500 0.4222 H 0 0 0 0 0 0 4.5277 0.1751 1.2912 H 0 0 0 0 0 0 -3.1196 4.4423 -1.1863 H 0 0 0 0 0 0 -3.1230 3.0331 -2.1936 H 0 0 0 0 0 0 -5.3951 4.0042 -2.2106 H 0 0 0 0 0 0 -5.4219 2.4532 -1.4020 H 0 0 0 0 0 0 -5.5541 5.2114 -0.1522 H 0 0 0 0 0 0 -6.6611 3.8717 0.0690 H 0 0 0 0 0 0 -1.9432 2.2875 2.3336 H 0 0 0 0 0 0 -2.8942 2.9462 4.4899 H 0 0 0 0 0 0 -5.0780 4.1329 4.5971 H 0 0 0 0 0 0 -6.3004 4.6611 2.5052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 22 1 0 0 0 17 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 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03326414 > 2_S_17_4_1_3 > 5.39439 > 6.74689e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03326414-988 $$$$ ZINC03328237 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.3608 2.5692 -0.8965 C 0 0 0 0 0 0 3.3996 3.5734 -0.6107 O 0 0 0 0 0 0 2.2144 3.1976 -0.0116 C 0 0 0 0 0 0 1.8167 1.8506 0.1691 C 0 0 0 0 0 0 0.5911 1.5416 0.7915 C 0 0 0 0 0 0 -0.2636 2.5865 1.2064 C 0 0 0 0 0 0 0.1187 3.9396 1.0452 C 0 0 0 0 0 0 1.3554 4.2309 0.4245 C 0 0 0 0 0 0 1.7496 5.5336 0.2599 O 0 0 0 0 0 0 1.1579 6.1621 -0.8641 C 0 0 0 0 0 0 -0.6596 5.0038 1.4527 O 0 0 0 0 0 0 -1.7484 4.7392 2.3254 C 0 0 0 0 0 0 0.2141 0.1728 0.8938 N 0 0 0 0 0 0 -0.2546 -0.5052 1.9760 C 0 0 0 0 0 0 -0.4023 0.1003 3.5296 S 0 0 0 0 0 0 -0.5841 -1.7621 1.5741 N 0 0 0 0 0 0 -1.0214 -2.8610 2.3612 C 0 0 0 0 0 0 -0.2942 -3.3150 3.4864 C 0 0 0 0 0 0 -0.7352 -4.4417 4.2074 C 0 0 0 0 0 0 -1.8917 -5.1312 3.7992 C 0 0 0 0 0 0 -2.6054 -4.6976 2.6665 C 0 0 0 0 0 0 -2.1674 -3.5705 1.9436 C 0 0 0 0 0 0 -2.3133 -6.2158 4.4893 F 0 0 0 0 0 0 4.6337 2.0099 -0.0004 H 0 0 0 0 0 0 4.0002 1.8791 -1.6600 H 0 0 0 0 0 0 5.2667 3.0391 -1.2795 H 0 0 0 0 0 0 2.4473 1.0400 -0.1601 H 0 0 0 0 0 0 -1.2129 2.3319 1.6513 H 0 0 0 0 0 0 0.0739 6.2283 -0.7649 H 0 0 0 0 0 0 1.5470 7.1755 -0.9609 H 0 0 0 0 0 0 1.3925 5.6235 -1.7833 H 0 0 0 0 0 0 -2.1688 5.6833 2.6714 H 0 0 0 0 0 0 -2.5426 4.1930 1.8155 H 0 0 0 0 0 0 -1.4308 4.1777 3.2056 H 0 0 0 0 0 0 0.4315 -0.3795 0.0810 H 0 0 0 0 0 0 -0.6363 -1.9162 0.5810 H 0 0 0 0 0 0 0.5998 -2.7998 3.8075 H 0 0 0 0 0 0 -0.1873 -4.7800 5.0741 H 0 0 0 0 0 0 -3.4896 -5.2341 2.3563 H 0 0 0 0 0 0 -2.7268 -3.2500 1.0770 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 13 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03328237 > 31.392 > 0.000114718 > 1 > ZINC03328237-989 $$$$ ZINC03336959 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.4960 3.8197 2.2308 C 0 0 0 0 0 0 -2.3732 3.8601 3.2868 C 0 0 0 0 0 0 -1.2997 2.7425 3.1908 C 0 0 0 0 0 0 -0.5423 2.7916 1.8642 C 0 0 0 0 0 0 0.2223 3.6974 1.5313 O 0 0 0 0 0 0 -0.8281 1.6887 1.1712 N 0 0 0 0 0 0 -1.5963 0.8525 1.8796 C 0 0 0 0 0 0 -1.9497 -0.2737 1.5428 O 0 0 0 0 0 0 -1.9052 1.4312 3.0429 N 0 0 0 0 0 0 -0.2211 1.3490 -0.1157 C 0 0 0 0 0 0 -1.1141 1.7926 -1.2787 C 0 0 0 0 0 0 -2.1691 2.3864 -1.0579 O 0 0 0 0 0 0 -0.6529 1.4893 -2.5015 N 0 0 0 0 0 0 -1.2081 1.7464 -3.7854 C 0 0 0 0 0 0 -2.4783 2.3317 -4.0140 C 0 0 0 0 0 0 -2.9370 2.5403 -5.3297 C 0 0 0 0 0 0 -2.1380 2.1669 -6.4269 C 0 0 0 0 0 0 -0.8771 1.5816 -6.2064 C 0 0 0 0 0 0 -0.4170 1.3723 -4.8927 C 0 0 0 0 0 0 1.3954 0.5261 -4.5939 Br 0 0 0 0 0 0 -0.3439 2.7920 4.4134 C 0 0 0 0 0 0 0.6618 1.6306 4.5407 C 0 0 0 0 0 0 -4.1915 4.6461 2.3780 H 0 0 0 0 0 0 -3.1038 3.9061 1.2164 H 0 0 0 0 0 0 -4.0734 2.8966 2.2866 H 0 0 0 0 0 0 -2.8384 3.8267 4.2725 H 0 0 0 0 0 0 -1.8775 4.8311 3.2311 H 0 0 0 0 0 0 -2.4808 0.9915 3.7415 H 0 0 0 0 0 0 -0.0523 0.2729 -0.1829 H 0 0 0 0 0 0 0.7562 1.8243 -0.2144 H 0 0 0 0 0 0 0.2400 1.0187 -2.5271 H 0 0 0 0 0 0 -3.1241 2.6286 -3.2020 H 0 0 0 0 0 0 -3.9068 2.9882 -5.4942 H 0 0 0 0 0 0 -2.4922 2.3280 -7.4350 H 0 0 0 0 0 0 -0.2594 1.2910 -7.0432 H 0 0 0 0 0 0 0.2093 3.7329 4.3911 H 0 0 0 0 0 0 -0.9358 2.8254 5.3286 H 0 0 0 0 0 0 0.1596 0.6679 4.6395 H 0 0 0 0 0 0 1.3292 1.5765 3.6802 H 0 0 0 0 0 0 1.2861 1.7615 5.4250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03336959 > -37.754 > 0.000117789 > 1 > ZINC03336959-990 $$$$ ZINC03337427 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.9242 -2.9803 -1.2543 C 0 0 0 0 0 0 -0.0480 -2.9101 0.0094 C 0 0 1 0 0 0 -0.6463 -2.5647 0.8539 H 0 0 0 0 0 0 0.4889 -4.3045 0.3635 C 0 0 0 0 0 0 1.6777 -4.5561 0.1618 O 0 0 0 0 0 0 -0.4041 -5.1608 0.8794 N 0 0 0 0 0 0 -0.2572 -6.5094 1.3017 C 0 0 0 0 0 0 0.9748 -7.2077 1.3370 C 0 0 0 0 0 0 1.0187 -8.5436 1.7750 C 0 0 0 0 0 0 -0.1619 -9.1894 2.1811 C 0 0 0 0 0 0 -1.3891 -8.5011 2.1520 C 0 0 0 0 0 0 -1.4463 -7.1546 1.7129 C 0 0 0 0 0 0 -2.6105 -6.4132 1.6580 O 0 0 0 0 0 0 -3.8236 -7.0352 2.0574 C 0 0 0 0 0 0 2.5192 -9.3929 1.8173 Cl 0 0 0 0 0 0 1.0547 -1.9812 -0.1788 N 0 0 0 0 0 0 1.0722 -0.6350 -0.1624 C 0 0 0 0 0 0 -0.1113 0.1242 0.0473 C 0 0 0 0 0 0 -0.0733 1.5371 0.0639 C 0 0 0 0 0 0 1.1679 2.1610 -0.1315 C 0 0 0 0 0 0 2.3199 1.4311 -0.3338 C 0 0 0 0 0 0 2.3085 0.0271 -0.3547 C 0 0 0 0 0 0 3.3707 2.2759 -0.4936 O 0 0 0 0 0 0 2.8410 3.5723 -0.3855 C 0 0 0 0 0 0 1.4574 3.4862 -0.1576 O 0 0 0 0 0 0 -1.3270 -2.0036 -1.5204 H 0 0 0 0 0 0 -0.3514 -3.3407 -2.1102 H 0 0 0 0 0 0 -1.7716 -3.6533 -1.1195 H 0 0 0 0 0 0 -1.3465 -4.8108 0.9638 H 0 0 0 0 0 0 1.9019 -6.7452 1.0369 H 0 0 0 0 0 0 -0.1229 -10.2153 2.5167 H 0 0 0 0 0 0 -2.2718 -9.0314 2.4733 H 0 0 0 0 0 0 -4.0550 -7.8979 1.4311 H 0 0 0 0 0 0 -3.7879 -7.3453 3.1027 H 0 0 0 0 0 0 -4.6436 -6.3247 1.9535 H 0 0 0 0 0 0 1.9382 -2.4846 -0.2176 H 0 0 0 0 0 0 -1.0604 -0.3659 0.1982 H 0 0 0 0 0 0 -0.9678 2.1201 0.2219 H 0 0 0 0 0 0 3.2257 -0.5191 -0.5161 H 0 0 0 0 0 0 3.0264 4.1212 -1.3095 H 0 0 0 0 0 0 3.3172 4.0938 0.4456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 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 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03337427 > 2_S_16_4_1_3 > -0.632186 > 0.000160878 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03337427-991 $$$$ ZINC03337430 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.7271 1.1890 -1.1008 C 0 0 0 0 0 0 -4.8020 0.0014 -0.1244 C 0 0 2 0 0 0 -4.7447 0.3647 0.9029 H 0 0 0 0 0 0 -3.6141 -0.9462 -0.3459 C 0 0 0 0 0 0 -3.8099 -2.0319 -0.8938 O 0 0 0 0 0 0 -2.4253 -0.5041 0.0878 N 0 0 0 0 0 0 -1.1389 -1.1052 0.0367 C 0 0 0 0 0 0 -0.8858 -2.4160 -0.4371 C 0 0 0 0 0 0 0.4255 -2.9247 -0.4450 C 0 0 0 0 0 0 1.4895 -2.1327 0.0198 C 0 0 0 0 0 0 1.2455 -0.8307 0.4953 C 0 0 0 0 0 0 -0.0715 -0.3069 0.5085 C 0 0 0 0 0 0 -0.3905 0.9587 0.9609 O 0 0 0 0 0 0 0.6608 1.7885 1.4345 C 0 0 0 0 0 0 0.7324 -4.5206 -1.0224 Cl 0 0 0 0 0 0 -6.0548 -0.7193 -0.2842 N 0 0 0 0 0 0 -7.2973 -0.4091 0.1314 C 0 0 0 0 0 0 -7.5693 0.7942 0.8380 C 0 0 0 0 0 0 -8.8799 1.1018 1.2689 C 0 0 0 0 0 0 -9.8979 0.1818 0.9773 C 0 0 0 0 0 0 -9.6412 -0.9878 0.2940 C 0 0 0 0 0 0 -8.3482 -1.3163 -0.1447 C 0 0 0 0 0 0 -10.7935 -1.6907 0.1475 O 0 0 0 0 0 0 -11.7936 -0.9212 0.7645 C 0 0 0 0 0 0 -11.2181 0.2513 1.2819 O 0 0 0 0 0 0 -4.7648 0.8490 -2.1368 H 0 0 0 0 0 0 -5.5544 1.8830 -0.9558 H 0 0 0 0 0 0 -3.8042 1.7560 -0.9747 H 0 0 0 0 0 0 -2.4251 0.4177 0.4977 H 0 0 0 0 0 0 -1.6762 -3.0550 -0.7982 H 0 0 0 0 0 0 2.4947 -2.5279 0.0118 H 0 0 0 0 0 0 2.0887 -0.2558 0.8448 H 0 0 0 0 0 0 1.1606 1.3462 2.2974 H 0 0 0 0 0 0 1.3952 1.9877 0.6529 H 0 0 0 0 0 0 0.2485 2.7471 1.7496 H 0 0 0 0 0 0 -5.8847 -1.6394 -0.6840 H 0 0 0 0 0 0 -6.7785 1.4941 1.0584 H 0 0 0 0 0 0 -9.0940 2.0137 1.8053 H 0 0 0 0 0 0 -8.1761 -2.2388 -0.6785 H 0 0 0 0 0 0 -12.5588 -0.6610 0.0320 H 0 0 0 0 0 0 -12.2486 -1.4937 1.5736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 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 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03337430 > 2_R_16_4_1_3 > -0.632186 > 0.000111164 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03337430-992 $$$$ ZINC03346437 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9581 -5.6983 1.4535 C 0 0 0 0 0 0 -4.4307 -4.9950 0.1746 C 0 0 0 0 0 0 -4.4626 -3.5391 0.3290 N 0 0 0 0 0 0 -5.7795 -3.0441 0.7352 C 0 0 0 0 0 0 -6.6354 -2.6329 -0.4697 C 0 0 0 0 0 0 -3.3834 -2.7322 0.1167 C 0 0 0 0 0 0 -3.5103 -1.3203 0.1214 C 0 0 0 0 0 0 -2.3967 -0.4852 -0.0946 C 0 0 0 0 0 0 -1.1221 -1.0435 -0.3117 C 0 0 0 0 0 0 -0.9794 -2.4449 -0.3356 C 0 0 0 0 0 0 -2.0957 -3.2759 -0.1198 C 0 0 0 0 0 0 0.0481 -0.1480 -0.5485 C 0 0 0 0 0 0 0.0341 0.8173 -1.4090 N 0 0 0 0 0 0 1.2748 1.3476 -1.3218 N 0 0 0 0 0 0 1.5539 2.1193 -1.9100 H 0 0 0 0 0 0 2.0784 0.7645 -0.4208 C 0 0 0 0 0 0 3.6445 1.1960 -0.0636 S 0 0 0 0 0 0 1.2732 -0.1784 0.1045 N 0 0 0 0 0 0 1.6449 -1.1808 1.1112 C 0 0 0 0 0 0 2.6385 -2.1862 0.6177 C 0 0 0 0 0 0 3.6608 -2.8670 1.2171 C 0 0 0 0 0 0 4.2353 -3.6947 0.2129 C 0 0 0 0 0 0 3.5160 -3.4625 -0.9245 C 0 0 0 0 0 0 2.5334 -2.5510 -0.6926 O 0 0 0 0 0 0 -2.9543 -5.3855 1.7401 H 0 0 0 0 0 0 -4.6231 -5.4819 2.2897 H 0 0 0 0 0 0 -3.9415 -6.7794 1.3159 H 0 0 0 0 0 0 -5.4249 -5.3604 -0.0880 H 0 0 0 0 0 0 -3.8016 -5.2733 -0.6715 H 0 0 0 0 0 0 -6.3051 -3.8152 1.3011 H 0 0 0 0 0 0 -5.6740 -2.2127 1.4327 H 0 0 0 0 0 0 -6.1618 -1.8428 -1.0518 H 0 0 0 0 0 0 -6.8061 -3.4777 -1.1372 H 0 0 0 0 0 0 -7.6093 -2.2667 -0.1447 H 0 0 0 0 0 0 -4.4648 -0.8445 0.2804 H 0 0 0 0 0 0 -2.5257 0.5877 -0.0925 H 0 0 0 0 0 0 -0.0146 -2.8930 -0.5237 H 0 0 0 0 0 0 -1.9314 -4.3414 -0.1372 H 0 0 0 0 0 0 2.0732 -0.6525 1.9639 H 0 0 0 0 0 0 0.7673 -1.6910 1.5056 H 0 0 0 0 0 0 3.9639 -2.7733 2.2498 H 0 0 0 0 0 0 5.0720 -4.3712 0.3093 H 0 0 0 0 0 0 3.5668 -3.8401 -1.9357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC03346437 > 6.51923 > 9.77968e-05 > 1 > ZINC03346437-993 $$$$ ZINC03347131 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -7.2694 -2.7188 -2.5308 C 0 0 0 0 0 0 -7.2627 -2.0576 -1.2293 N 0 0 0 0 0 0 -8.4173 -1.8923 -0.4499 C 0 0 0 0 0 0 -9.7376 -2.3004 -0.7154 C 0 0 0 0 0 0 -10.7233 -1.9958 0.2505 C 0 0 0 0 0 0 -10.3815 -1.3032 1.4376 C 0 0 0 0 0 0 -9.0480 -0.9038 1.6795 C 0 0 0 0 0 0 -8.0772 -1.2157 0.7091 C 0 0 0 0 0 0 -6.6448 -0.9515 0.6571 C 0 0 0 0 0 0 -5.9186 -0.2917 1.5888 C 0 0 0 0 0 0 -4.4687 -0.0378 1.6587 C 0 0 0 0 0 0 -3.5066 -1.0288 1.3649 C 0 0 0 0 0 0 -2.1292 -0.7433 1.4450 C 0 0 0 0 0 0 -1.6878 0.5452 1.8311 C 0 0 0 0 0 0 -2.6508 1.5258 2.1345 C 0 0 0 0 0 0 -4.0261 1.2420 2.0516 C 0 0 0 0 0 0 -2.2219 2.7614 2.5111 O 0 0 0 0 0 0 -0.3650 0.9226 1.9390 O 0 0 0 0 0 0 0.6272 -0.0353 1.6003 C 0 0 0 0 0 0 -6.1861 -1.5033 -0.6258 C 0 0 0 0 0 0 -5.0577 -1.4765 -1.1160 O 0 0 0 0 0 0 -11.8130 -0.8831 2.7973 Br 0 0 0 0 0 0 -7.8843 -2.1572 -3.2340 H 0 0 0 0 0 0 -6.2671 -2.8011 -2.9542 H 0 0 0 0 0 0 -7.6765 -3.7259 -2.4416 H 0 0 0 0 0 0 -9.9953 -2.8263 -1.6233 H 0 0 0 0 0 0 -11.7493 -2.2910 0.0856 H 0 0 0 0 0 0 -8.7916 -0.3757 2.5857 H 0 0 0 0 0 0 -6.4547 0.0566 2.4587 H 0 0 0 0 0 0 -3.8186 -2.0211 1.0743 H 0 0 0 0 0 0 -1.4338 -1.5317 1.2037 H 0 0 0 0 0 0 -4.7401 2.0177 2.2861 H 0 0 0 0 0 0 -1.2741 2.7601 2.4955 H 0 0 0 0 0 0 0.5811 -0.9056 2.2563 H 0 0 0 0 0 0 1.6144 0.4119 1.7157 H 0 0 0 0 0 0 0.5314 -0.3590 0.5629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03347131 > 33.3935 > 8.72476e-05 > 1 > ZINC03347131-994 $$$$ ZINC03348485 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.1621 8.0015 0.3967 C 0 0 0 0 0 0 5.6687 6.6114 0.1818 C 0 0 0 0 0 0 4.9804 5.4374 0.0953 C 0 0 0 0 0 0 5.9111 4.3775 -0.0986 C 0 0 0 0 0 0 7.1687 4.9382 -0.1088 C 0 0 0 0 0 0 7.0180 6.3185 0.0311 N 0 0 0 0 0 0 8.0974 7.3043 0.0419 C 0 0 0 0 0 0 8.6920 7.5281 1.3993 C 0 0 0 0 0 0 8.3454 6.9481 2.5951 C 0 0 0 0 0 0 9.1342 7.4034 3.6915 C 0 0 0 0 0 0 10.0743 8.3272 3.3186 C 0 0 0 0 0 0 10.0075 8.6547 1.6091 S 0 0 0 0 0 0 8.5283 4.3089 -0.2413 C 0 0 0 0 0 0 5.6333 2.9246 -0.2666 C 0 0 0 0 0 0 6.5096 2.0910 -0.5035 O 0 0 0 0 0 0 4.1656 2.5152 -0.1359 C 0 0 0 0 0 0 3.8912 0.7201 -0.3011 S 0 0 0 0 0 0 2.1501 0.7152 -0.1028 C 0 0 0 0 0 0 1.4520 -0.4230 -0.1603 N 0 0 0 0 0 0 1.8021 -1.3536 -0.3130 H 0 0 0 0 0 0 0.1952 -0.0093 0.0333 C 0 0 0 0 0 0 0.0831 1.3073 0.2051 N 0 0 0 0 0 0 1.3793 1.7872 0.1149 N 0 0 0 0 0 0 5.6871 8.4874 1.2198 H 0 0 0 0 0 0 5.2916 8.6074 -0.5001 H 0 0 0 0 0 0 4.0999 7.9939 0.6418 H 0 0 0 0 0 0 3.9052 5.3511 0.1639 H 0 0 0 0 0 0 8.8707 6.9911 -0.6593 H 0 0 0 0 0 0 7.7222 8.2477 -0.3534 H 0 0 0 0 0 0 7.5579 6.2167 2.7153 H 0 0 0 0 0 0 8.9843 7.0405 4.6984 H 0 0 0 0 0 0 10.8005 8.8341 3.9381 H 0 0 0 0 0 0 8.7807 4.1515 -1.2898 H 0 0 0 0 0 0 9.3123 4.9131 0.2131 H 0 0 0 0 0 0 8.5676 3.3425 0.2602 H 0 0 0 0 0 0 3.5896 3.0364 -0.9003 H 0 0 0 0 0 0 3.7960 2.8456 0.8347 H 0 0 0 0 0 0 -0.6548 -0.6764 0.0498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 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 12 1 0 0 0 8 9 2 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 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 M END > ZINC03348485 > -2.51488 > 5.5158e-05 > 1 > ZINC03348485-995 $$$$ ZINC03358913 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.5078 2.6758 5.7814 C 0 0 0 0 0 0 -6.1378 2.6501 6.4802 C 0 0 0 0 0 0 -6.3082 2.4668 7.9938 C 0 0 0 0 0 0 -5.2228 1.5562 5.9057 C 0 0 0 0 0 0 -4.9237 1.7860 4.5056 N 0 0 0 0 0 0 -4.1552 1.0956 3.5900 C 0 0 0 0 0 0 -4.0210 1.4782 2.3260 N 0 0 0 0 0 0 -3.2136 0.5942 1.5926 C 0 0 0 0 0 0 -2.6954 -0.4188 2.3662 C 0 0 0 0 0 0 -3.2582 -0.3580 4.0109 S 0 0 0 0 0 0 -1.5887 -1.6710 1.9524 Cl 0 0 0 0 0 0 -2.8441 0.8940 -0.1152 S 0 0 0 0 0 0 -3.8706 1.8155 -0.6313 O 0 0 0 0 0 0 -2.6231 -0.4074 -0.7663 O 0 0 0 0 0 0 -1.2835 1.7681 -0.0447 C 0 0 0 0 0 0 -0.0735 1.0472 -0.1031 C 0 0 0 0 0 0 1.1531 1.7358 -0.0138 C 0 0 0 0 0 0 1.1644 3.1376 0.1369 C 0 0 0 0 0 0 -0.0481 3.8546 0.1992 C 0 0 0 0 0 0 -1.2765 3.1689 0.1106 C 0 0 0 0 0 0 -7.4159 2.8830 4.7151 H 0 0 0 0 0 0 -8.0239 1.7211 5.8876 H 0 0 0 0 0 0 -8.1505 3.4484 6.2044 H 0 0 0 0 0 0 -5.6576 3.6178 6.3240 H 0 0 0 0 0 0 -5.3447 2.4901 8.5042 H 0 0 0 0 0 0 -6.9224 3.2602 8.4208 H 0 0 0 0 0 0 -6.7853 1.5146 8.2282 H 0 0 0 0 0 0 -5.6857 0.5742 6.0175 H 0 0 0 0 0 0 -4.2823 1.5262 6.4585 H 0 0 0 0 0 0 -5.4042 2.5795 4.1063 H 0 0 0 0 0 0 -0.0929 -0.0278 -0.2192 H 0 0 0 0 0 0 2.0842 1.1888 -0.0623 H 0 0 0 0 0 0 2.1061 3.6647 0.2034 H 0 0 0 0 0 0 -0.0361 4.9293 0.3136 H 0 0 0 0 0 0 -2.2130 3.7072 0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03358913 > 11.0913 > 0.000101096 > 1 > ZINC03358913-996 $$$$ ZINC03360812 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.9543 4.2087 -3.0399 C 0 0 0 0 0 0 -1.7602 4.9967 -2.4999 C 0 0 0 0 0 0 -1.6361 4.7098 -1.1155 O 0 0 0 0 0 0 -0.5833 5.2572 -0.4107 C 0 0 0 0 0 0 0.3488 6.1620 -0.9825 C 0 0 0 0 0 0 1.4166 6.6697 -0.2168 C 0 0 0 0 0 0 1.5715 6.2847 1.1267 C 0 0 0 0 0 0 0.6562 5.3954 1.7107 C 0 0 0 0 0 0 -0.4142 4.8899 0.9482 C 0 0 0 0 0 0 -1.5390 3.7418 1.7519 S 0 0 0 0 0 0 -2.9210 4.2228 1.6166 O 0 0 0 0 0 0 -0.9968 3.3516 3.0624 O 0 0 0 0 0 0 -1.4599 2.3262 0.7731 N 0 0 0 0 0 0 -0.3708 1.7488 0.2391 C 0 0 0 0 0 0 0.8540 1.6985 0.9391 C 0 0 0 0 0 0 1.9858 1.1051 0.3484 C 0 0 0 0 0 0 1.9021 0.5533 -0.9458 C 0 0 0 0 0 0 0.6772 0.5914 -1.6421 C 0 0 0 0 0 0 -0.4547 1.1846 -1.0505 C 0 0 0 0 0 0 3.1188 -0.0899 -1.5783 C 0 0 0 0 0 0 3.1110 7.0098 2.2117 Br 0 0 0 0 0 0 -3.1000 4.3990 -4.1032 H 0 0 0 0 0 0 -2.8075 3.1368 -2.9075 H 0 0 0 0 0 0 -3.8716 4.4878 -2.5205 H 0 0 0 0 0 0 -1.9229 6.0644 -2.6550 H 0 0 0 0 0 0 -0.8559 4.7032 -3.0355 H 0 0 0 0 0 0 0.2706 6.4824 -2.0099 H 0 0 0 0 0 0 2.1239 7.3559 -0.6598 H 0 0 0 0 0 0 0.7731 5.0990 2.7426 H 0 0 0 0 0 0 -2.3099 2.2192 0.2454 H 0 0 0 0 0 0 0.9357 2.1030 1.9377 H 0 0 0 0 0 0 2.9152 1.0707 0.8983 H 0 0 0 0 0 0 0.5992 0.1643 -2.6313 H 0 0 0 0 0 0 -1.3838 1.2087 -1.6010 H 0 0 0 0 0 0 3.0854 -0.0056 -2.6649 H 0 0 0 0 0 0 4.0360 0.3879 -1.2326 H 0 0 0 0 0 0 3.1633 -1.1475 -1.3168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03360812 > -10.2739 > 0.000111739 > 1 > ZINC03360812-997 $$$$ ZINC03366422 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.3326 -4.0579 5.0471 C 0 0 0 0 0 0 6.6248 -4.6000 5.5907 C 0 0 0 0 0 0 6.7275 -5.4299 6.6881 C 0 0 0 0 0 0 8.3614 -5.8940 7.0820 S 0 0 0 0 0 0 8.9908 -4.9602 5.7406 C 0 0 0 0 0 0 7.9367 -4.3189 5.0274 C 0 0 0 0 0 0 8.3785 -3.5466 3.9270 C 0 0 0 0 0 0 9.6943 -3.4656 3.6329 N 0 0 0 0 0 0 10.5636 -4.1232 4.3953 C 0 0 0 0 0 0 10.3200 -4.8867 5.4551 N 0 0 0 0 0 0 7.4685 -2.8716 3.1443 O 0 0 0 0 0 0 7.9668 -2.0980 2.0511 C 0 0 0 0 0 0 6.7946 -1.4406 1.3236 C 0 0 0 0 0 0 7.0166 -0.6743 0.3896 O 0 0 0 0 0 0 5.5722 -1.7594 1.7841 N 0 0 0 0 0 0 4.2817 -1.3387 1.3610 C 0 0 0 0 0 0 4.0385 -0.6118 0.1592 C 0 0 0 0 0 0 2.7265 -0.2333 -0.2067 C 0 0 0 0 0 0 1.6750 -0.5988 0.6462 C 0 0 0 0 0 0 1.9004 -1.3067 1.8067 C 0 0 0 0 0 0 3.1923 -1.6953 2.1941 C 0 0 0 0 0 0 0.7210 -1.5311 2.4398 O 0 0 0 0 0 0 -0.2650 -0.9347 1.6356 C 0 0 0 0 0 0 0.3471 -0.3552 0.5120 O 0 0 0 0 0 0 5.6058 -5.9424 7.5319 C 0 0 0 0 0 0 5.3417 -2.9677 5.0284 H 0 0 0 0 0 0 5.1591 -4.4058 4.0285 H 0 0 0 0 0 0 4.4701 -4.3600 5.6411 H 0 0 0 0 0 0 11.6025 -4.0242 4.1162 H 0 0 0 0 0 0 8.5087 -2.7284 1.3442 H 0 0 0 0 0 0 8.6434 -1.3184 2.4050 H 0 0 0 0 0 0 5.6074 -2.3775 2.5808 H 0 0 0 0 0 0 4.8418 -0.3346 -0.5061 H 0 0 0 0 0 0 2.5377 0.3185 -1.1154 H 0 0 0 0 0 0 3.3329 -2.2491 3.1099 H 0 0 0 0 0 0 -0.7862 -0.1644 2.2054 H 0 0 0 0 0 0 -0.9815 -1.6908 1.3122 H 0 0 0 0 0 0 5.9716 -6.5930 8.3269 H 0 0 0 0 0 0 5.0647 -5.1196 7.9994 H 0 0 0 0 0 0 4.9000 -6.5170 6.9320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03366422 > -25.9172 > 9.78941e-05 > 1 > ZINC03366422-998 $$$$ ZINC03368964 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.8227 1.4847 1.0580 C 0 0 0 0 0 0 1.8141 0.9927 0.2083 C 0 0 0 0 0 0 0.8210 1.8674 -0.2980 C 0 0 0 0 0 0 -0.2102 1.4126 -1.1547 C 0 0 0 0 0 0 -1.1802 2.3266 -1.5937 C 0 0 0 0 0 0 -1.0803 3.6635 -1.1797 C 0 0 0 0 0 0 -0.1023 4.1123 -0.3733 N 0 0 0 0 0 0 0.8330 3.2443 0.0654 C 0 0 0 0 0 0 1.8540 3.7119 0.9144 C 0 0 0 0 0 0 2.8434 2.8452 1.4079 C 0 0 0 0 0 0 4.0785 3.4491 2.4483 Cl 0 0 0 0 0 0 -0.2938 0.1342 -1.5635 N 0 0 0 0 0 0 -1.3761 -0.6041 -1.0967 N 0 0 0 0 0 0 -1.1609 -1.7082 -0.3715 C 0 0 0 0 0 0 -0.0198 -2.1067 -0.1310 O 0 0 0 0 0 0 -2.3880 -2.4607 0.1594 C 0 0 0 0 0 0 -2.3996 -2.4691 1.7032 C 0 0 0 0 0 0 -3.6108 -3.2414 2.2541 C 0 0 0 0 0 0 -3.6519 -4.6756 1.7029 C 0 0 0 0 0 0 -3.6348 -4.6828 0.1661 C 0 0 0 0 0 0 -2.4236 -3.9069 -0.3798 C 0 0 0 0 0 0 3.5801 0.8185 1.4487 H 0 0 0 0 0 0 1.8086 -0.0610 -0.0290 H 0 0 0 0 0 0 -1.9745 2.0249 -2.2597 H 0 0 0 0 0 0 -1.8034 4.3954 -1.5095 H 0 0 0 0 0 0 1.8704 4.7540 1.1906 H 0 0 0 0 0 0 0.5642 -0.3860 -1.4050 H 0 0 0 0 0 0 -2.2945 -0.2340 -1.2929 H 0 0 0 0 0 0 -3.2846 -1.9449 -0.1870 H 0 0 0 0 0 0 -1.4800 -2.9227 2.0781 H 0 0 0 0 0 0 -2.4107 -1.4468 2.0841 H 0 0 0 0 0 0 -4.5316 -2.7198 1.9896 H 0 0 0 0 0 0 -3.5721 -3.2639 3.3440 H 0 0 0 0 0 0 -4.5410 -5.1908 2.0688 H 0 0 0 0 0 0 -2.7951 -5.2362 2.0800 H 0 0 0 0 0 0 -4.5569 -4.2405 -0.2135 H 0 0 0 0 0 0 -3.6131 -5.7101 -0.1998 H 0 0 0 0 0 0 -2.4516 -3.9002 -1.4703 H 0 0 0 0 0 0 -1.5052 -4.4284 -0.1030 H 0 0 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 12 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 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03368964 > -23.8447 > 9.2605e-05 > 1 > ZINC03368964-999 $$$$ ZINC03369453 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4653 7.4921 -1.4582 C 0 0 0 0 0 0 -2.6407 6.9742 -2.6373 C 0 0 0 0 0 0 -1.3005 6.8131 -2.1986 O 0 0 0 0 0 0 -0.3736 6.2736 -3.0673 C 0 0 0 0 0 0 -0.6633 5.9711 -4.4234 C 0 0 0 0 0 0 0.3196 5.4012 -5.2563 C 0 0 0 0 0 0 1.6026 5.1248 -4.7520 C 0 0 0 0 0 0 1.9091 5.4224 -3.4151 C 0 0 0 0 0 0 0.9294 5.9958 -2.5820 C 0 0 0 0 0 0 1.3834 6.3341 -0.8764 S 0 0 0 0 0 0 1.1244 7.7467 -0.5642 O 0 0 0 0 0 0 2.6851 5.7176 -0.5782 O 0 0 0 0 0 0 0.2271 5.4525 0.0469 N 0 0 0 0 0 0 -0.2339 4.2108 -0.1767 C 0 0 0 0 0 0 0.6177 3.1818 -0.6331 C 0 0 0 0 0 0 0.1039 1.8944 -0.8789 C 0 0 0 0 0 0 -1.2619 1.6264 -0.6679 C 0 0 0 0 0 0 -2.1172 2.6469 -0.2051 C 0 0 0 0 0 0 -1.5994 3.9346 0.0446 C 0 0 0 0 0 0 -3.5859 2.3598 0.0314 C 0 0 0 0 0 0 3.0003 4.2990 -5.9510 Br 0 0 0 0 0 0 -3.0755 8.4453 -1.0997 H 0 0 0 0 0 0 -4.5062 7.6421 -1.7449 H 0 0 0 0 0 0 -3.4443 6.7877 -0.6268 H 0 0 0 0 0 0 -2.6885 7.6875 -3.4615 H 0 0 0 0 0 0 -3.0499 6.0221 -2.9795 H 0 0 0 0 0 0 -1.6345 6.1643 -4.8522 H 0 0 0 0 0 0 0.0908 5.1714 -6.2869 H 0 0 0 0 0 0 2.8942 5.2113 -3.0261 H 0 0 0 0 0 0 -0.4273 6.0843 0.4771 H 0 0 0 0 0 0 1.6712 3.3658 -0.7879 H 0 0 0 0 0 0 0.7618 1.1103 -1.2244 H 0 0 0 0 0 0 -1.6462 0.6337 -0.8561 H 0 0 0 0 0 0 -2.2595 4.7130 0.3987 H 0 0 0 0 0 0 -3.7493 2.0685 1.0693 H 0 0 0 0 0 0 -4.1936 3.2404 -0.1786 H 0 0 0 0 0 0 -3.9347 1.5504 -0.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03369453 > -7.99494 > 7.32414e-05 > 1 > ZINC03369453-1000 $$$$ ZINC03370391 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.8582 8.3108 0.0022 C 0 0 0 0 0 0 4.5226 8.7918 -0.0365 O 0 0 0 0 0 0 3.4933 7.8832 0.1077 C 0 0 0 0 0 0 3.6824 6.4801 0.1369 C 0 0 0 0 0 0 2.5828 5.6049 0.2998 C 0 0 0 0 0 0 1.2841 6.1423 0.4114 C 0 0 0 0 0 0 1.0718 7.5418 0.3797 C 0 0 0 0 0 0 2.1826 8.3994 0.2234 C 0 0 0 0 0 0 1.9773 9.7547 0.2066 O 0 0 0 0 0 0 1.9393 10.2992 -1.1013 C 0 0 0 0 0 0 -0.1712 8.1333 0.4814 O 0 0 0 0 0 0 -1.2951 7.3093 0.7492 C 0 0 0 0 0 0 2.7067 4.1867 0.3195 N 0 0 0 0 0 0 3.7906 3.4319 0.5642 C 0 0 0 0 0 0 4.8791 3.8595 0.9414 O 0 0 0 0 0 0 3.5580 1.9508 0.4685 C 0 0 0 0 0 0 2.7197 1.3968 -0.5271 C 0 0 0 0 0 0 2.5274 0.0016 -0.6035 C 0 0 0 0 0 0 3.1734 -0.8776 0.2901 C 0 0 0 0 0 0 4.0331 -0.3048 1.2742 C 0 0 0 0 0 0 4.2286 1.0865 1.3592 C 0 0 0 0 0 0 4.7365 -1.5820 2.2645 S 0 0 0 0 0 0 3.8319 -2.7471 1.2962 C 0 0 0 0 0 0 3.0643 -2.2640 0.3134 N 0 0 0 0 0 0 6.0618 7.7665 0.9256 H 0 0 0 0 0 0 6.0750 7.6686 -0.8523 H 0 0 0 0 0 0 6.5453 9.1559 -0.0396 H 0 0 0 0 0 0 4.6734 6.0717 0.0255 H 0 0 0 0 0 0 0.4528 5.4649 0.5258 H 0 0 0 0 0 0 1.7383 11.3688 -1.0447 H 0 0 0 0 0 0 2.8886 10.1641 -1.6210 H 0 0 0 0 0 0 1.1476 9.8398 -1.6948 H 0 0 0 0 0 0 -1.4808 6.6112 -0.0679 H 0 0 0 0 0 0 -1.1714 6.7549 1.6805 H 0 0 0 0 0 0 -2.1812 7.9353 0.8543 H 0 0 0 0 0 0 1.8586 3.6629 0.1821 H 0 0 0 0 0 0 2.2277 2.0334 -1.2489 H 0 0 0 0 0 0 1.8879 -0.4222 -1.3623 H 0 0 0 0 0 0 4.8964 1.4955 2.1051 H 0 0 0 0 0 0 3.8725 -3.8148 1.4608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M END > ZINC03370391 > 23.6701 > 7.78412e-05 > 1 > ZINC03370391-1001 $$$$ ZINC03372459 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.7288 1.9427 -0.0588 C 0 0 0 0 0 0 7.6245 1.0395 -0.0264 C 0 0 0 0 0 0 6.4103 1.6777 -0.0328 C 0 0 0 0 0 0 6.6032 3.4150 -0.0792 S 0 0 0 0 0 0 8.3400 3.2573 -0.0894 C 0 0 0 0 0 0 5.0717 1.0892 -0.0066 C 0 0 0 0 0 0 4.9168 -0.1326 0.0261 O 0 0 0 0 0 0 3.8507 2.0102 -0.0204 C 0 0 0 0 0 0 2.5104 1.2488 0.0100 C 0 0 0 0 0 0 1.3044 2.1850 -0.0060 C 0 0 0 0 0 0 1.4796 3.4011 -0.0384 O 0 0 0 0 0 0 0.1086 1.5740 0.0169 N 0 0 0 0 0 0 -1.1906 2.1376 0.0115 C 0 0 0 0 0 0 -1.4546 3.4483 -0.0094 N 0 0 0 0 0 0 -2.8257 3.7032 -0.0102 C 0 0 0 0 0 0 -3.6007 2.5733 0.0089 C 0 0 0 0 0 0 -2.6319 1.1255 0.0393 S 0 0 0 0 0 0 -5.0931 2.5737 0.0128 C 0 0 0 0 0 0 -5.6541 3.9620 0.3868 C 0 0 0 0 0 0 -4.8884 5.1097 -0.3123 C 0 0 0 0 0 0 -3.3742 5.0976 -0.0017 C 0 0 0 0 0 0 9.7537 1.5992 -0.0584 H 0 0 0 0 0 0 7.7491 -0.0340 0.0002 H 0 0 0 0 0 0 8.9616 4.1414 -0.1173 H 0 0 0 0 0 0 3.8983 2.6350 -0.9125 H 0 0 0 0 0 0 3.9124 2.6799 0.8377 H 0 0 0 0 0 0 2.4586 0.6279 0.9054 H 0 0 0 0 0 0 2.4454 0.5810 -0.8501 H 0 0 0 0 0 0 0.1312 0.5688 0.0407 H 0 0 0 0 0 0 -5.4465 2.2950 -0.9806 H 0 0 0 0 0 0 -5.4718 1.8169 0.7006 H 0 0 0 0 0 0 -6.7194 4.0107 0.1584 H 0 0 0 0 0 0 -5.5668 4.0995 1.4656 H 0 0 0 0 0 0 -5.0220 4.9979 -1.3891 H 0 0 0 0 0 0 -5.3160 6.0781 -0.0512 H 0 0 0 0 0 0 -2.8397 5.7264 -0.7145 H 0 0 0 0 0 0 -3.2044 5.5401 0.9802 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03372459 > -17.3925 > 0.000124579 > 1 > ZINC03372459-1002 $$$$ ZINC03378763 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0839 4.2773 -0.1956 C 0 0 0 0 0 0 -0.4561 3.5438 -1.2643 C 0 0 0 0 0 0 -0.4999 2.1388 -1.2041 C 0 0 0 0 0 0 -0.0198 1.4345 -0.0676 C 0 0 0 0 0 0 0.5498 2.1920 0.9952 C 0 0 0 0 0 0 0.5903 3.6005 0.9267 C 0 0 0 0 0 0 1.1540 1.5263 2.2198 C 0 0 0 0 0 0 0.8545 0.0292 2.3020 C 0 0 0 0 0 0 0.9293 -0.6294 0.9205 C 0 0 0 0 0 0 -0.0452 -0.0085 0.0032 N 0 0 0 0 0 0 -0.9818 -0.7707 -0.6359 C 0 0 0 0 0 0 -2.0323 -0.3098 -1.0891 O 0 0 0 0 0 0 -0.7474 -2.2852 -0.7877 C 0 0 0 0 0 0 -1.5778 -2.7993 -1.8242 O 0 0 0 0 0 0 -1.5706 -4.1545 -2.0732 C 0 0 0 0 0 0 -0.7011 -5.0685 -1.4257 C 0 0 0 0 0 0 -0.7507 -6.4406 -1.7361 C 0 0 0 0 0 0 -1.6645 -6.9146 -2.6928 C 0 0 0 0 0 0 -2.5301 -6.0170 -3.3406 C 0 0 0 0 0 0 -2.4882 -4.6375 -3.0363 C 0 0 0 0 0 0 -3.4242 -3.6534 -3.7272 C 0 0 0 0 0 0 -4.2832 -4.2375 -4.6895 O 0 0 0 0 0 0 -1.7296 -8.8840 -3.1325 Br 0 0 0 0 0 0 0.1183 5.3562 -0.2410 H 0 0 0 0 0 0 -0.8371 4.0571 -2.1352 H 0 0 0 0 0 0 -0.9092 1.6162 -2.0561 H 0 0 0 0 0 0 1.0192 4.1705 1.7382 H 0 0 0 0 0 0 2.2332 1.6776 2.1736 H 0 0 0 0 0 0 0.8060 2.0283 3.1237 H 0 0 0 0 0 0 -0.1522 -0.1108 2.6994 H 0 0 0 0 0 0 1.5335 -0.4521 3.0066 H 0 0 0 0 0 0 0.8013 -1.6998 1.0683 H 0 0 0 0 0 0 1.9272 -0.4999 0.4989 H 0 0 0 0 0 0 0.2979 -2.4692 -1.0403 H 0 0 0 0 0 0 -0.9859 -2.7758 0.1570 H 0 0 0 0 0 0 0.0162 -4.7456 -0.6878 H 0 0 0 0 0 0 -0.0877 -7.1353 -1.2424 H 0 0 0 0 0 0 -3.2268 -6.3980 -4.0725 H 0 0 0 0 0 0 -4.0305 -3.1554 -2.9690 H 0 0 0 0 0 0 -2.8264 -2.8808 -4.2130 H 0 0 0 0 0 0 -4.8291 -3.5561 -5.0521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 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 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 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 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03378763 > 43.4559 > 0.000111986 > 1 > ZINC03378763-1003 $$$$ ZINC03384857 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6971 0.1484 -3.2227 C 0 0 0 0 0 0 2.0925 -0.3742 -1.9640 C 0 0 0 0 0 0 0.8699 -0.0650 -1.4231 C 0 0 0 0 0 0 0.6062 -0.7543 -0.2021 C 0 0 0 0 0 0 1.6301 -1.5839 0.1753 C 0 0 0 0 0 0 2.9498 -1.5245 -0.9708 S 0 0 0 0 0 0 1.7168 -2.4430 1.3551 C 0 0 0 0 0 0 0.8255 -2.4893 2.2024 O 0 0 0 0 0 0 2.8452 -3.1625 1.4072 O 0 0 0 0 0 0 3.0767 -4.0344 2.5086 C 0 0 0 0 0 0 4.4153 -4.7539 2.3247 C 0 0 0 0 0 0 4.9655 -5.2557 3.3022 O 0 0 0 0 0 0 4.8954 -4.7984 1.0709 N 0 0 0 0 0 0 6.0890 -5.3605 0.5427 C 0 0 0 0 0 0 7.1035 -5.9569 1.3311 C 0 0 0 0 0 0 8.2625 -6.4772 0.7230 C 0 0 0 0 0 0 8.4215 -6.4082 -0.6736 C 0 0 0 0 0 0 7.4199 -5.8153 -1.4645 C 0 0 0 0 0 0 6.2598 -5.2911 -0.8604 C 0 0 0 0 0 0 5.0048 -4.5540 -1.8708 S 0 0 0 0 0 0 5.8619 -3.3943 -2.9693 C 0 0 0 0 0 0 3.5728 0.7600 -3.0049 H 0 0 0 0 0 0 3.0100 -0.6712 -3.8701 H 0 0 0 0 0 0 1.9867 0.7619 -3.7773 H 0 0 0 0 0 0 0.1596 0.6249 -1.8557 H 0 0 0 0 0 0 -0.3117 -0.6254 0.3536 H 0 0 0 0 0 0 3.0979 -3.4709 3.4433 H 0 0 0 0 0 0 2.2839 -4.7806 2.5845 H 0 0 0 0 0 0 4.3082 -4.3480 0.3804 H 0 0 0 0 0 0 7.0218 -6.0264 2.4048 H 0 0 0 0 0 0 9.0299 -6.9316 1.3333 H 0 0 0 0 0 0 9.3097 -6.8124 -1.1377 H 0 0 0 0 0 0 7.5412 -5.7740 -2.5363 H 0 0 0 0 0 0 5.1363 -2.8332 -3.5585 H 0 0 0 0 0 0 6.4526 -2.6869 -2.3869 H 0 0 0 0 0 0 6.5242 -3.9233 -3.6540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03384857 > -17.1217 > 6.53822e-05 > 1 > ZINC03384857-1004 $$$$ ZINC03389107 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0396 -1.7554 1.4241 C 0 0 0 0 0 0 -0.0188 -0.3179 1.0401 C 0 0 0 0 0 0 0.8604 0.2336 0.1978 N 0 0 0 0 0 0 0.6103 1.5816 -0.0120 N 0 0 0 0 0 0 -0.4521 2.0144 0.6761 C 0 0 0 0 0 0 -1.2418 0.7868 1.6542 S 0 0 0 0 0 0 -1.0638 3.6659 0.6572 S 0 0 0 0 0 0 0.0595 4.3833 -0.5929 C 0 0 0 0 0 0 -0.1875 5.8579 -0.9156 C 0 0 0 0 0 0 0.3553 6.3437 -1.9048 O 0 0 0 0 0 0 -1.0012 6.5332 -0.0833 N 0 0 0 0 0 0 -1.4345 7.8883 -0.1265 C 0 0 0 0 0 0 -0.5965 8.8776 -0.6998 C 0 0 0 0 0 0 -0.9819 10.2260 -0.7343 C 0 0 0 0 0 0 -2.2112 10.6076 -0.1823 C 0 0 0 0 0 0 -3.0451 9.6420 0.4068 C 0 0 0 0 0 0 -2.6865 8.2674 0.4587 C 0 0 0 0 0 0 -3.6515 7.2477 1.1325 C 0 0 0 0 0 0 -4.9578 7.9011 1.6477 C 0 0 0 0 0 0 -4.1040 6.1618 0.1294 C 0 0 0 0 0 0 -2.9906 6.6077 2.3743 C 0 0 0 0 0 0 -0.0561 -2.3812 0.5367 H 0 0 0 0 0 0 0.9930 -1.9730 1.9055 H 0 0 0 0 0 0 -0.7671 -1.9993 2.1151 H 0 0 0 0 0 0 1.0906 4.2811 -0.2530 H 0 0 0 0 0 0 -0.0286 3.8143 -1.5193 H 0 0 0 0 0 0 -1.4448 5.9539 0.6136 H 0 0 0 0 0 0 0.3653 8.6225 -1.1186 H 0 0 0 0 0 0 -0.3314 10.9633 -1.1815 H 0 0 0 0 0 0 -2.5148 11.6443 -0.2054 H 0 0 0 0 0 0 -3.9719 10.0076 0.8170 H 0 0 0 0 0 0 -5.5251 8.3656 0.8398 H 0 0 0 0 0 0 -5.6180 7.1648 2.1076 H 0 0 0 0 0 0 -4.7628 8.6583 2.4083 H 0 0 0 0 0 0 -3.2970 5.5333 -0.2365 H 0 0 0 0 0 0 -4.8337 5.4866 0.5775 H 0 0 0 0 0 0 -4.5756 6.6139 -0.7441 H 0 0 0 0 0 0 -2.7014 7.3727 3.0962 H 0 0 0 0 0 0 -3.6762 5.9278 2.8814 H 0 0 0 0 0 0 -2.0977 6.0311 2.1514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 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 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 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03389107 > -6.14179 > 0.000102277 > 1 > ZINC03389107-1005 $$$$ ZINC03389541 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.3012 -0.8217 -5.8636 C 0 0 0 0 0 0 0.0469 -0.1362 -4.4984 C 0 0 0 0 0 0 1.4499 0.1546 -3.9177 C 0 0 0 0 0 0 -0.6966 -1.1846 -3.6403 C 0 0 0 0 0 0 -0.7917 1.1703 -4.6211 C 0 0 0 0 0 0 -1.2600 1.5845 -5.8978 C 0 0 0 0 0 0 -2.0261 2.7503 -6.0679 C 0 0 0 0 0 0 -2.3554 3.5382 -4.9578 C 0 0 0 0 0 0 -1.9098 3.1584 -3.6830 C 0 0 0 0 0 0 -1.1202 1.9960 -3.4967 C 0 0 0 0 0 0 -0.7074 1.6239 -2.1863 N 0 0 0 0 0 0 -0.4572 2.3893 -1.1082 C 0 0 0 0 0 0 -0.5644 3.6128 -1.0827 O 0 0 0 0 0 0 -0.0020 1.6663 0.1606 C 0 0 0 0 0 0 0.4828 -0.0798 -0.0749 S 0 0 0 0 0 0 0.9485 -0.4731 1.5774 C 0 0 0 0 0 0 0.8261 0.3521 2.6258 N 0 0 0 0 0 0 1.2714 -0.2250 3.8069 N 0 0 0 0 0 0 1.7138 -1.4686 3.6063 C 0 0 0 0 0 0 1.6265 -2.0520 1.9543 S 0 0 0 0 0 0 0.8509 -0.1730 -6.5473 H 0 0 0 0 0 0 0.8962 -1.7288 -5.7502 H 0 0 0 0 0 0 -0.6285 -1.1213 -6.3492 H 0 0 0 0 0 0 1.4377 0.5367 -2.9008 H 0 0 0 0 0 0 2.0647 -0.7458 -3.8951 H 0 0 0 0 0 0 1.9764 0.8903 -4.5271 H 0 0 0 0 0 0 -1.6732 -1.4133 -4.0691 H 0 0 0 0 0 0 -0.1395 -2.1208 -3.5885 H 0 0 0 0 0 0 -0.8680 -0.8739 -2.6140 H 0 0 0 0 0 0 -1.0503 1.0242 -6.7938 H 0 0 0 0 0 0 -2.3656 3.0366 -7.0529 H 0 0 0 0 0 0 -2.9508 4.4312 -5.0790 H 0 0 0 0 0 0 -2.1974 3.7796 -2.8482 H 0 0 0 0 0 0 -0.4642 0.6525 -2.0636 H 0 0 0 0 0 0 0.8412 2.2167 0.5799 H 0 0 0 0 0 0 -0.8121 1.7214 0.8885 H 0 0 0 0 0 0 2.0928 -2.0452 4.4371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 M END > ZINC03389541 > -3.78432 > 0.000132693 > 1 > ZINC03389541-1006 $$$$ ZINC03397220 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.9262 8.0235 1.1116 C 0 0 0 0 0 0 5.9272 7.0880 0.4628 C 0 0 0 0 0 0 5.8967 6.9462 -0.9372 C 0 0 0 0 0 0 4.9671 6.0796 -1.5410 C 0 0 0 0 0 0 4.0572 5.3374 -0.7501 C 0 0 0 0 0 0 4.0824 5.4908 0.6588 C 0 0 0 0 0 0 5.0174 6.3625 1.2559 C 0 0 0 0 0 0 3.1172 4.7243 1.5485 C 0 0 0 0 0 0 3.0848 4.4604 -1.3035 N 0 0 0 0 0 0 3.0062 3.8980 -2.5228 C 0 0 0 0 0 0 3.8067 4.0833 -3.4359 O 0 0 0 0 0 0 1.8160 2.9637 -2.7472 C 0 0 0 0 0 0 1.4079 2.4083 -1.4986 O 0 0 0 0 0 0 0.3331 1.6051 -1.4442 C 0 0 0 0 0 0 -0.3463 1.3295 -2.4302 O 0 0 0 0 0 0 0.0838 1.1031 -0.0627 C 0 0 0 0 0 0 1.1679 0.9552 0.8309 C 0 0 0 0 0 0 0.9397 0.4741 2.1304 C 0 0 0 0 0 0 -0.3728 0.1476 2.4981 C 0 0 0 0 0 0 -1.4165 0.2843 1.6644 N 0 0 0 0 0 0 -1.2056 0.7451 0.4126 C 0 0 0 0 0 0 -2.6324 0.9232 -0.5496 Cl 0 0 0 0 0 0 6.4892 9.0149 1.2329 H 0 0 0 0 0 0 7.2234 7.6554 2.0940 H 0 0 0 0 0 0 7.8258 8.1168 0.5024 H 0 0 0 0 0 0 6.5833 7.5029 -1.5585 H 0 0 0 0 0 0 4.9687 6.0090 -2.6180 H 0 0 0 0 0 0 5.0392 6.4788 2.3299 H 0 0 0 0 0 0 3.2277 3.6503 1.3965 H 0 0 0 0 0 0 3.3004 4.9304 2.6034 H 0 0 0 0 0 0 2.0875 5.0073 1.3284 H 0 0 0 0 0 0 2.3701 4.1452 -0.6677 H 0 0 0 0 0 0 2.1026 2.1709 -3.4408 H 0 0 0 0 0 0 1.0054 3.5334 -3.2051 H 0 0 0 0 0 0 2.1783 1.1954 0.5321 H 0 0 0 0 0 0 1.7529 0.3468 2.8305 H 0 0 0 0 0 0 -0.5904 -0.2289 3.4867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC03397220 > -40.78 > 0.00011392 > 1 > ZINC03397220-1007 $$$$ ZINC03399183 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.9435 1.1156 0.1648 C 0 0 0 0 0 0 -1.4248 1.7819 1.3228 O 0 0 0 0 0 0 -1.2754 3.1501 1.3960 C 0 0 0 0 0 0 -0.6836 3.9427 0.3819 C 0 0 0 0 0 0 -0.5750 5.3369 0.5448 C 0 0 0 0 0 0 -1.0536 5.9553 1.7148 C 0 0 0 0 0 0 -1.6457 5.1786 2.7337 C 0 0 0 0 0 0 -1.7500 3.7825 2.5635 C 0 0 0 0 0 0 -2.1188 5.7342 3.8644 N 0 0 0 0 0 0 -2.0880 7.1375 4.2513 C 0 0 0 0 0 0 -2.9207 7.4166 5.4629 C 0 0 0 0 0 0 -2.3864 7.6861 6.6537 N 0 0 0 0 0 0 -3.4539 7.8523 7.5016 N 0 0 0 0 0 0 -4.5409 7.6593 6.7534 C 0 0 0 0 0 0 -4.2733 7.3804 5.4554 N 0 0 0 0 0 0 -5.1683 7.0984 4.3280 C 0 0 0 0 0 0 -6.0873 8.2882 3.9787 C 0 0 0 0 0 0 -6.9532 7.9726 2.7479 C 0 0 0 0 0 0 -7.7587 6.6782 2.9495 C 0 0 0 0 0 0 -6.8378 5.4939 3.2870 C 0 0 0 0 0 0 -5.9711 5.7948 4.5206 C 0 0 0 0 0 0 -6.2048 7.7638 7.4615 S 0 0 0 0 0 0 -1.1290 0.0460 0.2622 H 0 0 0 0 0 0 0.1317 1.2537 0.0432 H 0 0 0 0 0 0 -1.4570 1.4583 -0.7346 H 0 0 0 0 0 0 -0.3048 3.5061 -0.5295 H 0 0 0 0 0 0 -0.1212 5.9355 -0.2311 H 0 0 0 0 0 0 -0.9538 7.0256 1.8135 H 0 0 0 0 0 0 -2.2011 3.1722 3.3317 H 0 0 0 0 0 0 -2.4090 5.1095 4.6047 H 0 0 0 0 0 0 -1.0571 7.4266 4.4617 H 0 0 0 0 0 0 -2.4333 7.7710 3.4338 H 0 0 0 0 0 0 -4.5458 6.9366 3.4490 H 0 0 0 0 0 0 -6.7432 8.5325 4.8130 H 0 0 0 0 0 0 -5.4891 9.1800 3.7874 H 0 0 0 0 0 0 -6.3172 7.8740 1.8670 H 0 0 0 0 0 0 -7.6297 8.8041 2.5468 H 0 0 0 0 0 0 -8.3356 6.4557 2.0508 H 0 0 0 0 0 0 -8.4838 6.8190 3.7526 H 0 0 0 0 0 0 -6.1951 5.2741 2.4331 H 0 0 0 0 0 0 -7.4333 4.5970 3.4615 H 0 0 0 0 0 0 -5.2909 4.9613 4.7007 H 0 0 0 0 0 0 -6.6154 5.8609 5.3963 H 0 0 0 0 0 0 -5.7730 8.0430 8.6944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 22 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M END > ZINC03399183 > 20.685 > 0.000110642 > 1 > ZINC03399183-1008 $$$$ ZINC03399461 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 6.1990 -1.2253 -1.3628 C 0 0 0 0 0 0 5.0742 -0.3720 -1.2131 O 0 0 0 0 0 0 3.9016 -0.9141 -0.7338 C 0 0 0 0 0 0 3.7418 -2.2740 -0.3780 C 0 0 0 0 0 0 2.5064 -2.7445 0.1042 C 0 0 0 0 0 0 1.4039 -1.8669 0.2417 C 0 0 0 0 0 0 1.5578 -0.5085 -0.1120 C 0 0 0 0 0 0 2.8041 -0.0425 -0.5965 C 0 0 0 0 0 0 0.4037 0.3037 0.0560 N 0 0 0 0 0 0 0.2106 1.6089 -0.1800 C 0 0 0 0 0 0 1.0591 2.3889 -0.6144 O 0 0 0 0 0 0 -1.1916 2.1387 0.1271 C 0 0 0 0 0 0 -1.3053 3.5587 -0.1589 N 0 0 0 0 0 0 -2.3695 4.3693 -0.0181 C 0 0 0 0 0 0 -3.6049 3.8857 0.4672 C 0 0 0 0 0 0 -4.7039 4.7564 0.6051 C 0 0 0 0 0 0 -4.5749 6.1153 0.2589 C 0 0 0 0 0 0 -3.3461 6.6023 -0.2251 C 0 0 0 0 0 0 -2.2472 5.7314 -0.3629 C 0 0 0 0 0 0 -3.1878 8.2670 -0.6492 Cl 0 0 0 0 0 0 0.1629 -2.2569 0.7075 O 0 0 0 0 0 0 -0.0211 -3.6178 1.0708 C 0 0 0 0 0 0 6.5050 -1.6530 -0.4071 H 0 0 0 0 0 0 5.9981 -2.0290 -2.0724 H 0 0 0 0 0 0 7.0389 -0.6478 -1.7489 H 0 0 0 0 0 0 4.5537 -2.9791 -0.4659 H 0 0 0 0 0 0 2.4331 -3.7892 0.3624 H 0 0 0 0 0 0 2.9515 0.9893 -0.8744 H 0 0 0 0 0 0 -0.3914 -0.2042 0.4127 H 0 0 0 0 0 0 -1.9192 1.5882 -0.4709 H 0 0 0 0 0 0 -1.4168 1.9610 1.1797 H 0 0 0 0 0 0 -0.4250 3.9287 -0.5105 H 0 0 0 0 0 0 -3.7235 2.8472 0.7378 H 0 0 0 0 0 0 -5.6460 4.3810 0.9766 H 0 0 0 0 0 0 -5.4157 6.7855 0.3635 H 0 0 0 0 0 0 -1.3116 6.1212 -0.7357 H 0 0 0 0 0 0 -1.0449 -3.7632 1.4152 H 0 0 0 0 0 0 0.1372 -4.2827 0.2206 H 0 0 0 0 0 0 0.6441 -3.9067 1.8857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 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 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03399461 > -4.56443 > 9.69731e-05 > 1 > ZINC03399461-1009 $$$$ ZINC03401018 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.8236 6.3707 -2.1351 C 0 0 0 0 0 0 -0.5318 6.2691 -1.4660 C 0 0 0 0 0 0 -1.5852 7.1050 -1.8745 C 0 0 0 0 0 0 -2.8376 7.0123 -1.2445 C 0 0 0 0 0 0 -3.0599 6.0841 -0.2038 C 0 0 0 0 0 0 -2.0010 5.2253 0.2169 C 0 0 0 0 0 0 -0.7431 5.3384 -0.4304 C 0 0 0 0 0 0 -2.1596 4.2154 1.3161 C 0 0 0 0 0 0 -3.0216 4.2559 2.1936 O 0 0 0 0 0 0 -1.2553 3.2242 1.2306 O 0 0 0 0 0 0 -1.2554 2.1771 2.1975 C 0 0 0 0 0 0 -0.2178 1.1201 1.8147 C 0 0 0 0 0 0 0.1292 0.2980 2.6591 O 0 0 0 0 0 0 0.2328 1.1764 0.5477 N 0 0 0 0 0 0 1.1777 0.3674 -0.1242 C 0 0 0 0 0 0 1.4314 0.7314 -1.4638 C 0 0 0 0 0 0 2.3567 -0.0124 -2.2205 C 0 0 0 0 0 0 3.0060 -1.1016 -1.6192 C 0 0 0 0 0 0 2.6966 -1.3978 -0.2811 C 0 0 0 0 0 0 1.8096 -0.6833 0.4400 N 0 0 0 0 0 0 4.1493 -2.0455 -2.5013 Cl 0 0 0 0 0 0 -4.4508 6.0426 0.4147 C 0 0 0 0 0 0 1.6245 6.1509 -1.4285 H 0 0 0 0 0 0 0.8894 5.6644 -2.9627 H 0 0 0 0 0 0 0.9905 7.3746 -2.5270 H 0 0 0 0 0 0 -1.4387 7.8235 -2.6682 H 0 0 0 0 0 0 -3.6341 7.6659 -1.5705 H 0 0 0 0 0 0 0.0879 4.7196 -0.1253 H 0 0 0 0 0 0 -2.2346 1.6978 2.2544 H 0 0 0 0 0 0 -1.0187 2.5739 3.1864 H 0 0 0 0 0 0 -0.1682 1.9309 0.0148 H 0 0 0 0 0 0 0.9295 1.5696 -1.9239 H 0 0 0 0 0 0 2.5649 0.2493 -3.2474 H 0 0 0 0 0 0 3.1705 -2.2264 0.2242 H 0 0 0 0 0 0 -4.4180 6.3785 1.4517 H 0 0 0 0 0 0 -5.1475 6.6897 -0.1186 H 0 0 0 0 0 0 -4.8592 5.0320 0.3880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03401018 > -27.2242 > 0.00016043 > 1 > ZINC03401018-1010 $$$$ ZINC03401021 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.0488 -1.3817 2.2494 C 0 0 0 0 0 0 -4.6236 -0.3354 1.3167 C 0 0 0 0 0 0 -6.0097 -0.2643 1.0976 C 0 0 0 0 0 0 -6.5315 0.7097 0.2299 C 0 0 0 0 0 0 -5.6819 1.6210 -0.4354 C 0 0 0 0 0 0 -4.2711 1.5579 -0.2257 C 0 0 0 0 0 0 -3.7681 0.5698 0.6605 C 0 0 0 0 0 0 -3.3019 2.4899 -0.8976 C 0 0 0 0 0 0 -3.6039 3.5520 -1.4420 O 0 0 0 0 0 0 -2.0378 2.0325 -0.8597 O 0 0 0 0 0 0 -0.9903 2.7912 -1.4571 C 0 0 0 0 0 0 0.3373 2.0394 -1.3205 C 0 0 0 0 0 0 1.3896 2.6220 -1.5666 O 0 0 0 0 0 0 0.2667 0.7562 -0.9293 N 0 0 0 0 0 0 1.3143 -0.1760 -0.6793 C 0 0 0 0 0 0 2.6376 -0.0199 -1.1523 C 0 0 0 0 0 0 3.5836 -1.0134 -0.8522 C 0 0 0 0 0 0 3.1785 -2.1240 -0.0970 C 0 0 0 0 0 0 1.9208 -2.2874 0.3494 N 0 0 0 0 0 0 1.0114 -1.3382 0.0639 C 0 0 0 0 0 0 -0.5983 -1.5790 0.6477 Cl 0 0 0 0 0 0 -6.3350 2.6320 -1.3681 C 0 0 0 0 0 0 -3.6945 -2.2402 1.6782 H 0 0 0 0 0 0 -3.2093 -0.9768 2.8152 H 0 0 0 0 0 0 -4.7978 -1.7285 2.9617 H 0 0 0 0 0 0 -6.6791 -0.9532 1.5926 H 0 0 0 0 0 0 -7.6002 0.7492 0.0753 H 0 0 0 0 0 0 -2.7099 0.4962 0.8613 H 0 0 0 0 0 0 -0.9006 3.7653 -0.9729 H 0 0 0 0 0 0 -1.1901 2.9598 -2.5168 H 0 0 0 0 0 0 -0.6695 0.4436 -0.7049 H 0 0 0 0 0 0 2.9472 0.8257 -1.7462 H 0 0 0 0 0 0 4.6035 -0.9254 -1.1970 H 0 0 0 0 0 0 3.8821 -2.9051 0.1507 H 0 0 0 0 0 0 -5.9047 2.5722 -2.3682 H 0 0 0 0 0 0 -7.4068 2.4574 -1.4640 H 0 0 0 0 0 0 -6.2000 3.6455 -0.9892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 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 11 12 1 0 0 0 11 29 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 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03401021 > -39.7349 > 7.07103e-05 > 1 > ZINC03401021-1011 $$$$ ZINC03404509 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2738 2.7690 -0.0356 C 0 0 0 0 0 0 -0.8970 2.2085 1.2027 C 0 0 0 0 0 0 -0.3377 1.3138 2.0819 C 0 0 0 0 0 0 -1.4142 0.9257 3.3979 S 0 0 0 0 0 0 -2.6024 2.0162 2.6852 C 0 0 0 0 0 0 -2.1907 2.6000 1.5586 N 0 0 0 0 0 0 -3.8924 2.3247 3.1619 N 0 0 0 0 0 0 -4.5034 1.8510 4.2577 C 0 0 0 0 0 0 -4.0083 1.0401 5.0373 O 0 0 0 0 0 0 -5.9190 2.3680 4.5229 C 0 0 0 0 0 0 -6.0838 2.8849 5.9666 C 0 0 0 0 0 0 -7.4377 3.3682 6.2310 N 0 0 0 0 0 0 -7.9313 4.5331 5.7900 C 0 0 0 0 0 0 -7.2932 5.2979 5.0702 O 0 0 0 0 0 0 -9.3358 4.8327 6.2295 C 0 0 0 0 0 0 -10.3350 3.8453 6.0565 C 0 0 0 0 0 0 -11.6683 4.0954 6.4341 C 0 0 0 0 0 0 -12.0180 5.3402 6.9871 C 0 0 0 0 0 0 -11.0336 6.3307 7.1610 C 0 0 0 0 0 0 -9.6962 6.0888 6.7864 C 0 0 0 0 0 0 -8.5414 7.3458 7.0720 Cl 0 0 0 0 0 0 -0.8572 2.5105 -0.9194 H 0 0 0 0 0 0 0.7369 2.3890 -0.1841 H 0 0 0 0 0 0 -0.2136 3.8564 0.0139 H 0 0 0 0 0 0 0.6398 0.8580 2.0410 H 0 0 0 0 0 0 -4.3969 2.9926 2.6030 H 0 0 0 0 0 0 -6.1628 3.1578 3.8110 H 0 0 0 0 0 0 -6.6157 1.5506 4.3361 H 0 0 0 0 0 0 -5.8589 2.0896 6.6788 H 0 0 0 0 0 0 -5.3670 3.6850 6.1642 H 0 0 0 0 0 0 -8.0234 2.8221 6.8436 H 0 0 0 0 0 0 -10.0844 2.8917 5.6139 H 0 0 0 0 0 0 -12.4242 3.3356 6.2927 H 0 0 0 0 0 0 -13.0402 5.5379 7.2764 H 0 0 0 0 0 0 -11.3020 7.2857 7.5887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03404509 > -13.0907 > 0.000136204 > 1 > ZINC03404509-1012 $$$$ ZINC03411955 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.1990 -8.2790 0.8450 C 0 0 0 0 0 0 4.4430 -6.8946 0.6485 O 0 0 0 0 0 0 5.7492 -6.4721 0.4986 C 0 0 0 0 0 0 6.8684 -7.3419 0.5307 C 0 0 0 0 0 0 8.1719 -6.8340 0.3699 C 0 0 0 0 0 0 8.3730 -5.4559 0.1759 C 0 0 0 0 0 0 7.2704 -4.5831 0.1423 C 0 0 0 0 0 0 5.9617 -5.0872 0.3028 C 0 0 0 0 0 0 4.8892 -4.2765 0.2750 N 0 0 0 0 0 0 4.8154 -2.8372 0.0929 C 0 0 0 0 0 0 3.3748 -2.3218 0.1330 C 0 0 0 0 0 0 2.4554 -3.1219 0.3089 O 0 0 0 0 0 0 3.2246 -0.9997 -0.0459 N 0 0 0 0 0 0 2.0369 -0.2163 -0.0608 C 0 0 0 0 0 0 0.7960 -0.6560 0.4611 C 0 0 0 0 0 0 -0.3293 0.1898 0.4289 C 0 0 0 0 0 0 -0.2329 1.4840 -0.1132 C 0 0 0 0 0 0 1.0026 1.9282 -0.6500 C 0 0 0 0 0 0 2.1279 1.0832 -0.6051 C 0 0 0 0 0 0 1.1315 3.1793 -1.2094 O 0 0 0 0 0 0 -0.1043 3.8088 -1.5302 C 0 0 0 0 0 0 -1.0739 3.6693 -0.3462 C 0 0 0 0 0 0 -1.3469 2.2918 -0.1152 O 0 0 0 0 0 0 9.9711 -4.8371 -0.0208 Cl 0 0 0 0 0 0 4.5457 -8.8697 -0.0039 H 0 0 0 0 0 0 4.6731 -8.6420 1.7579 H 0 0 0 0 0 0 3.1261 -8.4436 0.9439 H 0 0 0 0 0 0 6.7539 -8.4043 0.6773 H 0 0 0 0 0 0 9.0205 -7.5019 0.3953 H 0 0 0 0 0 0 7.4422 -3.5288 -0.0074 H 0 0 0 0 0 0 3.9775 -4.7139 0.3983 H 0 0 0 0 0 0 5.2619 -2.5730 -0.8666 H 0 0 0 0 0 0 5.3907 -2.3449 0.8783 H 0 0 0 0 0 0 4.0777 -0.5010 -0.2378 H 0 0 0 0 0 0 0.6815 -1.6346 0.9023 H 0 0 0 0 0 0 -1.2701 -0.1529 0.8330 H 0 0 0 0 0 0 3.0609 1.4453 -1.0099 H 0 0 0 0 0 0 0.0810 4.8607 -1.7481 H 0 0 0 0 0 0 -0.5257 3.3610 -2.4314 H 0 0 0 0 0 0 -0.6543 4.1202 0.5543 H 0 0 0 0 0 0 -2.0110 4.1839 -0.5591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 24 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 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03411955 > 5.08315 > 7.66271e-05 > 1 > ZINC03411955-1013 $$$$ ZINC03413294 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3274 2.7330 -0.7346 C 0 0 0 0 0 0 0.0037 1.3829 -0.0778 C 0 0 0 0 0 0 -0.9209 0.5292 -0.9583 C 0 0 0 0 0 0 -0.5710 1.5665 1.3201 C 0 0 0 0 0 0 -1.7946 2.2413 1.5135 C 0 0 0 0 0 0 -2.3188 2.4078 2.8095 C 0 0 0 0 0 0 -1.6282 1.9087 3.9340 C 0 0 0 0 0 0 -0.4046 1.2246 3.7377 C 0 0 0 0 0 0 0.1183 1.0589 2.4407 C 0 0 0 0 0 0 -2.2331 2.1088 5.2049 N 0 0 0 0 0 0 -1.7319 1.9508 6.4428 C 0 0 0 0 0 0 -0.5861 1.5864 6.6927 O 0 0 0 0 0 0 -2.6752 2.2619 7.6061 C 0 0 0 0 0 0 -4.2993 2.9485 7.1204 S 0 0 0 0 0 0 -5.0120 3.1541 8.7183 C 0 0 0 0 0 0 -4.4206 2.8137 9.8714 N 0 0 0 0 0 0 -5.2166 3.0887 10.9747 N 0 0 0 0 0 0 -6.3833 3.6276 10.6129 C 0 0 0 0 0 0 -6.6190 3.8493 8.8888 S 0 0 0 0 0 0 1.0201 3.3081 -0.1191 H 0 0 0 0 0 0 0.7930 2.5938 -1.7105 H 0 0 0 0 0 0 -0.5679 3.3379 -0.8787 H 0 0 0 0 0 0 0.9452 0.8400 0.0195 H 0 0 0 0 0 0 -0.4770 0.3521 -1.9382 H 0 0 0 0 0 0 -1.1045 -0.4433 -0.5002 H 0 0 0 0 0 0 -1.8869 1.0092 -1.1150 H 0 0 0 0 0 0 -2.3371 2.6348 0.6667 H 0 0 0 0 0 0 -3.2574 2.9285 2.9297 H 0 0 0 0 0 0 0.1524 0.8108 4.5643 H 0 0 0 0 0 0 1.0549 0.5355 2.3156 H 0 0 0 0 0 0 -3.1790 2.4615 5.1977 H 0 0 0 0 0 0 -2.8272 1.3422 8.1721 H 0 0 0 0 0 0 -2.1725 2.9660 8.2703 H 0 0 0 0 0 0 -7.1088 3.8955 11.3667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 M END > ZINC03413294 > -11.9216 > 6.72234e-05 > 1 > ZINC03413294-1014 $$$$ ZINC03413386 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.9524 3.0829 -0.9503 C 0 0 0 0 0 0 0.3468 3.8750 -0.7580 C 0 0 0 0 0 0 1.5281 2.9771 -0.4125 C 0 0 0 0 0 0 1.9079 2.8677 0.9416 C 0 0 0 0 0 0 2.9707 2.0300 1.3216 C 0 0 0 0 0 0 3.6577 1.2835 0.3492 C 0 0 0 0 0 0 3.2924 1.3716 -1.0097 C 0 0 0 0 0 0 2.2366 2.2374 -1.3984 C 0 0 0 0 0 0 1.8600 2.2877 -2.7626 N 0 0 0 0 0 0 2.1403 3.2784 -3.6224 C 0 0 0 0 0 0 2.6329 4.3533 -3.2881 O 0 0 0 0 0 0 1.7838 3.0359 -5.0875 C 0 0 0 0 0 0 1.6805 1.2716 -5.5507 S 0 0 0 0 0 0 1.3253 1.4498 -7.2663 C 0 0 0 0 0 0 1.0477 2.6110 -7.8744 N 0 0 0 0 0 0 0.8037 2.4514 -9.2314 N 0 0 0 0 0 0 0.9043 1.1715 -9.5983 C 0 0 0 0 0 0 1.3049 0.0404 -8.3188 S 0 0 0 0 0 0 4.0687 0.5412 -2.0237 C 0 0 0 0 0 0 5.2568 1.3106 -2.6132 C 0 0 0 0 0 0 -1.7831 3.7498 -1.1812 H 0 0 0 0 0 0 -0.8625 2.3680 -1.7680 H 0 0 0 0 0 0 -1.2095 2.5283 -0.0476 H 0 0 0 0 0 0 0.5659 4.4653 -1.6461 H 0 0 0 0 0 0 0.2083 4.6057 0.0394 H 0 0 0 0 0 0 1.3796 3.4266 1.7000 H 0 0 0 0 0 0 3.2559 1.9569 2.3610 H 0 0 0 0 0 0 4.4718 0.6413 0.6520 H 0 0 0 0 0 0 1.5473 1.4268 -3.1848 H 0 0 0 0 0 0 0.8304 3.5243 -5.2909 H 0 0 0 0 0 0 2.5347 3.5258 -5.7087 H 0 0 0 0 0 0 0.7401 0.8929 -10.6287 H 0 0 0 0 0 0 4.4302 -0.3654 -1.5371 H 0 0 0 0 0 0 3.4095 0.1989 -2.8213 H 0 0 0 0 0 0 5.9560 1.6101 -1.8320 H 0 0 0 0 0 0 5.8010 0.6995 -3.3330 H 0 0 0 0 0 0 4.9279 2.2155 -3.1250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03413386 > -8.53249 > 8.37228e-05 > 1 > ZINC03413386-1015 $$$$ ZINC03413423 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.1239 0.3403 0.1312 C 0 0 0 0 0 0 -0.8244 0.6815 1.4544 C 0 0 0 0 0 0 0.0280 1.5393 2.4119 C 0 0 1 0 0 0 0.9991 1.0518 2.5121 H 0 0 0 0 0 0 0.2828 2.9573 1.8738 C 0 0 0 0 0 0 -0.5957 1.5904 3.8007 C 0 0 0 0 0 0 -1.8661 2.1710 3.9988 C 0 0 0 0 0 0 -2.4362 2.2150 5.2853 C 0 0 0 0 0 0 -1.7460 1.6856 6.3961 C 0 0 0 0 0 0 -0.4749 1.0960 6.1946 C 0 0 0 0 0 0 0.0939 1.0528 4.9071 C 0 0 0 0 0 0 -2.3980 1.7597 7.6572 N 0 0 0 0 0 0 -1.9229 1.5487 8.8974 C 0 0 0 0 0 0 -0.7635 1.2403 9.1596 O 0 0 0 0 0 0 -2.9168 1.7197 10.0475 C 0 0 0 0 0 0 -4.5678 2.3339 9.5559 S 0 0 0 0 0 0 -5.3372 2.3847 11.1399 C 0 0 0 0 0 0 -4.7575 2.0048 12.2865 N 0 0 0 0 0 0 -5.6004 2.1531 13.3792 N 0 0 0 0 0 0 -6.7891 2.6406 13.0161 C 0 0 0 0 0 0 -6.9903 2.9637 11.3038 S 0 0 0 0 0 0 0.8306 -0.1572 0.3054 H 0 0 0 0 0 0 0.0642 1.2313 -0.4674 H 0 0 0 0 0 0 -0.7401 -0.3299 -0.4688 H 0 0 0 0 0 0 -1.7775 1.1710 1.2517 H 0 0 0 0 0 0 -1.0694 -0.2573 1.9539 H 0 0 0 0 0 0 0.8889 3.5325 2.5745 H 0 0 0 0 0 0 0.8196 2.9374 0.9260 H 0 0 0 0 0 0 -0.6477 3.5029 1.7169 H 0 0 0 0 0 0 -2.4095 2.5860 3.1628 H 0 0 0 0 0 0 -3.4100 2.6654 5.4093 H 0 0 0 0 0 0 0.0849 0.6633 7.0096 H 0 0 0 0 0 0 1.0661 0.5999 4.7783 H 0 0 0 0 0 0 -3.3643 2.0520 7.6428 H 0 0 0 0 0 0 -3.0244 0.7559 10.5463 H 0 0 0 0 0 0 -2.4799 2.4073 10.7728 H 0 0 0 0 0 0 -7.5515 2.8101 13.7621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC03413423 > 3_R_6_2_5_4 > -9.75516 > 9.02879e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03413423-1016 $$$$ ZINC03413424 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.1172 2.8671 -0.8352 C 0 0 0 0 0 0 0.4421 2.2444 0.5303 C 0 0 0 0 0 0 -0.7226 1.4426 1.1468 C 0 0 2 0 0 0 -1.0755 0.7420 0.3883 H 0 0 0 0 0 0 -1.9155 2.3310 1.5382 C 0 0 0 0 0 0 -0.2478 0.6175 2.3360 C 0 0 0 0 0 0 0.2707 1.2460 3.4877 C 0 0 0 0 0 0 0.7089 0.4768 4.5824 C 0 0 0 0 0 0 0.6424 -0.9319 4.5438 C 0 0 0 0 0 0 0.1141 -1.5609 3.3911 C 0 0 0 0 0 0 -0.3241 -0.7901 2.2970 C 0 0 0 0 0 0 1.0939 -1.6320 5.6958 N 0 0 0 0 0 0 1.3586 -2.9386 5.8727 C 0 0 0 0 0 0 1.2497 -3.7987 5.0030 O 0 0 0 0 0 0 1.8363 -3.3560 7.2647 C 0 0 0 0 0 0 2.1189 -1.9750 8.4299 S 0 0 0 0 0 0 2.6493 -2.8926 9.8371 C 0 0 0 0 0 0 2.7283 -4.2288 9.8962 N 0 0 0 0 0 0 3.1768 -4.6775 11.1307 N 0 0 0 0 0 0 3.4202 -3.6605 11.9608 C 0 0 0 0 0 0 3.1235 -2.0582 11.3116 S 0 0 0 0 0 0 -0.6642 3.6229 -0.7586 H 0 0 0 0 0 0 0.9981 3.3522 -1.2562 H 0 0 0 0 0 0 -0.2137 2.1101 -1.5468 H 0 0 0 0 0 0 1.2930 1.5742 0.3973 H 0 0 0 0 0 0 0.7766 3.0205 1.2195 H 0 0 0 0 0 0 -2.7187 1.7311 1.9672 H 0 0 0 0 0 0 -1.6341 3.0825 2.2758 H 0 0 0 0 0 0 -2.3291 2.8517 0.6753 H 0 0 0 0 0 0 0.3345 2.3230 3.5361 H 0 0 0 0 0 0 1.1019 0.9831 5.4518 H 0 0 0 0 0 0 0.0274 -2.6344 3.3206 H 0 0 0 0 0 0 -0.7211 -1.2926 1.4271 H 0 0 0 0 0 0 1.2886 -1.0697 6.5113 H 0 0 0 0 0 0 1.0954 -4.0369 7.6852 H 0 0 0 0 0 0 2.7611 -3.9226 7.1492 H 0 0 0 0 0 0 3.7764 -3.8564 12.9614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC03413424 > 3_S_6_2_5_4 > -9.75739 > 5.07389e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03413424-1017 $$$$ ZINC03413428 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.6941 0.6282 -5.2641 C 0 0 0 0 0 0 0.8609 1.4177 -4.2407 C 0 0 0 0 0 0 1.3875 2.8501 -4.0689 C 0 0 0 0 0 0 -0.6312 1.4171 -4.5931 C 0 0 0 0 0 0 -1.0227 1.8942 -5.8654 C 0 0 0 0 0 0 -2.3755 1.9122 -6.2482 C 0 0 0 0 0 0 -3.3598 1.4589 -5.3549 C 0 0 0 0 0 0 -2.9900 0.9910 -4.0816 C 0 0 0 0 0 0 -1.6295 0.9572 -3.6883 C 0 0 0 0 0 0 -1.2436 0.5292 -2.3881 N 0 0 0 0 0 0 -1.8485 -0.3235 -1.5436 C 0 0 0 0 0 0 -2.9136 -0.8921 -1.7700 O 0 0 0 0 0 0 -1.1329 -0.5887 -0.2184 C 0 0 0 0 0 0 0.5845 0.0356 -0.1380 S 0 0 0 0 0 0 1.0064 -0.4986 1.4867 C 0 0 0 0 0 0 0.1648 -1.0987 2.3391 N 0 0 0 0 0 0 0.7697 -1.4067 3.5497 N 0 0 0 0 0 0 2.0492 -1.0256 3.5671 C 0 0 0 0 0 0 2.6349 -0.2532 2.1051 S 0 0 0 0 0 0 1.3274 -0.3948 -5.3561 H 0 0 0 0 0 0 1.6672 1.0801 -6.2554 H 0 0 0 0 0 0 2.7396 0.5746 -4.9596 H 0 0 0 0 0 0 1.0193 0.9110 -3.2906 H 0 0 0 0 0 0 0.8281 3.3811 -3.2979 H 0 0 0 0 0 0 2.4372 2.8520 -3.7743 H 0 0 0 0 0 0 1.3021 3.4235 -4.9923 H 0 0 0 0 0 0 -0.2809 2.2543 -6.5624 H 0 0 0 0 0 0 -2.6579 2.2771 -7.2252 H 0 0 0 0 0 0 -4.4014 1.4753 -5.6405 H 0 0 0 0 0 0 -3.7740 0.6701 -3.4120 H 0 0 0 0 0 0 -0.3394 0.8418 -2.0680 H 0 0 0 0 0 0 -1.7212 -0.1354 0.5800 H 0 0 0 0 0 0 -1.1312 -1.6652 -0.0426 H 0 0 0 0 0 0 2.6505 -1.2004 4.4470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 M END > ZINC03413428 > -8.03177 > 9.07763e-05 > 1 > ZINC03413428-1018 $$$$ ZINC03413568 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.3349 2.5069 0.0802 C 0 0 0 0 0 0 -1.1896 2.6488 1.2991 C 0 0 0 0 0 0 -2.5194 2.3324 1.4242 C 0 0 0 0 0 0 -3.1184 2.6645 3.0273 S 0 0 0 0 0 0 -1.5095 3.2198 3.4756 C 0 0 0 0 0 0 -0.6310 3.1551 2.4746 N 0 0 0 0 0 0 -1.1201 3.8141 5.0816 S 0 0 0 0 0 0 -1.5083 2.3073 6.0449 C 0 0 1 0 0 0 -2.4905 1.9559 5.7291 H 0 0 0 0 0 0 -0.4864 1.1907 5.7673 C 0 0 0 0 0 0 -1.6418 2.5544 7.5555 C 0 0 0 0 0 0 -2.0414 1.6411 8.2740 O 0 0 0 0 0 0 -1.3150 3.7831 7.9921 N 0 0 0 0 0 0 -1.3299 4.3312 9.3034 C 0 0 0 0 0 0 -1.1656 5.7274 9.4164 C 0 0 0 0 0 0 -1.1570 6.3521 10.6790 C 0 0 0 0 0 0 -1.3078 5.5871 11.8594 C 0 0 0 0 0 0 -1.4635 4.1879 11.7448 C 0 0 0 0 0 0 -1.4726 3.5626 10.4827 C 0 0 0 0 0 0 -1.3037 6.2111 13.2144 C 0 0 0 0 0 0 -1.4226 5.5712 14.2578 O 0 0 0 0 0 0 -1.1432 7.7250 13.2996 C 0 0 0 0 0 0 0.5108 1.8455 0.2695 H 0 0 0 0 0 0 0.0653 3.4717 -0.2320 H 0 0 0 0 0 0 -0.8954 2.0946 -0.7587 H 0 0 0 0 0 0 -3.1840 1.9290 0.6750 H 0 0 0 0 0 0 -0.4909 0.8963 4.7181 H 0 0 0 0 0 0 0.5249 1.5116 6.0188 H 0 0 0 0 0 0 -0.7045 0.2967 6.3536 H 0 0 0 0 0 0 -1.0455 4.4085 7.2455 H 0 0 0 0 0 0 -1.0479 6.3357 8.5311 H 0 0 0 0 0 0 -1.0322 7.4238 10.7192 H 0 0 0 0 0 0 -1.5761 3.5803 12.6324 H 0 0 0 0 0 0 -1.5847 2.4894 10.4513 H 0 0 0 0 0 0 -1.9547 8.2230 12.7702 H 0 0 0 0 0 0 -1.1652 8.0449 14.3412 H 0 0 0 0 0 0 -0.1914 8.0306 12.8665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 27 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 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03413568 > 8_S_7_11_10_9 > -5.12644 > 0.000108972 > 1 > 8_S_7_11_10_9 > 8_S_7_11_10_9 > ZINC03413568-1019 $$$$ ZINC03413575 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.9895 12.6627 0.0656 C 0 0 0 0 0 0 1.3121 11.6811 0.9677 C 0 0 0 0 0 0 0.5857 11.9544 2.0993 C 0 0 0 0 0 0 -0.0284 10.5022 2.8428 S 0 0 0 0 0 0 0.7425 9.5618 1.5729 C 0 0 0 0 0 0 1.3880 10.3169 0.6801 N 0 0 0 0 0 0 0.6132 7.8054 1.5341 S 0 0 0 0 0 0 2.0293 7.3849 0.4474 C 0 0 1 0 0 0 2.0191 8.0665 -0.4033 H 0 0 0 0 0 0 3.3634 7.5554 1.1980 C 0 0 0 0 0 0 1.9257 5.9842 -0.1799 C 0 0 0 0 0 0 2.8725 5.5400 -0.8263 O 0 0 0 0 0 0 0.7772 5.3176 0.0314 N 0 0 0 0 0 0 0.3740 4.0240 -0.3995 C 0 0 0 0 0 0 0.9994 3.3160 -1.4534 C 0 0 0 0 0 0 0.5301 2.0439 -1.8296 C 0 0 0 0 0 0 -0.5693 1.4700 -1.1639 C 0 0 0 0 0 0 -1.2146 2.1654 -0.1161 C 0 0 0 0 0 0 -0.7342 3.4436 0.2531 C 0 0 0 0 0 0 -2.3717 1.5695 0.5814 N 0 3 0 0 0 0 -2.7501 0.4565 0.2304 O 0 0 0 0 0 0 -2.9026 2.2165 1.4788 O 0 5 0 0 0 0 1.5651 12.6302 -0.9380 H 0 0 0 0 0 0 1.8889 13.6836 0.4340 H 0 0 0 0 0 0 3.0547 12.4466 -0.0200 H 0 0 0 0 0 0 0.3718 12.9159 2.5414 H 0 0 0 0 0 0 3.4198 6.8888 2.0588 H 0 0 0 0 0 0 4.2145 7.3347 0.5523 H 0 0 0 0 0 0 3.4906 8.5764 1.5562 H 0 0 0 0 0 0 0.1410 5.8160 0.6388 H 0 0 0 0 0 0 1.8378 3.7297 -1.9942 H 0 0 0 0 0 0 1.0158 1.5092 -2.6332 H 0 0 0 0 0 0 -0.9198 0.4921 -1.4624 H 0 0 0 0 0 0 -1.2244 3.9782 1.0540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03413575 > 8_S_7_11_10_9 > -7.05214 > 0.000144929 > 1 > 8_S_7_11_10_9 > 8_S_7_11_10_9 > ZINC03413575-1020 $$$$ ZINC03413578 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.5550 12.6762 0.9582 C 0 0 0 0 0 0 1.3755 11.7407 -0.1946 C 0 0 0 0 0 0 1.2048 12.0706 -1.5154 C 0 0 0 0 0 0 1.0308 10.6568 -2.5204 S 0 0 0 0 0 0 1.2065 9.6534 -1.0873 C 0 0 0 0 0 0 1.3698 10.3630 0.0324 N 0 0 0 0 0 0 1.1394 7.8962 -1.1920 S 0 0 0 0 0 0 1.9556 7.4311 0.3829 C 0 0 2 0 0 0 1.5503 8.0611 1.1749 H 0 0 0 0 0 0 3.4759 7.6631 0.2997 C 0 0 0 0 0 0 1.6419 5.9945 0.8349 C 0 0 0 0 0 0 2.2286 5.5255 1.8082 O 0 0 0 0 0 0 0.7261 5.3265 0.1117 N 0 0 0 0 0 0 0.2245 4.0045 0.2614 C 0 0 0 0 0 0 0.3545 3.2439 1.4478 C 0 0 0 0 0 0 -0.1835 1.9457 1.5205 C 0 0 0 0 0 0 -0.8608 1.3977 0.4151 C 0 0 0 0 0 0 -1.0110 2.1451 -0.7752 C 0 0 0 0 0 0 -0.4662 3.4490 -0.8364 C 0 0 0 0 0 0 -1.7255 1.5762 -1.9354 N 0 3 0 0 0 0 -2.1768 0.4395 -1.8382 O 0 0 0 0 0 0 -1.8365 2.2679 -2.9429 O 0 5 0 0 0 0 1.5864 13.7156 0.6316 H 0 0 0 0 0 0 0.7374 12.5789 1.6727 H 0 0 0 0 0 0 2.4838 12.4695 1.4902 H 0 0 0 0 0 0 1.1687 13.0536 -1.9606 H 0 0 0 0 0 0 3.9266 7.0492 -0.4804 H 0 0 0 0 0 0 3.7080 8.7051 0.0818 H 0 0 0 0 0 0 3.9685 7.4159 1.2412 H 0 0 0 0 0 0 0.3996 5.8514 -0.6882 H 0 0 0 0 0 0 0.8575 3.6360 2.3195 H 0 0 0 0 0 0 -0.0765 1.3710 2.4293 H 0 0 0 0 0 0 -1.2692 0.3993 0.4838 H 0 0 0 0 0 0 -0.5785 4.0234 -1.7448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03413578 > 8_R_7_11_10_9 > -7.05214 > 0.000147489 > 1 > 8_R_7_11_10_9 > 8_R_7_11_10_9 > ZINC03413578-1021 $$$$ ZINC03413653 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.3469 -0.3457 -0.0859 C 0 0 0 0 0 0 -2.1931 0.2710 1.2679 C 0 0 0 0 0 0 -1.0428 0.3758 2.0087 C 0 0 0 0 0 0 -1.3233 1.1700 3.5352 S 0 0 0 0 0 0 -3.0199 1.3320 3.1035 C 0 0 0 0 0 0 -3.3084 0.8204 1.9040 N 0 0 0 0 0 0 -4.1705 2.1044 4.1877 S 0 0 0 0 0 0 -5.6917 1.8842 3.1980 C 0 0 0 0 0 0 -6.9602 2.4416 3.8444 C 0 0 0 0 0 0 -8.0527 2.1633 3.3563 O 0 0 0 0 0 0 -6.7868 3.2119 4.9324 N 0 0 0 0 0 0 -7.7500 3.8452 5.7668 C 0 0 0 0 0 0 -9.0203 4.2258 5.2741 C 0 0 0 0 0 0 -9.9421 4.8813 6.1053 C 0 0 0 0 0 0 -9.5925 5.1870 7.4304 C 0 0 0 0 0 0 -8.3225 4.8431 7.9421 C 0 0 0 0 0 0 -7.3969 4.1458 7.1108 C 0 0 0 0 0 0 -6.0397 3.6995 7.6570 C 0 0 0 0 0 0 -8.0060 5.2341 9.3297 N 0 3 0 0 0 0 -8.8824 5.0855 10.1749 O 0 0 0 0 0 0 -6.9044 5.7207 9.5641 O 0 5 0 0 0 0 -3.0680 -1.1631 -0.0648 H 0 0 0 0 0 0 -1.4032 -0.7478 -0.4543 H 0 0 0 0 0 0 -2.7000 0.3864 -0.8124 H 0 0 0 0 0 0 -0.0498 0.0368 1.7543 H 0 0 0 0 0 0 -5.5643 2.3664 2.2284 H 0 0 0 0 0 0 -5.8435 0.8209 3.0086 H 0 0 0 0 0 0 -5.8239 3.2700 5.2318 H 0 0 0 0 0 0 -9.3082 4.0279 4.2518 H 0 0 0 0 0 0 -10.9126 5.1597 5.7203 H 0 0 0 0 0 0 -10.2998 5.7048 8.0628 H 0 0 0 0 0 0 -5.3040 4.4953 7.5369 H 0 0 0 0 0 0 -6.0988 3.4463 8.7155 H 0 0 0 0 0 0 -5.6621 2.8036 7.1651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03413653 > -1.87242 > 0.000106681 > 1 > ZINC03413653-1022 $$$$ ZINC03413797 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4431 1.6717 0.4370 C 0 0 0 0 0 0 -0.6433 1.8319 1.9103 C 0 0 0 0 0 0 0.2853 1.6399 2.9023 C 0 0 0 0 0 0 -0.3831 1.9398 4.4844 S 0 0 0 0 0 0 -1.9234 2.3214 3.7273 C 0 0 0 0 0 0 -1.8941 2.2187 2.3960 N 0 0 0 0 0 0 -3.3247 2.7834 4.6859 S 0 0 0 0 0 0 -4.5199 3.0656 3.3319 C 0 0 0 0 0 0 -5.9133 3.5036 3.7846 C 0 0 0 0 0 0 -6.7277 3.8648 2.9392 O 0 0 0 0 0 0 -6.1520 3.4751 5.1071 N 0 0 0 0 0 0 -7.3300 3.8192 5.8213 C 0 0 0 0 0 0 -7.1850 4.1622 7.1809 C 0 0 0 0 0 0 -8.3113 4.4957 7.9548 C 0 0 0 0 0 0 -9.5953 4.4791 7.3785 C 0 0 0 0 0 0 -9.7638 4.1231 6.0192 C 0 0 0 0 0 0 -8.6249 3.7897 5.2505 C 0 0 0 0 0 0 -11.1099 4.0749 5.3800 C 0 0 0 0 0 0 -11.3088 3.6749 4.2347 O 0 0 0 0 0 0 -12.3027 4.5527 6.2010 C 0 0 0 0 0 0 -1.1093 0.9099 0.0314 H 0 0 0 0 0 0 0.5789 1.3768 0.1995 H 0 0 0 0 0 0 -0.6488 2.6035 -0.0902 H 0 0 0 0 0 0 1.3181 1.3416 2.8032 H 0 0 0 0 0 0 -4.1248 3.8283 2.6599 H 0 0 0 0 0 0 -4.6258 2.1503 2.7488 H 0 0 0 0 0 0 -5.3414 3.2307 5.6578 H 0 0 0 0 0 0 -6.2072 4.1805 7.6401 H 0 0 0 0 0 0 -8.1893 4.7637 8.9944 H 0 0 0 0 0 0 -10.4404 4.7362 7.9999 H 0 0 0 0 0 0 -8.7623 3.5046 4.2166 H 0 0 0 0 0 0 -12.1427 5.5743 6.5443 H 0 0 0 0 0 0 -13.2066 4.5328 5.5925 H 0 0 0 0 0 0 -12.4543 3.9038 7.0628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03413797 > -12.2578 > 9.96224e-05 > 1 > ZINC03413797-1023 $$$$ ZINC03413983 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.6040 0.7212 0.8827 C 0 0 0 0 0 0 -0.7676 1.5664 2.1056 C 0 0 0 0 0 0 0.2256 2.1237 2.8711 C 0 0 0 0 0 0 -0.4203 3.0362 4.2090 S 0 0 0 0 0 0 -2.0413 2.6197 3.6701 C 0 0 0 0 0 0 -2.0508 1.8582 2.5730 N 0 0 0 0 0 0 -3.4662 3.1838 4.5346 S 0 0 0 0 0 0 -4.7574 2.4004 3.5045 C 0 0 0 0 0 0 -6.1936 2.6663 3.9580 C 0 0 0 0 0 0 -7.1140 2.0977 3.3763 O 0 0 0 0 0 0 -6.3486 3.5159 4.9886 N 0 0 0 0 0 0 -7.5293 3.9643 5.6405 C 0 0 0 0 0 0 -7.3703 4.6231 6.8774 C 0 0 0 0 0 0 -8.4881 5.1105 7.5828 C 0 0 0 0 0 0 -9.7925 4.9530 7.0582 C 0 0 0 0 0 0 -9.9488 4.3020 5.8144 C 0 0 0 0 0 0 -8.8317 3.8138 5.1089 C 0 0 0 0 0 0 -11.0009 5.4555 7.7743 C 0 0 0 0 0 0 -12.1447 5.3491 7.3352 O 0 0 0 0 0 0 -10.7962 6.1359 9.1233 C 0 0 0 0 0 0 -1.0572 -0.2606 1.0212 H 0 0 0 0 0 0 0.4468 0.5680 0.6371 H 0 0 0 0 0 0 -1.0808 1.1851 0.0189 H 0 0 0 0 0 0 1.2942 2.0556 2.7335 H 0 0 0 0 0 0 -4.6568 2.7490 2.4762 H 0 0 0 0 0 0 -4.5989 1.3215 3.4925 H 0 0 0 0 0 0 -5.4719 3.8431 5.3688 H 0 0 0 0 0 0 -6.3853 4.7568 7.3008 H 0 0 0 0 0 0 -8.3214 5.6046 8.5282 H 0 0 0 0 0 0 -10.9351 4.1734 5.3895 H 0 0 0 0 0 0 -9.0035 3.3330 4.1577 H 0 0 0 0 0 0 -10.3201 5.4519 9.8250 H 0 0 0 0 0 0 -10.1751 7.0237 9.0102 H 0 0 0 0 0 0 -11.7572 6.4395 9.5382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03413983 > -8.91416 > 0.000148954 > 1 > ZINC03413983-1024 $$$$ ZINC03414008 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -11.1895 5.0814 7.6435 C 0 0 0 0 0 0 -9.8292 4.7620 7.0420 C 0 0 0 0 0 0 -9.7846 3.9167 5.9131 C 0 0 0 0 0 0 -8.5575 3.5585 5.3276 C 0 0 0 0 0 0 -7.3436 4.0362 5.8706 C 0 0 0 0 0 0 -7.3898 4.8914 6.9896 C 0 0 0 0 0 0 -8.6151 5.2693 7.5856 C 0 0 0 0 0 0 -8.5759 6.1740 8.7542 N 0 3 0 0 0 0 -7.6264 6.0641 9.5238 O 0 0 0 0 0 0 -9.4625 7.0107 8.8877 O 0 5 0 0 0 0 -6.0602 3.7296 5.3393 N 0 0 0 0 0 0 -5.6872 2.7890 4.4534 C 0 0 0 0 0 0 -6.4517 1.9853 3.9259 O 0 0 0 0 0 0 -4.1992 2.7328 4.1047 C 0 0 0 0 0 0 -3.1477 3.9070 5.0304 S 0 0 0 0 0 0 -1.5866 3.4917 4.3328 C 0 0 0 0 0 0 -1.3809 2.5745 3.3841 N 0 0 0 0 0 0 -0.0363 2.4600 3.0247 C 0 0 0 0 0 0 0.7831 3.3128 3.7207 C 0 0 0 0 0 0 -0.1100 4.2907 4.8547 S 0 0 0 0 0 0 0.3638 1.4743 1.9736 C 0 0 0 0 0 0 -11.4735 6.1103 7.4196 H 0 0 0 0 0 0 -11.9657 4.4272 7.2454 H 0 0 0 0 0 0 -11.1774 4.9524 8.7263 H 0 0 0 0 0 0 -10.6979 3.5293 5.4845 H 0 0 0 0 0 0 -8.5777 2.9158 4.4601 H 0 0 0 0 0 0 -6.4707 5.2742 7.4098 H 0 0 0 0 0 0 -5.2808 4.2634 5.6988 H 0 0 0 0 0 0 -4.0935 2.9220 3.0360 H 0 0 0 0 0 0 -3.8456 1.7172 4.2855 H 0 0 0 0 0 0 1.8535 3.4278 3.6391 H 0 0 0 0 0 0 0.0888 0.4597 2.2625 H 0 0 0 0 0 0 1.4395 1.4874 1.7984 H 0 0 0 0 0 0 -0.1278 1.6914 1.0251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03414008 > -1.11946 > 0.000106396 > 1 > ZINC03414008-1025 $$$$ ZINC03432448 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.3382 -7.0330 0.7714 C 0 0 0 0 0 0 5.7317 -6.4638 0.5573 C 0 0 0 0 0 0 6.8448 -7.3313 0.5833 C 0 0 0 0 0 0 8.1440 -6.8285 0.3877 C 0 0 0 0 0 0 8.3393 -5.4545 0.1648 C 0 0 0 0 0 0 7.2349 -4.5821 0.1372 C 0 0 0 0 0 0 5.9274 -5.0797 0.3327 C 0 0 0 0 0 0 4.8658 -4.2557 0.3084 N 0 0 0 0 0 0 4.8127 -2.8197 0.0988 C 0 0 0 0 0 0 3.3763 -2.2955 0.1565 C 0 0 0 0 0 0 2.4594 -3.0904 0.3706 O 0 0 0 0 0 0 3.2259 -0.9777 -0.0502 N 0 0 0 0 0 0 2.0396 -0.1921 -0.0590 C 0 0 0 0 0 0 0.8106 -0.6146 0.5037 C 0 0 0 0 0 0 -0.3136 0.2326 0.4748 C 0 0 0 0 0 0 -0.2278 1.5113 -0.1045 C 0 0 0 0 0 0 0.9955 1.9379 -0.6818 C 0 0 0 0 0 0 2.1201 1.0919 -0.6403 C 0 0 0 0 0 0 1.1134 3.1731 -1.2780 O 0 0 0 0 0 0 -0.1286 3.7967 -1.5867 C 0 0 0 0 0 0 -1.0706 3.6914 -0.3772 C 0 0 0 0 0 0 -1.3402 2.3213 -0.1024 O 0 0 0 0 0 0 9.2057 -7.6671 0.4142 F 0 0 0 0 0 0 3.7102 -6.8363 -0.0981 H 0 0 0 0 0 0 4.3654 -8.1112 0.9293 H 0 0 0 0 0 0 3.8721 -6.5769 1.6455 H 0 0 0 0 0 0 6.7129 -8.3893 0.7533 H 0 0 0 0 0 0 9.3379 -5.0731 0.0153 H 0 0 0 0 0 0 7.4068 -3.5309 -0.0354 H 0 0 0 0 0 0 3.9360 -4.6395 0.4538 H 0 0 0 0 0 0 5.2434 -2.5797 -0.8743 H 0 0 0 0 0 0 5.4068 -2.3191 0.8646 H 0 0 0 0 0 0 4.0757 -0.4856 -0.2724 H 0 0 0 0 0 0 0.7050 -1.5805 0.9742 H 0 0 0 0 0 0 -1.2454 -0.0966 0.9100 H 0 0 0 0 0 0 3.0439 1.4409 -1.0765 H 0 0 0 0 0 0 0.0534 4.8418 -1.8372 H 0 0 0 0 0 0 -0.5717 3.3257 -2.4654 H 0 0 0 0 0 0 -0.6294 4.1656 0.5008 H 0 0 0 0 0 0 -2.0115 4.2021 -0.5821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03432448 > -6.79375 > 0.000108382 > 1 > ZINC03432448-1026 $$$$ ZINC03433791 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.6426 -7.0275 2.5776 C 0 0 0 0 0 0 1.7907 -8.4133 2.7887 C 0 0 0 0 0 0 2.4692 -8.8886 3.9259 C 0 0 0 0 0 0 3.0012 -7.9764 4.8549 C 0 0 0 0 0 0 2.8547 -6.5907 4.6464 C 0 0 0 0 0 0 2.1747 -6.0988 3.5071 C 0 0 0 0 0 0 2.0419 -4.6216 3.3245 C 0 0 0 0 0 0 2.5026 -3.8091 4.1294 O 0 0 0 0 0 0 1.2979 -4.1291 2.0770 C 0 0 0 0 0 0 1.2557 -2.7108 2.0463 O 0 0 0 0 0 0 0.6435 -2.1071 1.0260 C 0 0 0 0 0 0 0.1024 -2.6992 0.0918 O 0 0 0 0 0 0 0.6768 -0.5686 1.1269 C 0 0 0 0 0 0 -0.0266 -0.1051 2.4324 C 0 0 0 0 0 0 0.0143 1.4350 2.5406 C 0 0 1 0 0 0 -0.4821 1.7457 3.4607 H 0 0 0 0 0 0 1.4829 1.9108 2.5644 C 0 0 0 0 0 0 2.1836 1.4719 1.2605 C 0 0 1 0 0 0 3.2209 1.8087 1.2755 H 0 0 0 0 0 0 2.1475 -0.0681 1.1495 C 0 0 0 0 0 0 1.4615 2.0951 0.0475 C 0 0 0 0 0 0 -0.0056 1.6174 0.0335 C 0 0 0 0 0 0 -0.7141 2.0581 1.3313 C 0 0 0 0 0 0 -0.0490 0.0810 -0.0844 C 0 0 0 0 0 0 -0.6698 2.1793 -1.0758 O 0 0 0 0 0 0 2.6475 -10.5848 4.1793 Cl 0 0 0 0 0 0 1.1151 -6.7053 1.6920 H 0 0 0 0 0 0 1.3834 -9.1173 2.0774 H 0 0 0 0 0 0 3.5223 -8.3408 5.7283 H 0 0 0 0 0 0 3.2702 -5.9033 5.3712 H 0 0 0 0 0 0 0.2828 -4.5282 2.0833 H 0 0 0 0 0 0 1.8046 -4.5023 1.1860 H 0 0 0 0 0 0 -1.0607 -0.4533 2.4493 H 0 0 0 0 0 0 0.4551 -0.5443 3.3080 H 0 0 0 0 0 0 1.5287 2.9954 2.6732 H 0 0 0 0 0 0 2.0010 1.4954 3.4303 H 0 0 0 0 0 0 2.6923 -0.5063 1.9878 H 0 0 0 0 0 0 2.6707 -0.3898 0.2473 H 0 0 0 0 0 0 1.9643 1.8067 -0.8771 H 0 0 0 0 0 0 1.5140 3.1831 0.1015 H 0 0 0 0 0 0 -0.7196 3.1451 1.4196 H 0 0 0 0 0 0 -1.7590 1.7434 1.3201 H 0 0 0 0 0 0 -1.0849 -0.2592 -0.1335 H 0 0 0 0 0 0 0.4170 -0.2337 -1.0198 H 0 0 0 0 0 0 -0.6433 3.1210 -1.0039 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 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 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03433791 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > 28.4785 > 6.08264e-05 > 1 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > 15_R_23_14_17_16 > 18_S_21_20_17_19 > ZINC03433791-1027 $$$$ ZINC03439837 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4586 0.3350 2.3728 C 0 0 0 0 0 0 2.3867 -0.0822 1.4262 C 0 0 0 0 0 0 1.0952 0.3162 1.2247 C 0 0 0 0 0 0 0.5952 -0.4798 0.1562 C 0 0 0 0 0 0 1.6138 -1.3101 -0.2229 C 0 0 0 0 0 0 2.7159 -1.0720 0.5516 O 0 0 0 0 0 0 1.6708 -2.3338 -1.2627 C 0 0 0 0 0 0 0.7230 -2.6056 -1.9986 O 0 0 0 0 0 0 2.8677 -2.9254 -1.3079 O 0 0 0 0 0 0 3.1282 -3.9545 -2.2563 C 0 0 0 0 0 0 4.5685 -4.4487 -2.0837 C 0 0 0 0 0 0 4.9893 -5.3421 -2.8141 O 0 0 0 0 0 0 5.2804 -3.8451 -1.1146 N 0 0 0 0 0 0 6.6168 -4.0291 -0.6682 C 0 0 0 0 0 0 7.5060 -4.9771 -1.2319 C 0 0 0 0 0 0 8.8182 -5.1050 -0.7387 C 0 0 0 0 0 0 9.2567 -4.2907 0.3195 C 0 0 0 0 0 0 8.3816 -3.3465 0.8860 C 0 0 0 0 0 0 7.0640 -3.2097 0.3993 C 0 0 0 0 0 0 6.1437 -2.1781 1.0353 C 0 0 0 0 0 0 10.8643 -4.4481 0.9231 Cl 0 0 0 0 0 0 3.7751 -0.5045 2.9918 H 0 0 0 0 0 0 4.3292 0.7051 1.8314 H 0 0 0 0 0 0 3.1087 1.1286 3.0331 H 0 0 0 0 0 0 0.5730 1.0848 1.7766 H 0 0 0 0 0 0 -0.3894 -0.4555 -0.2885 H 0 0 0 0 0 0 2.4438 -4.7926 -2.1134 H 0 0 0 0 0 0 2.9981 -3.5826 -3.2741 H 0 0 0 0 0 0 4.7501 -3.1361 -0.6288 H 0 0 0 0 0 0 7.2115 -5.6222 -2.0449 H 0 0 0 0 0 0 9.4895 -5.8303 -1.1741 H 0 0 0 0 0 0 8.7333 -2.7280 1.6986 H 0 0 0 0 0 0 5.2615 -2.6589 1.4598 H 0 0 0 0 0 0 6.6452 -1.6374 1.8383 H 0 0 0 0 0 0 5.8173 -1.4457 0.2959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03439837 > -12.544 > 0.000111514 > 1 > ZINC03439837-1028 $$$$ ZINC03439911 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.9439 -6.7515 -1.7983 C 0 0 0 0 0 0 6.5539 -6.3863 -2.1897 C 0 0 0 0 0 0 5.8607 -6.4275 -3.3664 C 0 0 0 0 0 0 4.5580 -5.9338 -3.0763 C 0 0 0 0 0 0 4.5437 -5.6248 -1.7435 C 0 0 0 0 0 0 5.7630 -5.9006 -1.1937 O 0 0 0 0 0 0 3.4753 -5.0814 -0.9098 C 0 0 0 0 0 0 2.3562 -4.8071 -1.3520 O 0 0 0 0 0 0 3.8489 -4.9080 0.3756 O 0 0 0 0 0 0 2.9459 -4.3960 1.3566 C 0 0 1 0 0 0 1.9559 -4.8380 1.2245 H 0 0 0 0 0 0 3.4648 -4.8339 2.7371 C 0 0 0 0 0 0 2.8139 -2.8615 1.2315 C 0 0 0 0 0 0 3.3789 -2.1273 2.0409 O 0 0 0 0 0 0 2.0600 -2.4167 0.2107 N 0 0 0 0 0 0 1.7525 -1.0861 -0.1771 C 0 0 0 0 0 0 1.8292 0.0250 0.6979 C 0 0 0 0 0 0 1.4890 1.3130 0.2404 C 0 0 0 0 0 0 1.0632 1.5025 -1.0871 C 0 0 0 0 0 0 0.9737 0.4013 -1.9583 C 0 0 0 0 0 0 1.3131 -0.8878 -1.5037 C 0 0 0 0 0 0 0.6461 3.0800 -1.6446 Cl 0 0 0 0 0 0 8.4679 -5.8882 -1.3881 H 0 0 0 0 0 0 7.9375 -7.5348 -1.0403 H 0 0 0 0 0 0 8.5093 -7.1146 -2.6564 H 0 0 0 0 0 0 6.2427 -6.7692 -4.3176 H 0 0 0 0 0 0 3.7260 -5.8153 -3.7552 H 0 0 0 0 0 0 2.8248 -4.4578 3.5359 H 0 0 0 0 0 0 3.4951 -5.9201 2.8176 H 0 0 0 0 0 0 4.4733 -4.4586 2.9168 H 0 0 0 0 0 0 1.7545 -3.1450 -0.4241 H 0 0 0 0 0 0 2.1407 -0.0857 1.7258 H 0 0 0 0 0 0 1.5531 2.1574 0.9107 H 0 0 0 0 0 0 0.6440 0.5479 -2.9762 H 0 0 0 0 0 0 1.2390 -1.7214 -2.1874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03439911 > 10_S_9_13_12_11 > -10.3295 > 0.000112518 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03439911-1029 $$$$ ZINC03439928 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7813 6.2664 -3.0740 C 0 0 0 0 0 0 -2.7463 7.1487 -1.8741 C 0 0 0 0 0 0 -3.2310 8.3973 -1.6032 C 0 0 0 0 0 0 -2.8622 8.6848 -0.2590 C 0 0 0 0 0 0 -2.1776 7.5934 0.2005 C 0 0 0 0 0 0 -2.1029 6.6473 -0.7844 O 0 0 0 0 0 0 -1.5663 7.3295 1.5001 C 0 0 0 0 0 0 -1.5910 8.1275 2.4362 O 0 0 0 0 0 0 -0.9875 6.1264 1.5363 O 0 0 0 0 0 0 -0.3310 5.6747 2.7156 C 0 0 0 0 0 0 0.2431 4.2756 2.4676 C 0 0 0 0 0 0 0.9159 3.7367 3.3425 O 0 0 0 0 0 0 -0.0431 3.7326 1.2701 N 0 0 0 0 0 0 0.3227 2.4900 0.6808 C 0 0 0 0 0 0 0.9736 1.4583 1.3996 C 0 0 0 0 0 0 1.2997 0.2457 0.7676 C 0 0 0 0 0 0 0.9748 0.0489 -0.5850 C 0 0 0 0 0 0 0.3231 1.0605 -1.3137 C 0 0 0 0 0 0 -0.0067 2.2902 -0.6866 C 0 0 0 0 0 0 -0.7133 3.4011 -1.4615 C 0 0 0 0 0 0 -0.0567 0.7484 -2.9715 Cl 0 0 0 0 0 0 -1.7713 6.0314 -3.4101 H 0 0 0 0 0 0 -3.2907 5.3292 -2.8496 H 0 0 0 0 0 0 -3.3079 6.7483 -3.8977 H 0 0 0 0 0 0 -3.7826 9.0274 -2.2864 H 0 0 0 0 0 0 -3.0680 9.5791 0.3116 H 0 0 0 0 0 0 -1.0292 5.6311 3.5533 H 0 0 0 0 0 0 0.4811 6.3514 2.9878 H 0 0 0 0 0 0 -0.5890 4.3510 0.6870 H 0 0 0 0 0 0 1.2320 1.5662 2.4421 H 0 0 0 0 0 0 1.7972 -0.5350 1.3244 H 0 0 0 0 0 0 1.2236 -0.8846 -1.0684 H 0 0 0 0 0 0 -0.8313 3.1856 -2.5215 H 0 0 0 0 0 0 -1.7093 3.5713 -1.0518 H 0 0 0 0 0 0 -0.1501 4.3322 -1.3923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03439928 > -7.54969 > 8.74386e-05 > 1 > ZINC03439928-1030 $$$$ ZINC03439950 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.8428 -2.5069 -1.4797 C 0 0 0 0 0 0 6.9125 -3.3662 -0.8222 C 0 0 0 0 0 0 8.0841 -3.6740 -1.5457 C 0 0 0 0 0 0 9.0912 -4.4662 -0.9651 C 0 0 0 0 0 0 8.9326 -4.9555 0.3432 C 0 0 0 0 0 0 7.7673 -4.6536 1.0726 C 0 0 0 0 0 0 6.7461 -3.8565 0.4981 C 0 0 0 0 0 0 5.5432 -3.5112 1.1740 N 0 0 0 0 0 0 5.0916 -3.8105 2.4056 C 0 0 0 0 0 0 5.6948 -4.4935 3.2287 O 0 0 0 0 0 0 3.7178 -3.2365 2.7683 C 0 0 0 0 0 0 3.2166 -2.4860 1.6674 O 0 0 0 0 0 0 2.0263 -1.8845 1.7443 C 0 0 0 0 0 0 1.2828 -1.9176 2.7240 O 0 0 0 0 0 0 1.7018 -1.1709 0.5123 C 0 0 0 0 0 0 0.6008 -0.4341 0.1722 C 0 0 0 0 0 0 0.8173 0.0325 -1.1547 C 0 0 0 0 0 0 2.0371 -0.4513 -1.5357 C 0 0 0 0 0 0 2.5872 -1.1859 -0.5303 O 0 0 0 0 0 0 2.8482 -0.3383 -2.7800 C 0 0 0 0 0 0 10.1698 -5.9265 1.0518 Cl 0 0 0 0 0 0 5.6771 -1.5935 -0.9070 H 0 0 0 0 0 0 6.1300 -2.2166 -2.4906 H 0 0 0 0 0 0 4.8996 -3.0505 -1.5462 H 0 0 0 0 0 0 8.2196 -3.3049 -2.5519 H 0 0 0 0 0 0 9.9872 -4.7004 -1.5211 H 0 0 0 0 0 0 7.6876 -5.0498 2.0727 H 0 0 0 0 0 0 4.8963 -2.9371 0.6525 H 0 0 0 0 0 0 3.8174 -2.6043 3.6524 H 0 0 0 0 0 0 3.0420 -4.0573 3.0150 H 0 0 0 0 0 0 -0.2540 -0.2575 0.8095 H 0 0 0 0 0 0 0.1605 0.6462 -1.7547 H 0 0 0 0 0 0 3.0352 -1.3225 -3.2096 H 0 0 0 0 0 0 2.3332 0.2647 -3.5279 H 0 0 0 0 0 0 3.8103 0.1301 -2.5723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03439950 > -9.79519 > 0.000109009 > 1 > ZINC03439950-1031 $$$$ ZINC03440080 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -0.4698 0.2944 0.6949 C 0 0 0 0 0 0 -0.6697 1.8159 0.6569 C 0 0 0 0 0 0 -1.8353 2.2350 1.4211 N 0 0 0 0 0 0 -1.9114 2.6407 2.7002 C 0 0 0 0 0 0 -3.1296 2.9692 3.1147 N 0 0 0 0 0 0 -3.9351 2.7730 2.0149 N 0 0 0 0 0 0 -3.1247 2.3475 1.0360 C 0 0 0 0 0 0 -3.6439 1.9614 -0.6057 S 0 0 0 0 0 0 -5.2236 2.7440 -0.6716 C 0 0 0 0 0 0 -5.4090 4.1526 -0.6747 C 0 0 0 0 0 0 -4.5234 5.3147 -0.6223 C 0 0 0 0 0 0 -5.2637 6.4741 -0.6078 C 0 0 0 0 0 0 -6.9844 6.2632 -0.6861 S 0 0 0 0 0 0 -6.7866 4.5238 -0.7272 C 0 0 0 0 0 0 -7.8542 3.6799 -0.8012 N 0 0 0 0 0 0 -7.4939 2.4010 -0.8123 C 0 0 0 0 0 0 -6.2679 1.8945 -0.7648 N 0 0 0 0 0 0 -8.6191 1.3942 -0.9025 C 0 0 0 0 0 0 -3.0700 5.3102 -0.5847 C 0 0 0 0 0 0 -2.1809 4.8616 -1.5261 C 0 0 0 0 0 0 -0.8224 5.0221 -1.1230 C 0 0 0 0 0 0 -0.7007 5.5918 0.1181 C 0 0 0 0 0 0 -2.2555 5.9604 0.8135 S 0 0 0 0 0 0 -0.7897 2.6863 3.4581 O 0 0 0 0 0 0 -0.3293 -0.0589 1.7171 H 0 0 0 0 0 0 0.4098 0.0039 0.1200 H 0 0 0 0 0 0 -1.3288 -0.2289 0.2732 H 0 0 0 0 0 0 0.2098 2.3230 1.0550 H 0 0 0 0 0 0 -0.7810 2.1586 -0.3717 H 0 0 0 0 0 0 -4.8724 7.4800 -0.5607 H 0 0 0 0 0 0 -9.5608 1.8238 -0.5595 H 0 0 0 0 0 0 -8.7451 1.0677 -1.9343 H 0 0 0 0 0 0 -8.4034 0.5200 -0.2878 H 0 0 0 0 0 0 -2.4570 4.4257 -2.4754 H 0 0 0 0 0 0 0.0037 4.7169 -1.7494 H 0 0 0 0 0 0 0.2011 5.8279 0.6650 H 0 0 0 0 0 0 -1.0718 2.9745 4.3126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 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 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 14 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 30 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03440080 > -41.2278 > 7.57813e-05 > 1 > ZINC03440080-1032 $$$$ ZINC03441346 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7452 -0.0879 3.3254 C 0 0 0 0 0 0 2.6289 -0.2106 2.3468 C 0 0 0 0 0 0 1.3641 0.3031 2.2874 C 0 0 0 0 0 0 0.7893 -0.1945 1.0847 C 0 0 0 0 0 0 1.7405 -0.9779 0.4908 C 0 0 0 0 0 0 2.8716 -0.9929 1.2589 O 0 0 0 0 0 0 1.7012 -1.7360 -0.7566 C 0 0 0 0 0 0 0.7175 -1.7651 -1.4954 O 0 0 0 0 0 0 2.8500 -2.3824 -0.9899 O 0 0 0 0 0 0 2.9914 -3.1738 -2.1647 C 0 0 0 0 0 0 4.3857 -3.8072 -2.1982 C 0 0 0 0 0 0 4.6717 -4.5713 -3.1165 O 0 0 0 0 0 0 5.2146 -3.4775 -1.1901 N 0 0 0 0 0 0 6.5488 -3.8838 -0.9189 C 0 0 0 0 0 0 7.3653 -4.5876 -1.8370 C 0 0 0 0 0 0 8.6821 -4.9417 -1.4865 C 0 0 0 0 0 0 9.1998 -4.5966 -0.2254 C 0 0 0 0 0 0 8.3977 -3.8892 0.6948 C 0 0 0 0 0 0 7.0784 -3.5349 0.3424 C 0 0 0 0 0 0 8.9506 -3.5116 2.0555 C 0 0 0 0 0 0 11.0942 -5.1188 0.2467 Br 0 0 0 0 0 0 4.0079 -1.0630 3.7354 H 0 0 0 0 0 0 4.6317 0.3308 2.8492 H 0 0 0 0 0 0 3.4675 0.5634 4.1542 H 0 0 0 0 0 0 0.9076 0.9560 3.0176 H 0 0 0 0 0 0 -0.2001 -0.0076 0.6922 H 0 0 0 0 0 0 2.2414 -3.9666 -2.1865 H 0 0 0 0 0 0 2.8591 -2.5620 -3.0588 H 0 0 0 0 0 0 4.7844 -2.8644 -0.5117 H 0 0 0 0 0 0 7.0121 -4.8650 -2.8183 H 0 0 0 0 0 0 9.3006 -5.4800 -2.1891 H 0 0 0 0 0 0 6.4690 -2.9933 1.0515 H 0 0 0 0 0 0 9.2435 -4.4065 2.6055 H 0 0 0 0 0 0 9.8302 -2.8770 1.9429 H 0 0 0 0 0 0 8.2167 -2.9712 2.6535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03441346 > -9.53674 > 9.28298e-05 > 1 > ZINC03441346-1033 $$$$ ZINC03451311 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.2391 -0.0080 -4.4771 C 0 0 0 0 0 0 1.7301 -0.7284 -3.2453 C 0 0 0 0 0 0 2.2145 -2.0081 -2.9249 C 0 0 0 0 0 0 1.7295 -2.6755 -1.7880 C 0 0 0 0 0 0 0.7600 -2.0773 -0.9540 C 0 0 0 0 0 0 0.2642 -0.7755 -1.2643 C 0 0 0 0 0 0 0.7599 -0.1237 -2.4230 C 0 0 0 0 0 0 -0.7862 -0.0898 -0.4387 C 0 0 0 0 0 0 -1.5911 -0.6812 0.2844 O 0 0 0 0 0 0 -0.8297 1.4415 -0.5096 C 0 0 0 0 0 0 -1.6391 1.9632 0.5339 O 0 0 0 0 0 0 -1.8185 3.2827 0.6208 C 0 0 0 0 0 0 -1.3101 4.0867 -0.1620 O 0 0 0 0 0 0 -2.6937 3.6760 1.7604 C 0 0 0 0 0 0 -3.2798 2.7151 2.6203 C 0 0 0 0 0 0 -4.1020 3.1238 3.6888 C 0 0 0 0 0 0 -4.3486 4.4909 3.9117 C 0 0 0 0 0 0 -3.7680 5.4568 3.0589 C 0 0 0 0 0 0 -2.9468 5.0473 1.9904 C 0 0 0 0 0 0 -3.9937 6.7640 3.2591 N 0 0 0 0 0 0 -5.3666 4.9672 5.2264 Cl 0 0 0 0 0 0 0.3003 -2.8669 0.2643 C 0 0 0 0 0 0 1.5541 -0.1597 -5.3115 H 0 0 0 0 0 0 2.3260 1.0631 -4.2925 H 0 0 0 0 0 0 3.2223 -0.3779 -4.7699 H 0 0 0 0 0 0 2.9551 -2.4868 -3.5495 H 0 0 0 0 0 0 2.1116 -3.6602 -1.5593 H 0 0 0 0 0 0 0.3969 0.8507 -2.7138 H 0 0 0 0 0 0 0.1834 1.8379 -0.4292 H 0 0 0 0 0 0 -1.2390 1.7434 -1.4744 H 0 0 0 0 0 0 -3.1085 1.6576 2.4718 H 0 0 0 0 0 0 -4.5473 2.3872 4.3409 H 0 0 0 0 0 0 -2.5013 5.7877 1.3408 H 0 0 0 0 0 0 -3.7626 7.4529 2.5594 H 0 0 0 0 0 0 -4.6759 7.0382 3.9542 H 0 0 0 0 0 0 -0.7393 -3.1756 0.1490 H 0 0 0 0 0 0 0.8973 -3.7675 0.4088 H 0 0 0 0 0 0 0.3873 -2.2697 1.1724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 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 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03451311 > 12.8891 > 7.38316e-05 > 1 > ZINC03451311-1034 $$$$ ZINC03452747 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1578 -7.8939 -0.1417 C 0 0 0 0 0 0 -2.0301 -6.6512 -1.0450 C 0 0 0 0 0 0 -2.8664 -6.9092 -2.3171 C 0 0 0 0 0 0 -0.5607 -6.4774 -1.4763 C 0 0 0 0 0 0 -2.4830 -5.3994 -0.2725 C 0 0 0 0 0 0 -1.8248 -5.0532 0.9333 C 0 0 0 0 0 0 -2.1930 -3.9014 1.6549 C 0 0 0 0 0 0 -3.2250 -3.0791 1.1725 C 0 0 0 0 0 0 -3.9002 -3.4070 -0.0165 C 0 0 0 0 0 0 -3.5318 -4.5628 -0.7339 C 0 0 0 0 0 0 -3.6313 -1.5737 2.0538 S 0 0 0 0 0 0 -3.8890 -1.8957 3.4637 O 0 0 0 0 0 0 -4.6042 -0.8015 1.2672 O 0 0 0 0 0 0 -2.1589 -0.6990 2.0204 N 0 0 1 0 0 0 -1.6484 -0.2334 0.7298 C 0 0 0 0 0 0 -0.6158 -1.1738 0.1979 C 0 0 0 0 0 0 0.4881 -1.6652 0.8480 C 0 0 0 0 0 0 1.2559 -2.5639 0.0507 C 0 0 0 0 0 0 0.7283 -2.7440 -1.2006 C 0 0 0 0 0 0 -0.7273 -1.8135 -1.4226 S 0 0 0 0 0 0 -3.1852 -8.0264 0.1997 H 0 0 0 0 0 0 -1.8691 -8.8027 -0.6706 H 0 0 0 0 0 0 -1.5267 -7.8283 0.7442 H 0 0 0 0 0 0 -2.7894 -6.0837 -3.0257 H 0 0 0 0 0 0 -2.5278 -7.8052 -2.8384 H 0 0 0 0 0 0 -3.9210 -7.0582 -2.0822 H 0 0 0 0 0 0 0.1069 -6.3595 -0.6228 H 0 0 0 0 0 0 -0.2066 -7.3381 -2.0444 H 0 0 0 0 0 0 -0.4408 -5.5952 -2.1061 H 0 0 0 0 0 0 -1.0172 -5.6622 1.3102 H 0 0 0 0 0 0 -1.6781 -3.6260 2.5634 H 0 0 0 0 0 0 -4.6878 -2.7633 -0.3798 H 0 0 0 0 0 0 -4.0669 -4.7757 -1.6459 H 0 0 0 0 0 0 -2.2007 0.0443 2.7134 H 0 0 0 0 0 0 -1.2070 0.7547 0.8603 H 0 0 0 0 0 0 -2.4687 -0.1146 0.0197 H 0 0 0 0 0 0 0.7591 -1.4183 1.8643 H 0 0 0 0 0 0 2.1529 -3.0401 0.4201 H 0 0 0 0 0 0 1.0976 -3.3658 -2.0032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 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 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 M END > ZINC03452747 > -20.4841 > 7.23401e-05 > 1 > 14_R_11_15_34 > 14_R_11_15_34 > ZINC03452747-1035 $$$$ ZINC03452752 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4147 2.3394 -3.8519 C 0 0 0 0 0 0 -1.4595 1.3904 -2.7862 C 0 0 0 0 0 0 -1.1844 1.9477 -1.5657 C 0 0 0 0 0 0 -0.8699 3.6583 -1.6937 S 0 0 0 0 0 0 -1.1078 3.6060 -3.4231 C 0 0 0 0 0 0 -1.1161 1.0934 -0.0047 S 0 0 0 0 0 0 -1.6956 -0.2422 -0.2074 O 0 0 0 0 0 0 -1.5976 2.0037 1.0442 O 0 0 0 0 0 0 0.5403 0.8205 0.3138 N 0 0 0 0 0 0 1.5117 1.7397 0.2443 C 0 0 0 0 0 0 1.4980 2.8980 1.0482 C 0 0 0 0 0 0 2.5084 3.8668 0.8985 C 0 0 0 0 0 0 3.5298 3.6786 -0.0520 C 0 0 0 0 0 0 3.5467 2.5188 -0.8512 C 0 0 0 0 0 0 2.5439 1.5381 -0.7007 C 0 0 0 0 0 0 2.5529 0.4230 -1.4675 N 0 0 0 0 0 0 2.8218 -0.8984 -0.8966 C 0 0 0 0 0 0 1.9252 -1.9699 -1.5379 C 0 0 0 0 0 0 2.0753 -1.9628 -3.0661 C 0 0 0 0 0 0 1.8064 -0.5538 -3.6143 C 0 0 0 0 0 0 2.6924 0.4947 -2.9212 C 0 0 0 0 0 0 2.4922 5.2903 1.8712 Cl 0 0 0 0 0 0 -1.6095 2.0625 -4.8785 H 0 0 0 0 0 0 -1.6867 0.3447 -2.9356 H 0 0 0 0 0 0 -1.0135 4.5108 -4.0075 H 0 0 0 0 0 0 0.8476 0.0639 -0.2837 H 0 0 0 0 0 0 0.7094 3.0541 1.7704 H 0 0 0 0 0 0 4.3019 4.4254 -0.1656 H 0 0 0 0 0 0 4.3387 2.3809 -1.5718 H 0 0 0 0 0 0 3.8712 -1.1448 -1.0665 H 0 0 0 0 0 0 2.6844 -0.8917 0.1863 H 0 0 0 0 0 0 0.8825 -1.7930 -1.2696 H 0 0 0 0 0 0 2.1804 -2.9536 -1.1420 H 0 0 0 0 0 0 1.3910 -2.6821 -3.5171 H 0 0 0 0 0 0 3.0842 -2.2759 -3.3375 H 0 0 0 0 0 0 0.7575 -0.2993 -3.4632 H 0 0 0 0 0 0 1.9756 -0.5309 -4.6913 H 0 0 0 0 0 0 2.4232 1.4911 -3.2766 H 0 0 0 0 0 0 3.7387 0.3367 -3.1877 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 22 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 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03452752 > -20.7851 > 6.3708e-05 > 1 > ZINC03452752-1036 $$$$ ZINC03453563 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.1779 3.7533 2.2692 C 0 0 0 0 0 0 -0.6979 2.8776 3.1987 C 0 0 0 0 0 0 -0.5522 3.4976 4.6078 C 0 0 0 0 0 0 -2.1434 3.0384 2.6746 C 0 0 0 0 0 0 -0.2701 1.3792 3.2048 C 0 0 0 0 0 0 0.8303 0.9621 2.4079 C 0 0 0 0 0 0 1.2658 -0.3736 2.3814 C 0 0 0 0 0 0 0.6132 -1.3367 3.1613 C 0 0 0 0 0 0 -0.4776 -0.9600 3.9591 C 0 0 0 0 0 0 -0.9397 0.3802 3.9839 C 0 0 0 0 0 0 -2.0368 0.7537 4.8086 N 0 0 0 0 0 0 -3.0185 0.0241 5.3706 C 0 0 0 0 0 0 -3.1313 -1.1956 5.2773 O 0 0 0 0 0 0 -4.0601 0.8034 6.1787 C 0 0 0 0 0 0 -3.9565 2.1952 5.8936 O 0 0 0 0 0 0 -4.7940 3.0558 6.4855 C 0 0 0 0 0 0 -5.6637 2.7439 7.2974 O 0 0 0 0 0 0 -4.5641 4.4331 6.0622 C 0 0 0 0 0 0 -5.1971 5.5930 6.4319 C 0 0 0 0 0 0 -4.5765 6.6524 5.7098 C 0 0 0 0 0 0 -3.6158 6.0433 4.9603 C 0 0 0 0 0 0 -3.5803 4.7019 5.1509 O 0 0 0 0 0 0 -2.3622 6.9912 3.6940 Br 0 0 0 0 0 0 0.1214 3.4266 1.2300 H 0 0 0 0 0 0 1.2254 3.7493 2.5735 H 0 0 0 0 0 0 -0.1444 4.7956 2.2836 H 0 0 0 0 0 0 -0.7607 4.5676 4.5916 H 0 0 0 0 0 0 -1.2195 3.0730 5.3527 H 0 0 0 0 0 0 0.4657 3.3763 4.9807 H 0 0 0 0 0 0 -2.2462 2.6006 1.6809 H 0 0 0 0 0 0 -2.8979 2.5770 3.3058 H 0 0 0 0 0 0 -2.4198 4.0900 2.5919 H 0 0 0 0 0 0 1.3819 1.6504 1.7891 H 0 0 0 0 0 0 2.1063 -0.6572 1.7645 H 0 0 0 0 0 0 0.9476 -2.3639 3.1523 H 0 0 0 0 0 0 -0.9403 -1.7306 4.5558 H 0 0 0 0 0 0 -2.1597 1.7477 4.9292 H 0 0 0 0 0 0 -5.0551 0.4335 5.9239 H 0 0 0 0 0 0 -3.8947 0.6146 7.2408 H 0 0 0 0 0 0 -6.0118 5.6596 7.1391 H 0 0 0 0 0 0 -4.7991 7.7091 5.7322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC03453563 > -7.38239 > 0.00017571 > 1 > ZINC03453563-1037 $$$$ ZINC03453578 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4922 -0.2097 -0.8714 C 0 0 0 0 0 0 2.2364 0.5558 -0.5094 C 0 0 0 0 0 0 1.8230 0.6426 0.8348 C 0 0 0 0 0 0 0.6584 1.3572 1.1752 C 0 0 0 0 0 0 -0.1027 2.0024 0.1711 C 0 0 0 0 0 0 0.3125 1.9038 -1.1738 C 0 0 0 0 0 0 1.4771 1.1890 -1.5132 C 0 0 0 0 0 0 -1.2974 2.7260 0.4278 N 0 0 0 0 0 0 -1.7471 3.2660 1.5742 C 0 0 0 0 0 0 -1.1478 3.2107 2.6469 O 0 0 0 0 0 0 -3.1067 3.9949 1.4886 C 0 0 1 0 0 0 -3.7832 3.3925 0.8783 H 0 0 0 0 0 0 -3.7669 4.1752 2.8663 C 0 0 0 0 0 0 -2.9482 5.2929 0.9137 O 0 0 0 0 0 0 -2.8023 5.4647 -0.4157 C 0 0 0 0 0 0 -2.7894 4.5484 -1.2412 O 0 0 0 0 0 0 -2.6542 6.8664 -0.7922 C 0 0 0 0 0 0 -2.4704 7.4361 -2.0271 C 0 0 0 0 0 0 -2.3877 8.8434 -1.8256 C 0 0 0 0 0 0 -2.5295 9.0095 -0.4809 C 0 0 0 0 0 0 -2.6930 7.8339 0.1740 O 0 0 0 0 0 0 -2.5083 10.7907 0.4680 Br 0 0 0 0 0 0 3.6543 -1.0391 -0.1822 H 0 0 0 0 0 0 3.4232 -0.6196 -1.8794 H 0 0 0 0 0 0 4.3598 0.4490 -0.8263 H 0 0 0 0 0 0 2.3954 0.1608 1.6142 H 0 0 0 0 0 0 0.3667 1.3913 2.2142 H 0 0 0 0 0 0 -0.2555 2.3820 -1.9588 H 0 0 0 0 0 0 1.7845 1.1302 -2.5473 H 0 0 0 0 0 0 -1.8551 2.9535 -0.3856 H 0 0 0 0 0 0 -3.8962 3.2163 3.3693 H 0 0 0 0 0 0 -3.1607 4.8093 3.5149 H 0 0 0 0 0 0 -4.7491 4.6379 2.7731 H 0 0 0 0 0 0 -2.4041 6.8951 -2.9602 H 0 0 0 0 0 0 -2.2453 9.6259 -2.5564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03453578 > 11_R_14_9_13_12 > -10.753 > 7.21376e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03453578-1038 $$$$ ZINC03453581 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -10.1377 5.2896 -3.9349 C 0 0 0 0 0 0 -9.1570 4.7392 -2.9203 C 0 0 0 0 0 0 -8.8886 5.4533 -1.7357 C 0 0 0 0 0 0 -7.9785 4.9438 -0.7896 C 0 0 0 0 0 0 -7.3203 3.7125 -1.0231 C 0 0 0 0 0 0 -7.6040 2.9965 -2.2054 C 0 0 0 0 0 0 -8.5142 3.5068 -3.1507 C 0 0 0 0 0 0 -6.4044 3.1214 -0.1128 N 0 0 0 0 0 0 -5.6996 3.6827 0.8853 C 0 0 0 0 0 0 -5.7459 4.8763 1.1787 O 0 0 0 0 0 0 -4.7850 2.7283 1.6848 C 0 0 2 0 0 0 -5.3319 1.8012 1.8705 H 0 0 0 0 0 0 -4.3810 3.3061 3.0521 C 0 0 0 0 0 0 -3.5842 2.4554 0.9607 O 0 0 0 0 0 0 -3.5594 1.5787 -0.0633 C 0 0 0 0 0 0 -4.5392 0.9467 -0.4657 O 0 0 0 0 0 0 -2.2367 1.4489 -0.6652 C 0 0 0 0 0 0 -1.8174 0.6810 -1.7225 C 0 0 0 0 0 0 -0.4261 0.9338 -1.8916 C 0 0 0 0 0 0 -0.1176 1.8363 -0.9187 C 0 0 0 0 0 0 -1.1897 2.1688 -0.1589 O 0 0 0 0 0 0 1.7197 2.6119 -0.6084 Br 0 0 0 0 0 0 -9.8839 4.9589 -4.9424 H 0 0 0 0 0 0 -11.1476 4.9494 -3.7049 H 0 0 0 0 0 0 -10.1324 6.3800 -3.9286 H 0 0 0 0 0 0 -9.3803 6.3959 -1.5430 H 0 0 0 0 0 0 -7.8067 5.5139 0.1110 H 0 0 0 0 0 0 -7.1209 2.0502 -2.4018 H 0 0 0 0 0 0 -8.7162 2.9474 -4.0526 H 0 0 0 0 0 0 -6.1711 2.1531 -0.2930 H 0 0 0 0 0 0 -3.7888 4.2150 2.9374 H 0 0 0 0 0 0 -5.2591 3.5571 3.6482 H 0 0 0 0 0 0 -3.7860 2.5912 3.6198 H 0 0 0 0 0 0 -2.4457 0.0186 -2.3005 H 0 0 0 0 0 0 0.2553 0.5174 -2.6188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03453581 > 11_S_14_9_13_12 > -10.7547 > 0.000153836 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03453581-1039 $$$$ ZINC03453775 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9549 0.5093 -1.8977 C 0 0 0 0 0 0 1.4545 0.7676 -0.4864 C 0 0 0 0 0 0 1.6068 -0.2532 0.4738 C 0 0 0 0 0 0 1.1581 -0.0640 1.7910 C 0 0 0 0 0 0 0.5526 1.1482 2.1615 C 0 0 0 0 0 0 0.3921 2.1869 1.2141 C 0 0 0 0 0 0 0.8450 1.9969 -0.1195 C 0 0 0 0 0 0 0.6666 3.1226 -1.1381 C 0 0 0 0 0 0 -0.2169 3.4336 1.5261 N 0 0 0 0 0 0 -0.6894 3.9405 2.6798 C 0 0 0 0 0 0 -0.6824 3.3605 3.7625 O 0 0 0 0 0 0 -1.2726 5.3555 2.5948 C 0 0 0 0 0 0 -1.1381 5.8424 1.2637 O 0 0 0 0 0 0 -1.5719 7.0629 0.9404 C 0 0 0 0 0 0 -2.1060 7.8525 1.7170 O 0 0 0 0 0 0 -1.3356 7.3598 -0.4683 C 0 0 0 0 0 0 -1.6203 8.4808 -1.2066 C 0 0 0 0 0 0 -1.1712 8.2264 -2.5347 C 0 0 0 0 0 0 -0.6506 6.9681 -2.4889 C 0 0 0 0 0 0 -0.7339 6.4155 -1.2553 O 0 0 0 0 0 0 0.1659 5.9891 -4.0532 Br 0 0 0 0 0 0 1.1382 0.5921 -2.6151 H 0 0 0 0 0 0 2.7334 1.2243 -2.1647 H 0 0 0 0 0 0 2.3784 -0.4907 -1.9948 H 0 0 0 0 0 0 2.0694 -1.1923 0.2063 H 0 0 0 0 0 0 1.2765 -0.8507 2.5216 H 0 0 0 0 0 0 0.2190 1.2501 3.1823 H 0 0 0 0 0 0 -0.3925 3.3428 -1.2749 H 0 0 0 0 0 0 1.1636 4.0290 -0.7911 H 0 0 0 0 0 0 1.0745 2.8976 -2.1212 H 0 0 0 0 0 0 -0.3063 4.0739 0.7519 H 0 0 0 0 0 0 -2.3228 5.3264 2.8902 H 0 0 0 0 0 0 -0.7429 6.0020 3.2968 H 0 0 0 0 0 0 -2.0958 9.3736 -0.8256 H 0 0 0 0 0 0 -1.2205 8.8694 -3.4013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03453775 > -13.57 > 8.90767e-05 > 1 > ZINC03453775-1040 $$$$ ZINC03453777 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.9759 2.3992 -0.4097 C 0 0 0 0 0 0 -3.5127 2.2959 -0.0185 C 0 0 0 0 0 0 -3.1718 2.0488 1.3267 C 0 0 0 0 0 0 -1.8238 1.9481 1.7181 C 0 0 0 0 0 0 -0.7917 2.0945 0.7620 C 0 0 0 0 0 0 -1.1375 2.3416 -0.5835 C 0 0 0 0 0 0 -2.4871 2.4434 -0.9810 C 0 0 0 0 0 0 -2.8167 2.7103 -2.4391 C 0 0 0 0 0 0 0.5955 2.0091 1.0605 N 0 0 0 0 0 0 1.2361 1.7925 2.2244 C 0 0 0 0 0 0 0.6852 1.6190 3.3084 O 0 0 0 0 0 0 2.7667 1.7662 2.1610 C 0 0 0 0 0 0 3.2019 1.9892 0.8234 O 0 0 0 0 0 0 4.5100 2.0063 0.5430 C 0 0 0 0 0 0 5.4086 1.8407 1.3663 O 0 0 0 0 0 0 4.7648 2.2475 -0.8732 C 0 0 0 0 0 0 5.9489 2.3387 -1.5604 C 0 0 0 0 0 0 5.6184 2.5849 -2.9239 C 0 0 0 0 0 0 4.2567 2.6223 -2.9484 C 0 0 0 0 0 0 3.7082 2.4220 -1.7252 O 0 0 0 0 0 0 3.1374 2.9376 -4.5978 Br 0 0 0 0 0 0 -5.2291 1.6365 -1.1461 H 0 0 0 0 0 0 -5.6292 2.2611 0.4521 H 0 0 0 0 0 0 -5.1888 3.3795 -0.8363 H 0 0 0 0 0 0 -3.9437 1.9337 2.0735 H 0 0 0 0 0 0 -1.6150 1.7578 2.7593 H 0 0 0 0 0 0 -0.3601 2.4555 -1.3251 H 0 0 0 0 0 0 -3.4166 1.8978 -2.8496 H 0 0 0 0 0 0 -3.3763 3.6404 -2.5397 H 0 0 0 0 0 0 -1.9140 2.7971 -3.0444 H 0 0 0 0 0 0 1.2229 2.1297 0.2791 H 0 0 0 0 0 0 3.1610 2.5363 2.8265 H 0 0 0 0 0 0 3.1185 0.7985 2.5230 H 0 0 0 0 0 0 6.9323 2.2384 -1.1231 H 0 0 0 0 0 0 6.2792 2.7163 -3.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03453777 > -11.8065 > 0.00013008 > 1 > ZINC03453777-1041 $$$$ ZINC03453781 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.9483 -1.0210 1.8482 C 0 0 0 0 0 0 4.0069 -0.3640 0.8597 C 0 0 0 0 0 0 4.5173 0.3027 -0.2703 C 0 0 0 0 0 0 3.6413 0.9113 -1.1883 C 0 0 0 0 0 0 2.2398 0.8580 -0.9881 C 0 0 0 0 0 0 1.7300 0.1857 0.1452 C 0 0 0 0 0 0 2.6147 -0.4232 1.0670 C 0 0 0 0 0 0 0.3173 0.1864 0.2716 N 0 0 0 0 0 0 -0.4954 -0.3990 1.1670 C 0 0 0 0 0 0 -0.1168 -1.0947 2.1065 O 0 0 0 0 0 0 -1.9976 -0.1707 0.9715 C 0 0 0 0 0 0 -2.2181 0.7442 -0.0975 O 0 0 0 0 0 0 -3.4672 1.0806 -0.4366 C 0 0 0 0 0 0 -4.4832 0.6493 0.1069 O 0 0 0 0 0 0 -3.5042 2.0325 -1.5420 C 0 0 0 0 0 0 -4.5740 2.6137 -2.1750 C 0 0 0 0 0 0 -4.0443 3.4679 -3.1838 C 0 0 0 0 0 0 -2.6928 3.3324 -3.0775 C 0 0 0 0 0 0 -2.3315 2.4707 -2.0953 O 0 0 0 0 0 0 -1.3442 4.2910 -4.2335 Br 0 0 0 0 0 0 1.3164 1.4288 -1.8428 O 0 0 0 0 0 0 1.7951 2.0945 -3.0022 C 0 0 0 0 0 0 4.5538 -0.9523 2.8626 H 0 0 0 0 0 0 5.0768 -2.0751 1.6013 H 0 0 0 0 0 0 5.9279 -0.5425 1.8361 H 0 0 0 0 0 0 5.5836 0.3510 -0.4387 H 0 0 0 0 0 0 4.0722 1.4142 -2.0399 H 0 0 0 0 0 0 2.2477 -0.9390 1.9407 H 0 0 0 0 0 0 -0.1569 0.7151 -0.4487 H 0 0 0 0 0 0 -2.4746 -1.1296 0.7613 H 0 0 0 0 0 0 -2.4198 0.2168 1.9005 H 0 0 0 0 0 0 -5.6122 2.4380 -1.9312 H 0 0 0 0 0 0 -4.5729 4.0939 -3.8875 H 0 0 0 0 0 0 0.9483 2.4638 -3.5795 H 0 0 0 0 0 0 2.4159 2.9526 -2.7412 H 0 0 0 0 0 0 2.3605 1.4198 -3.6463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03453781 > -15.47 > 9.80001e-05 > 1 > ZINC03453781-1042 $$$$ ZINC03453783 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.9546 0.5708 -0.4604 C 0 0 0 0 0 0 -1.7027 1.4342 -0.4359 C 0 0 0 0 0 0 -1.7634 2.7437 -0.9544 C 0 0 0 0 0 0 -0.6214 3.5633 -0.9461 C 0 0 0 0 0 0 0.5920 3.0722 -0.4332 C 0 0 0 0 0 0 0.6748 1.7626 0.0834 C 0 0 0 0 0 0 -0.4884 0.9462 0.1088 C 0 0 0 0 0 0 -0.4722 -0.3858 0.5909 N 0 0 0 0 0 0 -0.2291 -0.7928 1.8480 C 0 0 0 0 0 0 0.2370 -0.0759 2.7305 O 0 0 0 0 0 0 -0.5411 -2.2592 2.1493 C 0 0 0 0 0 0 -1.5686 -2.7001 1.2700 O 0 0 0 0 0 0 -2.0579 -3.9388 1.3755 C 0 0 0 0 0 0 -1.6697 -4.7842 2.1799 O 0 0 0 0 0 0 -3.1226 -4.1860 0.4094 C 0 0 0 0 0 0 -3.8791 -5.3084 0.1838 C 0 0 0 0 0 0 -4.7770 -4.9957 -0.8771 C 0 0 0 0 0 0 -4.4878 -3.7056 -1.2062 C 0 0 0 0 0 0 -3.4914 -3.1863 -0.4494 O 0 0 0 0 0 0 -5.4118 -2.6422 -2.6509 Br 0 0 0 0 0 0 2.0253 1.2689 0.5754 C 0 0 0 0 0 0 -3.2049 0.2316 0.5453 H 0 0 0 0 0 0 -3.8120 1.1221 -0.8472 H 0 0 0 0 0 0 -2.8065 -0.3032 -1.0951 H 0 0 0 0 0 0 -2.6873 3.1290 -1.3607 H 0 0 0 0 0 0 -0.6736 4.5674 -1.3416 H 0 0 0 0 0 0 1.4661 3.7069 -0.4457 H 0 0 0 0 0 0 -0.9550 -1.0684 0.0272 H 0 0 0 0 0 0 0.3645 -2.8533 2.0163 H 0 0 0 0 0 0 -0.8569 -2.3531 3.1902 H 0 0 0 0 0 0 -3.7896 -6.2393 0.7258 H 0 0 0 0 0 0 -5.5287 -5.6217 -1.3352 H 0 0 0 0 0 0 2.1679 0.2118 0.3535 H 0 0 0 0 0 0 2.8389 1.8156 0.0989 H 0 0 0 0 0 0 2.1092 1.4133 1.6526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03453783 > -13.3173 > 7.50329e-05 > 1 > ZINC03453783-1043 $$$$ ZINC03455235 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.7262 -1.1117 0.7250 C 0 0 0 0 0 0 1.4624 -0.4565 0.2062 C 0 0 0 0 0 0 1.5434 0.6189 -0.7006 C 0 0 0 0 0 0 0.3710 1.2326 -1.1834 C 0 0 0 0 0 0 -0.9013 0.7735 -0.7627 C 0 0 0 0 0 0 -0.9740 -0.3002 0.1503 C 0 0 0 0 0 0 0.1987 -0.9122 0.6318 C 0 0 0 0 0 0 -2.7743 -0.9725 0.7787 Br 0 0 0 0 0 0 -2.1389 1.3285 -1.1886 N 0 0 0 0 0 0 -2.4075 2.2780 -2.1016 C 0 0 0 0 0 0 -1.5569 2.8656 -2.7651 O 0 0 0 0 0 0 -3.8834 2.6288 -2.3128 C 0 0 0 0 0 0 -4.7001 1.8446 -1.4509 O 0 0 0 0 0 0 -6.0306 2.0008 -1.4772 C 0 0 0 0 0 0 -6.6283 2.7907 -2.2082 O 0 0 0 0 0 0 -6.7116 1.1215 -0.5316 C 0 0 0 0 0 0 -8.0432 0.9735 -0.2548 C 0 0 0 0 0 0 -8.1410 -0.0258 0.7535 C 0 0 0 0 0 0 -6.8611 -0.4204 1.0242 C 0 0 0 0 0 0 -5.9815 0.2709 0.2488 O 0 0 0 0 0 0 -6.2639 -1.4147 1.9586 C 0 0 0 0 0 0 3.5116 -1.0941 -0.0314 H 0 0 0 0 0 0 3.0888 -0.5849 1.6081 H 0 0 0 0 0 0 2.5457 -2.1525 0.9959 H 0 0 0 0 0 0 2.5061 0.9823 -1.0317 H 0 0 0 0 0 0 0.4805 2.0552 -1.8730 H 0 0 0 0 0 0 0.1182 -1.7322 1.3299 H 0 0 0 0 0 0 -2.9626 0.9339 -0.7505 H 0 0 0 0 0 0 -4.0249 3.6925 -2.1126 H 0 0 0 0 0 0 -4.1430 2.4472 -3.3573 H 0 0 0 0 0 0 -8.8442 1.5235 -0.7276 H 0 0 0 0 0 0 -9.0367 -0.4082 1.2216 H 0 0 0 0 0 0 -5.5334 -0.9386 2.6128 H 0 0 0 0 0 0 -7.0294 -1.8750 2.5829 H 0 0 0 0 0 0 -5.7556 -2.2050 1.4060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03455235 > -12.5391 > 0.000102937 > 1 > ZINC03455235-1044 $$$$ ZINC03455248 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3493 -0.3067 2.7886 C 0 0 0 0 0 0 2.3440 -0.5540 1.7179 C 0 0 0 0 0 0 1.0418 -0.1797 1.5415 C 0 0 0 0 0 0 0.6328 -0.7395 0.2989 C 0 0 0 0 0 0 1.7112 -1.4179 -0.1993 C 0 0 0 0 0 0 2.7634 -1.3113 0.6669 O 0 0 0 0 0 0 1.8646 -2.1754 -1.4384 C 0 0 0 0 0 0 0.9590 -2.3044 -2.2622 O 0 0 0 0 0 0 3.0889 -2.7012 -1.5632 O 0 0 0 0 0 0 3.4171 -3.4618 -2.7206 C 0 0 0 0 0 0 4.8585 -3.9701 -2.6198 C 0 0 0 0 0 0 5.3463 -4.5752 -3.5711 O 0 0 0 0 0 0 5.5020 -3.7201 -1.4669 N 0 0 0 0 0 0 6.8126 -4.0587 -1.0379 C 0 0 0 0 0 0 7.8062 -4.6201 -1.8764 C 0 0 0 0 0 0 9.0815 -4.9153 -1.3612 C 0 0 0 0 0 0 9.3733 -4.6502 -0.0119 C 0 0 0 0 0 0 8.3921 -4.0874 0.8257 C 0 0 0 0 0 0 7.1034 -3.7863 0.3185 C 0 0 0 0 0 0 6.0897 -3.2324 1.0750 O 0 0 0 0 0 0 6.3257 -3.0091 2.4572 C 0 0 0 0 0 0 10.2913 -5.5990 -2.3825 Cl 0 0 0 0 0 0 3.3500 -1.1227 3.5109 H 0 0 0 0 0 0 4.3517 -0.2232 2.3682 H 0 0 0 0 0 0 3.1296 0.6184 3.3216 H 0 0 0 0 0 0 0.4555 0.4233 2.2200 H 0 0 0 0 0 0 -0.3314 -0.6599 -0.1825 H 0 0 0 0 0 0 2.7482 -4.3184 -2.8211 H 0 0 0 0 0 0 3.3181 -2.8517 -3.6203 H 0 0 0 0 0 0 4.9472 -3.2348 -0.7728 H 0 0 0 0 0 0 7.6205 -4.8305 -2.9181 H 0 0 0 0 0 0 10.3543 -4.8777 0.3786 H 0 0 0 0 0 0 8.6560 -3.8952 1.8539 H 0 0 0 0 0 0 6.5757 -3.9359 2.9754 H 0 0 0 0 0 0 7.1220 -2.2801 2.6125 H 0 0 0 0 0 0 5.4207 -2.6116 2.9160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03455248 > -13.3776 > 5.44e-05 > 1 > ZINC03455248-1045 $$$$ ZINC03463934 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.5252 2.4948 -2.2163 C 0 0 0 0 0 0 1.3633 1.6591 -1.3119 C 0 0 0 0 0 0 2.5661 1.8462 -0.6931 C 0 0 0 0 0 0 2.8339 0.6588 0.0494 C 0 0 0 0 0 0 1.7627 -0.1705 -0.1746 C 0 0 0 0 0 0 0.8651 0.4332 -1.0037 O 0 0 0 0 0 0 1.3853 -1.5430 0.2797 C 0 0 0 0 0 0 3.9872 0.3025 0.9069 C 0 0 0 0 0 0 4.0802 -0.7603 1.5201 O 0 0 0 0 0 0 4.9116 1.2732 0.9265 O 0 0 0 0 0 0 6.0872 1.1001 1.7150 C 0 0 0 0 0 0 7.0161 2.3050 1.5496 C 0 0 0 0 0 0 8.0150 2.3814 2.2606 O 0 0 0 0 0 0 6.6562 3.2000 0.6115 N 0 0 0 0 0 0 7.2794 4.4037 0.2087 C 0 0 0 0 0 0 6.6178 5.1049 -0.8219 C 0 0 0 0 0 0 7.1588 6.3160 -1.2938 C 0 0 0 0 0 0 8.3478 6.7965 -0.7240 C 0 0 0 0 0 0 8.9437 6.0381 0.2976 C 0 0 0 0 0 0 8.4224 4.8788 0.7466 N 0 0 0 0 0 0 9.0527 8.2752 -1.2655 Cl 0 0 0 0 0 0 -0.4596 2.6641 -1.7807 H 0 0 0 0 0 0 0.9881 3.4651 -2.3949 H 0 0 0 0 0 0 0.3882 2.0017 -3.1787 H 0 0 0 0 0 0 3.1794 2.7313 -0.7620 H 0 0 0 0 0 0 0.4285 -1.8497 -0.1431 H 0 0 0 0 0 0 2.1369 -2.2713 -0.0251 H 0 0 0 0 0 0 1.3008 -1.5807 1.3658 H 0 0 0 0 0 0 5.8270 0.9950 2.7700 H 0 0 0 0 0 0 6.6260 0.2000 1.4130 H 0 0 0 0 0 0 5.8010 2.9574 0.1390 H 0 0 0 0 0 0 5.7035 4.7327 -1.2591 H 0 0 0 0 0 0 6.6684 6.8680 -2.0819 H 0 0 0 0 0 0 9.8593 6.3672 0.7665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 M END > ZINC03463934 > -43.6628 > 7.85596e-05 > 1 > ZINC03463934-1046 $$$$ ZINC03463939 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2680 2.2727 -2.1099 C 0 0 0 0 0 0 1.1775 1.4966 -1.2218 C 0 0 0 0 0 0 2.4466 1.6976 -0.7606 C 0 0 0 0 0 0 2.7657 0.5790 0.0633 C 0 0 0 0 0 0 1.6557 -0.2289 0.0406 C 0 0 0 0 0 0 0.6851 0.3254 -0.7397 O 0 0 0 0 0 0 1.2981 -1.5376 0.6664 C 0 0 0 0 0 0 3.9995 0.2668 0.8198 C 0 0 0 0 0 0 4.1520 -0.7584 1.4838 O 0 0 0 0 0 0 4.9201 1.2332 0.6963 O 0 0 0 0 0 0 6.1748 1.0868 1.3559 C 0 0 0 0 0 0 7.0483 2.3203 1.1071 C 0 0 0 0 0 0 8.2283 2.2994 1.4449 O 0 0 0 0 0 0 6.4560 3.3734 0.5203 N 0 0 0 0 0 0 7.0006 4.6365 0.1469 C 0 0 0 0 0 0 8.2512 5.1233 0.5937 C 0 0 0 0 0 0 8.6761 6.3906 0.1632 C 0 0 0 0 0 0 7.8428 7.1271 -0.6916 C 0 0 0 0 0 0 6.6484 6.6786 -1.1152 N 0 0 0 0 0 0 6.2377 5.4651 -0.7055 C 0 0 0 0 0 0 4.6942 4.9201 -1.2620 Cl 0 0 0 0 0 0 -0.6546 2.5273 -1.5884 H 0 0 0 0 0 0 0.7389 3.1995 -2.4378 H 0 0 0 0 0 0 0.0075 1.6930 -2.9953 H 0 0 0 0 0 0 3.0725 2.5463 -0.9894 H 0 0 0 0 0 0 0.2881 -1.8432 0.3924 H 0 0 0 0 0 0 1.9855 -2.3199 0.3447 H 0 0 0 0 0 0 1.3468 -1.4721 1.7533 H 0 0 0 0 0 0 6.0341 0.9699 2.4320 H 0 0 0 0 0 0 6.6978 0.2018 0.9889 H 0 0 0 0 0 0 5.4943 3.2079 0.2518 H 0 0 0 0 0 0 8.8898 4.5674 1.2616 H 0 0 0 0 0 0 9.6261 6.7919 0.4848 H 0 0 0 0 0 0 8.1409 8.1049 -1.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC03463939 > -56.0364 > 8.50935e-05 > 1 > ZINC03463939-1047 $$$$ ZINC03464407 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.6173 -3.0631 -0.1556 C 0 0 0 0 0 0 -0.4753 -1.5963 0.0606 C 0 0 0 0 0 0 -0.9316 -0.4937 -0.6029 C 0 0 0 0 0 0 -0.4512 0.6417 0.1114 C 0 0 0 0 0 0 0.2700 0.1419 1.1672 C 0 0 0 0 0 0 0.2589 -1.2208 1.1412 O 0 0 0 0 0 0 1.0364 0.7492 2.2967 C 0 0 0 0 0 0 -0.6412 2.0844 -0.1540 C 0 0 0 0 0 0 -0.1877 2.9784 0.5661 O 0 0 0 0 0 0 -1.3794 2.3042 -1.2613 O 0 0 0 0 0 0 -1.6801 3.6262 -1.7135 C 0 0 1 0 0 0 -0.7996 4.2656 -1.6186 H 0 0 0 0 0 0 -2.0231 3.5371 -3.2105 C 0 0 0 0 0 0 -2.8221 4.2448 -0.8782 C 0 0 0 0 0 0 -3.9558 4.3122 -1.3512 O 0 0 0 0 0 0 -2.4785 4.6581 0.3536 N 0 0 0 0 0 0 -3.2566 5.3082 1.3361 C 0 0 0 0 0 0 -2.7371 5.2534 2.6463 C 0 0 0 0 0 0 -3.4324 5.8860 3.6938 C 0 0 0 0 0 0 -4.6251 6.5664 3.4027 C 0 0 0 0 0 0 -5.0667 6.5838 2.0688 C 0 0 0 0 0 0 -4.3958 5.9809 1.0669 N 0 0 0 0 0 0 -5.5169 7.3596 4.6485 Cl 0 0 0 0 0 0 0.3585 -3.5279 -0.2961 H 0 0 0 0 0 0 -1.0963 -3.5341 0.7027 H 0 0 0 0 0 0 -1.2223 -3.2714 -1.0378 H 0 0 0 0 0 0 -1.5408 -0.4956 -1.4952 H 0 0 0 0 0 0 0.3827 1.3514 2.9274 H 0 0 0 0 0 0 1.4918 -0.0195 2.9216 H 0 0 0 0 0 0 1.8326 1.3923 1.9219 H 0 0 0 0 0 0 -2.2818 4.5169 -3.6136 H 0 0 0 0 0 0 -1.1800 3.1530 -3.7842 H 0 0 0 0 0 0 -2.8730 2.8752 -3.3825 H 0 0 0 0 0 0 -1.5386 4.4074 0.6302 H 0 0 0 0 0 0 -1.8200 4.7247 2.8630 H 0 0 0 0 0 0 -3.0559 5.8497 4.7053 H 0 0 0 0 0 0 -5.9763 7.0985 1.7962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 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 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC03464407 > 11_S_10_14_13_12 > -46.4558 > 0.000122429 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03464407-1048 $$$$ ZINC03464456 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2188 2.6423 -1.7576 C 0 0 0 0 0 0 1.1644 1.7334 -1.0517 C 0 0 0 0 0 0 2.4454 1.8664 -0.5976 C 0 0 0 0 0 0 2.7992 0.6216 0.0008 C 0 0 0 0 0 0 1.6958 -0.1842 -0.1348 C 0 0 0 0 0 0 0.6978 0.4876 -0.7754 O 0 0 0 0 0 0 1.3680 -1.5887 0.2556 C 0 0 0 0 0 0 4.0577 0.1942 0.6533 C 0 0 0 0 0 0 4.2267 -0.9198 1.1483 O 0 0 0 0 0 0 4.9822 1.1644 0.6358 O 0 0 0 0 0 0 6.2561 0.9237 1.2289 C 0 0 0 0 0 0 7.1534 2.1549 1.0718 C 0 0 0 0 0 0 8.2916 2.1260 1.5326 O 0 0 0 0 0 0 6.6240 3.2023 0.4134 N 0 0 0 0 0 0 7.1869 4.4684 0.0979 C 0 0 0 0 0 0 6.5110 5.2511 -0.8635 C 0 0 0 0 0 0 6.9987 6.5231 -1.2210 C 0 0 0 0 0 0 8.1636 7.0272 -0.6153 C 0 0 0 0 0 0 8.8393 6.2602 0.3505 C 0 0 0 0 0 0 8.3544 4.9876 0.7103 C 0 0 0 0 0 0 8.8595 8.8513 -1.1282 Br 0 0 0 0 0 0 -0.6897 2.7826 -1.1718 H 0 0 0 0 0 0 0.6677 3.6209 -1.9264 H 0 0 0 0 0 0 -0.0641 2.2273 -2.7250 H 0 0 0 0 0 0 3.0559 2.7522 -0.6829 H 0 0 0 0 0 0 0.3558 -1.8567 -0.0474 H 0 0 0 0 0 0 2.0570 -2.2909 -0.2138 H 0 0 0 0 0 0 1.4409 -1.7163 1.3357 H 0 0 0 0 0 0 6.1476 0.6996 2.2916 H 0 0 0 0 0 0 6.7457 0.0704 0.7557 H 0 0 0 0 0 0 5.6935 3.0210 0.0674 H 0 0 0 0 0 0 5.6152 4.8827 -1.3417 H 0 0 0 0 0 0 6.4818 7.1167 -1.9605 H 0 0 0 0 0 0 9.7310 6.6510 0.8180 H 0 0 0 0 0 0 8.8950 4.4348 1.4636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03464456 > -16.343 > 0.000114007 > 1 > ZINC03464456-1049 $$$$ ZINC03469392 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.0943 3.8852 -1.5542 C 0 0 0 0 0 0 -2.2301 3.2348 -1.0339 C 0 0 0 0 0 0 -2.1444 2.4610 0.1416 C 0 0 0 0 0 0 -0.8912 2.3471 0.7950 C 0 0 0 0 0 0 0.2448 2.9972 0.2753 C 0 0 0 0 0 0 0.1452 3.7662 -0.8984 C 0 0 0 0 0 0 2.0217 2.8248 1.2180 Br 0 0 0 0 0 0 -3.3052 1.8610 0.5778 O 0 0 0 0 0 0 -3.2506 1.0727 1.7674 C 0 0 0 0 0 0 -4.6373 0.5017 2.0765 C 0 0 0 0 0 0 -4.8154 -0.2075 3.0669 O 0 0 0 0 0 0 -5.6302 0.8049 1.2332 N 0 0 0 0 0 0 -6.9217 0.3311 1.4435 N 0 0 0 0 0 0 -7.9965 0.6528 0.6289 C 0 0 0 0 0 0 -7.9060 1.4389 -0.4617 C 0 0 0 0 0 0 -9.0684 1.8249 -1.3540 C 0 0 0 0 0 0 -10.1517 2.6241 -0.6114 C 0 0 0 0 0 0 -11.0597 1.7616 0.2810 C 0 0 0 0 0 0 -10.3501 1.1114 1.4810 C 0 0 0 0 0 0 -9.3126 0.0474 1.0871 C 0 0 0 0 0 0 -1.1742 4.4751 -2.4558 H 0 0 0 0 0 0 -3.1786 3.3307 -1.5427 H 0 0 0 0 0 0 -0.7678 1.7684 1.6971 H 0 0 0 0 0 0 1.0208 4.2622 -1.2915 H 0 0 0 0 0 0 -2.5539 0.2417 1.6482 H 0 0 0 0 0 0 -2.9291 1.6772 2.6167 H 0 0 0 0 0 0 -5.4769 1.3891 0.4243 H 0 0 0 0 0 0 -7.0369 -0.2459 2.2708 H 0 0 0 0 0 0 -6.9559 1.8574 -0.7559 H 0 0 0 0 0 0 -8.6705 2.4284 -2.1704 H 0 0 0 0 0 0 -9.4906 0.9301 -1.8130 H 0 0 0 0 0 0 -9.6963 3.4245 -0.0265 H 0 0 0 0 0 0 -10.7806 3.1187 -1.3528 H 0 0 0 0 0 0 -11.8657 2.3914 0.6598 H 0 0 0 0 0 0 -11.5453 0.9925 -0.3211 H 0 0 0 0 0 0 -9.8887 1.8736 2.1107 H 0 0 0 0 0 0 -11.1100 0.6338 2.1007 H 0 0 0 0 0 0 -9.7063 -0.5992 0.3017 H 0 0 0 0 0 0 -9.1374 -0.6035 1.9451 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 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03469392 > 8.5801 > 0.00011321 > 1 > ZINC03469392-1050 $$$$ ZINC03470421 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.4897 1.5777 2.6388 C 0 0 0 0 0 0 0.8387 1.4957 1.1668 C 0 0 0 0 0 0 0.2379 0.5160 0.3526 C 0 0 0 0 0 0 0.5592 0.4424 -1.0171 C 0 0 0 0 0 0 1.4807 1.3525 -1.5745 C 0 0 0 0 0 0 2.0924 2.3394 -0.7640 C 0 0 0 0 0 0 1.7596 2.4035 0.6062 C 0 0 0 0 0 0 3.0248 3.3004 -1.2412 N 0 0 0 0 0 0 3.6233 3.4274 -2.4402 C 0 0 0 0 0 0 3.4502 2.6748 -3.3955 O 0 0 0 0 0 0 4.5913 4.6050 -2.5934 C 0 0 0 0 0 0 4.6980 5.3106 -1.3609 O 0 0 0 0 0 0 5.4986 6.3790 -1.2732 C 0 0 0 0 0 0 6.1772 6.8278 -2.1956 O 0 0 0 0 0 0 5.4819 6.9698 0.0608 C 0 0 0 0 0 0 6.1519 8.0586 0.5591 C 0 0 0 0 0 0 5.7680 8.1918 1.9243 C 0 0 0 0 0 0 4.8944 7.1688 2.1393 C 0 0 0 0 0 0 4.6984 6.4101 1.0333 O 0 0 0 0 0 0 3.9704 6.7856 3.8920 Br 0 0 0 0 0 0 -0.0904 -0.6080 -1.8945 C 0 0 0 0 0 0 0.2369 0.5934 3.0342 H 0 0 0 0 0 0 1.3276 1.9664 3.2183 H 0 0 0 0 0 0 -0.3658 2.2372 2.7862 H 0 0 0 0 0 0 -0.4723 -0.1787 0.7782 H 0 0 0 0 0 0 1.6979 1.2759 -2.6286 H 0 0 0 0 0 0 2.2116 3.1532 1.2396 H 0 0 0 0 0 0 3.3152 4.0017 -0.5759 H 0 0 0 0 0 0 5.5660 4.2232 -2.9028 H 0 0 0 0 0 0 4.2237 5.2634 -3.3826 H 0 0 0 0 0 0 6.8360 8.6795 -0.0021 H 0 0 0 0 0 0 6.0837 8.9289 2.6481 H 0 0 0 0 0 0 -0.9887 -0.2040 -2.3617 H 0 0 0 0 0 0 0.5912 -0.9304 -2.6823 H 0 0 0 0 0 0 -0.3699 -1.4865 -1.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03470421 > -9.16847 > 7.24869e-05 > 1 > ZINC03470421-1051 $$$$ ZINC03470450 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2331 0.9568 -0.3887 C 0 0 0 0 0 0 0.0065 1.5392 0.2983 C 0 0 0 0 0 0 -0.2860 1.9752 1.7207 C 0 0 0 0 0 0 -0.7321 3.2852 1.9840 C 0 0 0 0 0 0 -1.0069 3.6870 3.3051 C 0 0 0 0 0 0 -0.8382 2.7884 4.3804 C 0 0 0 0 0 0 -0.3972 1.4702 4.1096 C 0 0 0 0 0 0 -0.1227 1.0697 2.7878 C 0 0 0 0 0 0 -1.1469 3.2763 5.6793 N 0 0 0 0 0 0 -0.9603 2.7233 6.8924 C 0 0 0 0 0 0 -0.4513 1.6232 7.0910 O 0 0 0 0 0 0 -1.4202 3.5525 8.0957 C 0 0 0 0 0 0 -1.9167 4.8135 7.6577 O 0 0 0 0 0 0 -2.3700 5.6966 8.5553 C 0 0 0 0 0 0 -2.3998 5.5120 9.7710 O 0 0 0 0 0 0 -2.8362 6.9287 7.9282 C 0 0 0 0 0 0 -3.3662 8.0644 8.4869 C 0 0 0 0 0 0 -3.6502 8.9591 7.4156 C 0 0 0 0 0 0 -3.2670 8.2880 6.2937 C 0 0 0 0 0 0 -2.7703 7.0567 6.5673 O 0 0 0 0 0 0 -3.4046 9.0063 4.4129 Br 0 0 0 0 0 0 -1.6061 0.0843 0.1486 H 0 0 0 0 0 0 -2.0387 1.6903 -0.4336 H 0 0 0 0 0 0 -1.0052 0.6482 -1.4090 H 0 0 0 0 0 0 0.8094 0.8008 0.3059 H 0 0 0 0 0 0 0.3817 2.3914 -0.2699 H 0 0 0 0 0 0 -0.8674 3.9863 1.1731 H 0 0 0 0 0 0 -1.3480 4.6969 3.4814 H 0 0 0 0 0 0 -0.2648 0.7415 4.8943 H 0 0 0 0 0 0 0.2113 0.0599 2.5983 H 0 0 0 0 0 0 -1.5525 4.1998 5.7209 H 0 0 0 0 0 0 -2.1947 2.9991 8.6297 H 0 0 0 0 0 0 -0.5764 3.6872 8.7748 H 0 0 0 0 0 0 -3.5263 8.2222 9.5441 H 0 0 0 0 0 0 -4.0738 9.9519 7.4563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03470450 > -11.3852 > 0.000105428 > 1 > ZINC03470450-1052 $$$$ ZINC03470456 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.3310 -0.8246 -0.4168 C 0 0 0 0 0 0 4.0475 -0.2921 0.1864 C 0 0 0 0 0 0 4.0244 0.1547 1.5211 C 0 0 0 0 0 0 2.8295 0.6446 2.0777 C 0 0 0 0 0 0 1.6484 0.6924 1.3082 C 0 0 0 0 0 0 1.6627 0.2439 -0.0367 C 0 0 0 0 0 0 2.8706 -0.2496 -0.5877 C 0 0 0 0 0 0 0.4411 0.3136 -0.7600 N 0 0 0 0 0 0 0.1356 0.0111 -2.0352 C 0 0 0 0 0 0 0.9282 -0.4196 -2.8689 O 0 0 0 0 0 0 -1.3251 0.2359 -2.4417 C 0 0 0 0 0 0 -2.0491 0.7616 -1.3342 O 0 0 0 0 0 0 -3.3494 1.0437 -1.4473 C 0 0 0 0 0 0 -4.0210 0.8863 -2.4652 O 0 0 0 0 0 0 -3.8949 1.5705 -0.2010 C 0 0 0 0 0 0 -5.1651 1.9813 0.1161 C 0 0 0 0 0 0 -5.1357 2.4036 1.4766 C 0 0 0 0 0 0 -3.8455 2.2122 1.8704 C 0 0 0 0 0 0 -3.0687 1.7098 0.8812 O 0 0 0 0 0 0 -3.1193 2.6152 3.7095 Br 0 0 0 0 0 0 0.3747 1.2288 1.9447 C 0 0 0 0 0 0 5.3667 -1.9104 -0.3258 H 0 0 0 0 0 0 5.3975 -0.5663 -1.4743 H 0 0 0 0 0 0 6.2040 -0.4078 0.0860 H 0 0 0 0 0 0 4.9209 0.1229 2.1235 H 0 0 0 0 0 0 2.8271 0.9840 3.1033 H 0 0 0 0 0 0 2.9206 -0.6046 -1.6053 H 0 0 0 0 0 0 -0.3495 0.6607 -0.2384 H 0 0 0 0 0 0 -1.3575 0.9270 -3.2858 H 0 0 0 0 0 0 -1.7544 -0.7133 -2.7669 H 0 0 0 0 0 0 -6.0090 1.9745 -0.5594 H 0 0 0 0 0 0 -5.9409 2.7920 2.0829 H 0 0 0 0 0 0 -0.4042 0.4658 1.9489 H 0 0 0 0 0 0 0.5430 1.5345 2.9777 H 0 0 0 0 0 0 0.0084 2.0987 1.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03470456 > -13.4965 > 9.61238e-05 > 1 > ZINC03470456-1053 $$$$ ZINC03470459 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3993 -0.2159 -0.7715 C 0 0 0 0 0 0 2.0249 0.2283 -0.3158 C 0 0 0 0 0 0 1.8497 0.7862 0.9646 C 0 0 0 0 0 0 0.5727 1.1966 1.3900 C 0 0 0 0 0 0 -0.5489 1.0526 0.5381 C 0 0 0 0 0 0 -0.3699 0.4879 -0.7501 C 0 0 0 0 0 0 0.9140 0.0793 -1.1680 C 0 0 0 0 0 0 -1.5451 0.3112 -1.7003 C 0 0 0 0 0 0 -1.8659 1.4445 0.9014 N 0 0 0 0 0 0 -2.3570 2.0048 2.0220 C 0 0 0 0 0 0 -1.6943 2.3001 3.0131 O 0 0 0 0 0 0 -3.8647 2.2807 2.0236 C 0 0 0 0 0 0 -4.4231 1.8660 0.7812 O 0 0 0 0 0 0 -5.7297 2.0069 0.5450 C 0 0 0 0 0 0 -6.5434 2.4839 1.3340 O 0 0 0 0 0 0 -6.0909 1.5209 -0.7823 C 0 0 0 0 0 0 -7.3055 1.4784 -1.4191 C 0 0 0 0 0 0 -7.0795 0.9031 -2.7029 C 0 0 0 0 0 0 -5.7421 0.6447 -2.7357 C 0 0 0 0 0 0 -5.1144 1.0058 -1.5912 O 0 0 0 0 0 0 -4.7555 -0.1821 -4.2896 Br 0 0 0 0 0 0 3.5121 -0.0882 -1.8485 H 0 0 0 0 0 0 4.1802 0.3661 -0.2811 H 0 0 0 0 0 0 3.5529 -1.2682 -0.5315 H 0 0 0 0 0 0 2.6926 0.9032 1.6300 H 0 0 0 0 0 0 0.4858 1.6189 2.3789 H 0 0 0 0 0 0 1.0503 -0.3525 -2.1491 H 0 0 0 0 0 0 -2.0047 1.2737 -1.9271 H 0 0 0 0 0 0 -1.2315 -0.1352 -2.6443 H 0 0 0 0 0 0 -2.3002 -0.3416 -1.2613 H 0 0 0 0 0 0 -2.5733 1.2809 0.2011 H 0 0 0 0 0 0 -4.3249 1.7397 2.8523 H 0 0 0 0 0 0 -4.0314 3.3473 2.1838 H 0 0 0 0 0 0 -8.2406 1.8235 -1.0010 H 0 0 0 0 0 0 -7.7908 0.7054 -3.4914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03470459 > -15.0936 > 7.53629e-05 > 1 > ZINC03470459-1054 $$$$ ZINC03470772 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.0200 1.4050 2.0985 C 0 0 0 0 0 0 3.6501 0.9574 0.6943 C 0 0 0 0 0 0 4.6733 0.4683 -0.1429 C 0 0 0 0 0 0 4.3784 0.0269 -1.4428 C 0 0 0 0 0 0 3.0568 0.0693 -1.9166 C 0 0 0 0 0 0 2.0163 0.5686 -1.0979 C 0 0 0 0 0 0 2.3136 1.0169 0.2174 C 0 0 0 0 0 0 1.1948 1.5544 1.1063 C 0 0 0 0 0 0 0.6600 0.5913 -1.5270 N 0 0 0 0 0 0 0.1410 0.5947 -2.7683 C 0 0 0 0 0 0 0.8043 0.5717 -3.8021 O 0 0 0 0 0 0 -1.3865 0.6413 -2.8697 C 0 0 0 0 0 0 -1.9630 0.8667 -1.5836 O 0 0 0 0 0 0 -3.2969 0.9555 -1.4648 C 0 0 0 0 0 0 -4.0729 0.8477 -2.4131 O 0 0 0 0 0 0 -3.7423 1.1984 -0.0673 C 0 0 0 0 0 0 -5.1149 1.3290 0.2230 C 0 0 0 0 0 0 -5.5139 1.5596 1.5520 C 0 0 0 0 0 0 -4.5301 1.6527 2.5503 C 0 0 0 0 0 0 -3.2159 1.5291 2.2840 N 0 0 0 0 0 0 -2.8388 1.3079 1.0097 C 0 0 0 0 0 0 -5.0177 1.9358 4.1788 Cl 0 0 0 0 0 0 3.8902 2.4826 2.2020 H 0 0 0 0 0 0 3.3986 0.9022 2.8399 H 0 0 0 0 0 0 5.0596 1.1724 2.3303 H 0 0 0 0 0 0 5.6942 0.4232 0.2087 H 0 0 0 0 0 0 5.1654 -0.3531 -2.0776 H 0 0 0 0 0 0 2.8641 -0.2987 -2.9130 H 0 0 0 0 0 0 0.6132 0.7287 1.5165 H 0 0 0 0 0 0 1.5613 2.1506 1.9398 H 0 0 0 0 0 0 0.5275 2.2066 0.5428 H 0 0 0 0 0 0 -0.0291 0.6829 -0.7984 H 0 0 0 0 0 0 -1.6685 1.4381 -3.5606 H 0 0 0 0 0 0 -1.7389 -0.3032 -3.2880 H 0 0 0 0 0 0 -5.8587 1.2549 -0.5579 H 0 0 0 0 0 0 -6.5583 1.6643 1.8059 H 0 0 0 0 0 0 -1.7732 1.2168 0.8628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 M END > ZINC03470772 > -45.85 > 6.86638e-05 > 1 > ZINC03470772-1055 $$$$ ZINC03473160 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.2267 -2.5803 0.9159 C 0 0 0 0 0 0 -6.3000 -1.3123 0.0542 C 0 0 1 0 0 0 -7.2907 -0.8813 0.1985 H 0 0 0 0 0 0 -5.2865 -0.2690 0.5508 C 0 0 0 0 0 0 -5.5369 0.3703 1.5696 O 0 0 0 0 0 0 -4.1738 -0.1179 -0.1836 N 0 0 0 0 0 0 -3.1069 0.8067 -0.0460 C 0 0 0 0 0 0 -2.7965 1.4760 1.1615 C 0 0 0 0 0 0 -1.7115 2.3782 1.2280 C 0 0 0 0 0 0 -0.9363 2.5957 0.0669 C 0 0 0 0 0 0 -1.2319 1.9223 -1.1335 C 0 0 0 0 0 0 -2.3185 1.0176 -1.1981 C 0 0 0 0 0 0 -2.6708 0.3164 -2.3333 O 0 0 0 0 0 0 -1.8869 0.4896 -3.5048 C 0 0 0 0 0 0 -1.3894 3.0789 2.4880 N 0 3 0 0 0 0 -2.0597 2.8273 3.4836 O 0 0 0 0 0 0 -0.4604 3.8807 2.4801 O 0 5 0 0 0 0 -6.1476 -1.7362 -1.7175 S 0 0 0 0 0 0 -6.2859 -0.2440 -2.6661 C 0 0 0 0 0 0 -7.0978 0.8230 -2.2241 C 0 0 0 0 0 0 -7.1840 2.0070 -2.9828 C 0 0 0 0 0 0 -6.4650 2.1270 -4.1879 C 0 0 0 0 0 0 -5.6622 1.0597 -4.6356 C 0 0 0 0 0 0 -5.5733 -0.1245 -3.8792 C 0 0 0 0 0 0 -4.7921 -1.1394 -4.3207 F 0 0 0 0 0 0 -6.3385 -2.3459 1.9756 H 0 0 0 0 0 0 -7.0190 -3.2795 0.6488 H 0 0 0 0 0 0 -5.2725 -3.0921 0.7870 H 0 0 0 0 0 0 -4.1468 -0.6725 -1.0303 H 0 0 0 0 0 0 -3.3789 1.3039 2.0542 H 0 0 0 0 0 0 -0.1019 3.2819 0.0967 H 0 0 0 0 0 0 -0.6069 2.1183 -1.9911 H 0 0 0 0 0 0 -2.2822 -0.1430 -4.2994 H 0 0 0 0 0 0 -1.9218 1.5210 -3.8578 H 0 0 0 0 0 0 -0.8493 0.1973 -3.3384 H 0 0 0 0 0 0 -7.6612 0.7478 -1.3071 H 0 0 0 0 0 0 -7.8038 2.8232 -2.6392 H 0 0 0 0 0 0 -6.5314 3.0350 -4.7702 H 0 0 0 0 0 0 -5.1109 1.1435 -5.5600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 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 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03473160 > 2_S_18_4_1_3 > 5.13525 > 0.0001774 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03473160-1056 $$$$ ZINC03474041 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 7.5316 11.4893 -0.3574 C 0 0 0 0 0 0 6.3325 10.8007 0.2613 C 0 0 0 0 0 0 5.9966 11.0353 1.6078 C 0 0 0 0 0 0 4.8839 10.3905 2.1768 C 0 0 0 0 0 0 4.0939 9.5117 1.4064 C 0 0 0 0 0 0 4.4170 9.2795 0.0457 C 0 0 0 0 0 0 5.5466 9.9251 -0.5142 C 0 0 0 0 0 0 3.6042 8.3704 -0.6870 N 0 0 0 0 0 0 3.4685 8.1981 -2.0146 C 0 0 0 0 0 0 4.0689 8.8452 -2.8690 O 0 0 0 0 0 0 2.4845 7.1145 -2.4642 C 0 0 0 0 0 0 1.6736 6.6948 -1.3674 O 0 0 0 0 0 0 0.7507 5.7390 -1.5579 C 0 0 0 0 0 0 0.5647 5.1785 -2.6370 O 0 0 0 0 0 0 -0.0211 5.4205 -0.3278 C 0 0 0 0 0 0 -1.0043 4.4115 -0.3533 C 0 0 0 0 0 0 -1.7215 4.1257 0.8226 C 0 0 0 0 0 0 -1.4354 4.8565 1.9875 C 0 0 0 0 0 0 -0.4989 5.8235 2.0225 N 0 0 0 0 0 0 0.1839 6.0950 0.8933 C 0 0 0 0 0 0 -2.3123 4.5061 3.4291 Cl 0 0 0 0 0 0 2.8992 8.8352 2.0578 C 0 0 0 0 0 0 8.0399 10.8250 -1.0570 H 0 0 0 0 0 0 7.2140 12.3802 -0.8997 H 0 0 0 0 0 0 8.2512 11.7888 0.4050 H 0 0 0 0 0 0 6.5906 11.7077 2.2103 H 0 0 0 0 0 0 4.6412 10.5779 3.2127 H 0 0 0 0 0 0 5.8346 9.7565 -1.5407 H 0 0 0 0 0 0 2.9834 7.7979 -0.1385 H 0 0 0 0 0 0 3.0518 6.2738 -2.8677 H 0 0 0 0 0 0 1.8622 7.5133 -3.2677 H 0 0 0 0 0 0 -1.2111 3.8584 -1.2587 H 0 0 0 0 0 0 -2.4807 3.3577 0.8348 H 0 0 0 0 0 0 0.9178 6.8812 0.9863 H 0 0 0 0 0 0 3.0291 7.7528 2.0648 H 0 0 0 0 0 0 2.7724 9.1603 3.0909 H 0 0 0 0 0 0 1.9824 9.0793 1.5206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03474041 > -45.8093 > 0.000130528 > 1 > ZINC03474041-1057 $$$$ ZINC03474842 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 11.8944 -1.6741 1.8328 C 0 0 0 0 0 0 10.9427 -0.9513 0.8971 C 0 0 0 0 0 0 9.6201 -0.6894 1.3088 C 0 0 0 0 0 0 8.7201 -0.0162 0.4480 C 0 0 0 0 0 0 9.1452 0.3983 -0.8338 C 0 0 0 0 0 0 10.4754 0.1317 -1.2402 C 0 0 0 0 0 0 11.3680 -0.5375 -0.3829 C 0 0 0 0 0 0 12.9812 -0.8405 -0.9226 Cl 0 0 0 0 0 0 8.2154 1.0497 -1.6213 O 0 0 0 0 0 0 8.6111 1.4795 -2.9157 C 0 0 0 0 0 0 7.3733 0.2893 0.7776 N 0 0 0 0 0 0 6.6555 0.0471 1.8867 C 0 0 0 0 0 0 7.0843 -0.5283 2.8838 O 0 0 0 0 0 0 5.2072 0.5301 1.8850 C 0 0 0 0 0 0 4.6794 1.3704 0.3534 S 0 0 0 0 0 0 2.9897 1.7698 0.7299 C 0 0 0 0 0 0 2.3388 2.4034 -0.2307 N 0 0 0 0 0 0 1.0613 2.7200 0.0200 C 0 0 0 0 0 0 0.4484 2.3966 1.2358 C 0 0 0 0 0 0 1.2430 1.7258 2.1718 C 0 0 0 0 0 0 2.5210 1.4112 1.9160 N 0 0 0 0 0 0 12.2443 -2.6004 1.3762 H 0 0 0 0 0 0 12.7610 -1.0488 2.0494 H 0 0 0 0 0 0 11.4143 -1.9248 2.7791 H 0 0 0 0 0 0 9.3162 -1.0145 2.2913 H 0 0 0 0 0 0 10.8411 0.4305 -2.2096 H 0 0 0 0 0 0 7.7697 1.9714 -3.4036 H 0 0 0 0 0 0 9.4287 2.1998 -2.8645 H 0 0 0 0 0 0 8.9085 0.6375 -3.5423 H 0 0 0 0 0 0 6.8684 0.7747 0.0464 H 0 0 0 0 0 0 5.0732 1.2087 2.7277 H 0 0 0 0 0 0 4.5607 -0.3301 2.0600 H 0 0 0 0 0 0 0.5208 3.2379 -0.7585 H 0 0 0 0 0 0 -0.5810 2.6508 1.4399 H 0 0 0 0 0 0 0.8495 1.4386 3.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03474842 > -134.684 > 0.000121465 > 1 > ZINC03474842-1058 $$$$ ZINC03489388 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.1405 -6.0382 0.4114 C 0 0 0 0 0 0 5.6326 -6.1746 0.1038 C 0 0 0 0 0 0 6.4651 -5.0222 0.1220 C 0 0 0 0 0 0 7.8516 -5.1553 -0.1262 C 0 0 0 0 0 0 8.4155 -6.4169 -0.3726 C 0 0 0 0 0 0 7.5941 -7.5553 -0.3997 C 0 0 0 0 0 0 6.2033 -7.4502 -0.1815 C 0 0 0 0 0 0 5.3939 -8.6814 -0.2680 N 0 3 0 0 0 0 5.8500 -9.6974 0.2459 O 0 0 0 0 0 0 4.3298 -8.6409 -0.8773 O 0 5 0 0 0 0 5.8653 -3.7502 0.3395 N 0 0 0 0 0 0 6.3970 -2.6150 0.8243 C 0 0 0 0 0 0 7.5716 -2.4814 1.1580 O 0 0 0 0 0 0 5.4447 -1.4248 0.9660 C 0 0 0 0 0 0 3.6822 -1.8177 0.6853 S 0 0 0 0 0 0 2.7323 -0.3559 0.9851 C 0 0 0 0 0 0 1.3275 -0.4467 0.9482 C 0 0 0 0 0 0 0.5369 0.6937 1.1870 C 0 0 0 0 0 0 1.1455 1.9317 1.4654 C 0 0 0 0 0 0 2.5615 2.0324 1.4790 C 0 0 0 0 0 0 3.3475 0.8864 1.2510 C 0 0 0 0 0 0 3.1907 3.2327 1.7205 O 0 0 0 0 0 0 2.3508 4.3746 1.5891 C 0 0 0 0 0 0 1.0222 4.1214 2.3185 C 0 0 0 0 0 0 0.3477 3.0253 1.7105 O 0 0 0 0 0 0 3.5751 -5.9075 -0.5118 H 0 0 0 0 0 0 3.7563 -6.9194 0.9250 H 0 0 0 0 0 0 3.9216 -5.1993 1.0714 H 0 0 0 0 0 0 8.5053 -4.2953 -0.1382 H 0 0 0 0 0 0 9.4771 -6.5073 -0.5527 H 0 0 0 0 0 0 8.0301 -8.5230 -0.6041 H 0 0 0 0 0 0 4.8684 -3.6900 0.1864 H 0 0 0 0 0 0 5.7588 -0.6548 0.2611 H 0 0 0 0 0 0 5.5622 -1.0150 1.9696 H 0 0 0 0 0 0 0.8524 -1.3944 0.7406 H 0 0 0 0 0 0 -0.5402 0.6190 1.1656 H 0 0 0 0 0 0 4.4200 0.9895 1.2755 H 0 0 0 0 0 0 2.8603 5.2387 2.0158 H 0 0 0 0 0 0 2.1790 4.5891 0.5333 H 0 0 0 0 0 0 1.1935 3.9115 3.3753 H 0 0 0 0 0 0 0.3840 5.0034 2.2634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 29 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 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03489388 > 20.2734 > 0.000131843 > 1 > ZINC03489388-1059 $$$$ ZINC03499366 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.9972 14.1423 0.3768 C 0 0 0 0 0 0 3.1026 12.7585 -0.2306 C 0 0 0 0 0 0 3.5697 12.5961 -1.5484 C 0 0 0 0 0 0 3.6623 11.3089 -2.1072 C 0 0 0 0 0 0 3.2958 10.1733 -1.3548 C 0 0 0 0 0 0 2.8368 10.3264 -0.0224 C 0 0 0 0 0 0 2.7362 11.6281 0.5268 C 0 0 0 0 0 0 2.4588 9.1555 0.6919 N 0 0 0 0 0 0 2.3065 8.9534 2.0134 C 0 0 0 0 0 0 2.4824 9.8094 2.8767 O 0 0 0 0 0 0 1.8887 7.5445 2.4437 C 0 0 0 0 0 0 2.0495 6.6272 1.3620 O 0 0 0 0 0 0 1.7270 5.3367 1.5396 C 0 0 0 0 0 0 1.2766 4.8863 2.5915 O 0 0 0 0 0 0 1.9623 4.5062 0.3325 C 0 0 0 0 0 0 1.6355 3.1341 0.3522 C 0 0 0 0 0 0 1.8622 2.3585 -0.7989 C 0 0 0 0 0 0 2.4103 2.9855 -1.9324 C 0 0 0 0 0 0 2.7292 4.2960 -1.9672 N 0 0 0 0 0 0 2.5100 5.0304 -0.8576 C 0 0 0 0 0 0 1.4090 0.3907 -0.8205 Br 0 0 0 0 0 0 3.4115 8.7995 -1.9940 C 0 0 0 0 0 0 2.1190 14.2162 1.0189 H 0 0 0 0 0 0 3.8808 14.3560 0.9786 H 0 0 0 0 0 0 2.9140 14.9069 -0.3960 H 0 0 0 0 0 0 3.8566 13.4561 -2.1365 H 0 0 0 0 0 0 4.0192 11.2011 -3.1211 H 0 0 0 0 0 0 2.3714 11.7840 1.5307 H 0 0 0 0 0 0 2.3404 8.3234 0.1376 H 0 0 0 0 0 0 0.8482 7.5744 2.7721 H 0 0 0 0 0 0 2.4988 7.2396 3.2961 H 0 0 0 0 0 0 1.2146 2.6723 1.2340 H 0 0 0 0 0 0 2.5971 2.4210 -2.8340 H 0 0 0 0 0 0 2.7856 6.0709 -0.9408 H 0 0 0 0 0 0 2.4325 8.3250 -2.0616 H 0 0 0 0 0 0 3.8193 8.8637 -3.0033 H 0 0 0 0 0 0 4.0757 8.1619 -1.4100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03499366 > -35.6315 > 0.000139056 > 1 > ZINC03499366-1060 $$$$ ZINC03506262 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.0512 4.1489 4.9712 C 0 0 0 0 0 0 6.1174 4.0497 3.5164 N 0 0 0 0 0 0 7.1456 4.6260 2.7556 C 0 0 0 0 0 0 8.2646 5.3633 3.1843 C 0 0 0 0 0 0 9.1533 5.8403 2.1947 C 0 0 0 0 0 0 8.9130 5.5789 0.8231 C 0 0 0 0 0 0 7.7806 4.8359 0.4180 C 0 0 0 0 0 0 6.9066 4.3674 1.4165 C 0 0 0 0 0 0 5.6781 3.5882 1.3352 C 0 0 0 0 0 0 5.0801 3.1415 0.2071 C 0 0 0 0 0 0 3.8869 2.2909 0.0519 C 0 0 0 0 0 0 2.9114 2.6560 -0.9007 C 0 0 0 0 0 0 1.7456 1.8719 -1.0944 C 0 0 0 0 0 0 1.5770 0.7053 -0.3166 C 0 0 0 0 0 0 2.5488 0.3306 0.6298 C 0 0 0 0 0 0 3.6998 1.1158 0.8105 C 0 0 0 0 0 0 2.2855 -1.3516 1.7188 Br 0 0 0 0 0 0 0.4703 -0.0800 -0.4728 O 0 0 0 0 0 0 0.7556 2.1778 -2.0060 O 0 0 0 0 0 0 0.8764 3.3727 -2.7616 C 0 0 0 0 0 0 5.2119 3.4373 2.7201 C 0 0 0 0 0 0 4.1877 2.8886 3.1264 O 0 0 0 0 0 0 5.9355 5.1902 5.2715 H 0 0 0 0 0 0 5.2121 3.5856 5.3827 H 0 0 0 0 0 0 6.9653 3.7586 5.4185 H 0 0 0 0 0 0 8.4424 5.5618 4.2313 H 0 0 0 0 0 0 10.0236 6.4104 2.4868 H 0 0 0 0 0 0 9.6025 5.9513 0.0790 H 0 0 0 0 0 0 7.5980 4.6361 -0.6276 H 0 0 0 0 0 0 5.5729 3.3736 -0.7250 H 0 0 0 0 0 0 3.0748 3.5553 -1.4740 H 0 0 0 0 0 0 4.4346 0.8074 1.5389 H 0 0 0 0 0 0 0.4825 -0.8099 0.1294 H 0 0 0 0 0 0 0.9123 4.2512 -2.1160 H 0 0 0 0 0 0 1.7611 3.3534 -3.3991 H 0 0 0 0 0 0 0.0062 3.4761 -3.4097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 M END > ZINC03506262 > 42.9641 > 8.04863e-05 > 1 > ZINC03506262-1061 $$$$ ZINC03507498 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -8.2777 10.5462 0.5327 C 0 0 0 0 0 0 -6.8008 10.2808 0.7416 C 0 0 0 0 0 0 -5.8945 10.4545 -0.3229 C 0 0 0 0 0 0 -4.5166 10.2087 -0.1439 C 0 0 0 0 0 0 -4.0396 9.8054 1.1325 C 0 0 0 0 0 0 -4.9561 9.6023 2.1898 C 0 0 0 0 0 0 -6.3282 9.8457 1.9950 C 0 0 0 0 0 0 -4.4112 9.0558 3.7379 Cl 0 0 0 0 0 0 -2.6741 9.5267 1.3872 N 0 0 0 0 0 0 -1.6599 10.4061 1.3582 C 0 0 0 0 0 0 -1.7533 11.5412 0.8959 O 0 0 0 0 0 0 -0.3160 9.9276 1.9140 C 0 0 0 0 0 0 -0.4780 8.6444 2.5009 O 0 0 0 0 0 0 0.5584 8.0318 3.0955 C 0 0 0 0 0 0 1.6874 8.5215 3.1702 O 0 0 0 0 0 0 0.1848 6.6951 3.6535 C 0 0 0 0 0 0 1.1514 5.9363 4.3475 C 0 0 0 0 0 0 0.7919 4.6845 4.8712 C 0 0 0 0 0 0 -0.5230 4.2304 4.6837 C 0 0 0 0 0 0 -1.4219 5.0473 3.9799 C 0 0 0 0 0 0 -1.0822 6.2464 3.4733 N 0 0 0 0 0 0 -3.5926 10.3680 -1.3403 C 0 0 0 0 0 0 -8.4283 11.3681 -0.1680 H 0 0 0 0 0 0 -8.7672 9.6584 0.1315 H 0 0 0 0 0 0 -8.7649 10.8129 1.4711 H 0 0 0 0 0 0 -6.2606 10.7730 -1.2887 H 0 0 0 0 0 0 -7.0140 9.6952 2.8155 H 0 0 0 0 0 0 -2.4758 8.6882 1.9190 H 0 0 0 0 0 0 0.0378 10.6483 2.6535 H 0 0 0 0 0 0 0.4130 9.8904 1.1029 H 0 0 0 0 0 0 2.1558 6.3157 4.4763 H 0 0 0 0 0 0 1.5119 4.0838 5.4079 H 0 0 0 0 0 0 -0.8406 3.2741 5.0718 H 0 0 0 0 0 0 -2.4410 4.7285 3.8174 H 0 0 0 0 0 0 -2.7966 9.6239 -1.3295 H 0 0 0 0 0 0 -4.1388 10.2493 -2.2760 H 0 0 0 0 0 0 -3.1406 11.3600 -1.3381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03507498 > -29.4651 > 7.40592e-05 > 1 > ZINC03507498-1062 $$$$ ZINC03508983 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.1461 -0.0255 0.1255 C 0 0 0 0 0 0 -10.1645 1.0894 0.4243 C 0 0 0 0 0 0 -10.1125 2.2259 -0.4063 C 0 0 0 0 0 0 -9.2024 3.2714 -0.1422 C 0 0 0 0 0 0 -8.3481 3.1835 0.9903 C 0 0 0 0 0 0 -8.3812 2.0266 1.8025 C 0 0 0 0 0 0 -9.2899 0.9893 1.5236 C 0 0 0 0 0 0 -7.3080 1.8645 3.1495 Cl 0 0 0 0 0 0 -7.3987 4.1842 1.3162 N 0 0 0 0 0 0 -7.6666 5.4463 1.6854 C 0 0 0 0 0 0 -8.7766 5.9646 1.5919 O 0 0 0 0 0 0 -6.4901 6.2700 2.2111 C 0 0 0 0 0 0 -5.4990 5.4022 2.7521 O 0 0 0 0 0 0 -4.3556 5.9224 3.2296 C 0 0 0 0 0 0 -4.0911 7.1247 3.1991 O 0 0 0 0 0 0 -3.4369 4.8891 3.7831 C 0 0 0 0 0 0 -3.7974 3.5261 3.8715 C 0 0 0 0 0 0 -2.8732 2.6154 4.4072 C 0 0 0 0 0 0 -1.6512 2.9755 4.8394 N 0 0 0 0 0 0 -1.3054 4.2733 4.7587 C 0 0 0 0 0 0 -2.1571 5.2614 4.2420 C 0 0 0 0 0 0 -9.1606 4.4503 -1.1010 C 0 0 0 0 0 0 -12.0718 0.3743 -0.2899 H 0 0 0 0 0 0 -10.7181 -0.7215 -0.5963 H 0 0 0 0 0 0 -11.3975 -0.5800 1.0302 H 0 0 0 0 0 0 -10.7733 2.2937 -1.2591 H 0 0 0 0 0 0 -9.3098 0.1166 2.1596 H 0 0 0 0 0 0 -6.4848 3.8585 1.5936 H 0 0 0 0 0 0 -6.8492 6.9614 2.9759 H 0 0 0 0 0 0 -6.0836 6.8615 1.3888 H 0 0 0 0 0 0 -4.7640 3.1692 3.5505 H 0 0 0 0 0 0 -3.1226 1.5678 4.4904 H 0 0 0 0 0 0 -0.3195 4.5315 5.1162 H 0 0 0 0 0 0 -1.8305 6.2912 4.2000 H 0 0 0 0 0 0 -8.1464 4.8300 -1.2221 H 0 0 0 0 0 0 -9.5227 4.1648 -2.0887 H 0 0 0 0 0 0 -9.7925 5.2586 -0.7326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 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 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03508983 > -47.1688 > 0.000111709 > 1 > ZINC03508983-1063 $$$$ ZINC03509017 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 10.6925 -4.0222 -1.1972 C 0 0 0 0 0 0 9.2932 -3.8669 -0.6310 C 0 0 0 0 0 0 8.3482 -3.0663 -1.3042 C 0 0 0 0 0 0 7.0475 -2.9162 -0.7871 C 0 0 0 0 0 0 6.6692 -3.5673 0.4058 C 0 0 0 0 0 0 7.6236 -4.3645 1.0838 C 0 0 0 0 0 0 8.9261 -4.5158 0.5691 C 0 0 0 0 0 0 10.0617 -5.4971 1.4257 Cl 0 0 0 0 0 0 5.3397 -3.3528 0.8631 N 0 0 0 0 0 0 4.6328 -3.9846 1.8184 C 0 0 0 0 0 0 5.0548 -4.9186 2.4952 O 0 0 0 0 0 0 3.2018 -3.4880 2.0460 C 0 0 0 0 0 0 2.8934 -2.4605 1.1103 O 0 0 0 0 0 0 1.6854 -1.8837 1.1297 C 0 0 0 0 0 0 0.7825 -2.1730 1.9143 O 0 0 0 0 0 0 1.5503 -0.8548 0.1023 C 0 0 0 0 0 0 0.4937 -0.0438 -0.2090 C 0 0 0 0 0 0 0.9123 0.7710 -1.2977 C 0 0 0 0 0 0 2.1978 0.4021 -1.5780 C 0 0 0 0 0 0 2.5993 -0.5874 -0.7330 O 0 0 0 0 0 0 3.2019 0.8507 -2.5826 C 0 0 0 0 0 0 10.9028 -5.0722 -1.4031 H 0 0 0 0 0 0 10.8150 -3.4644 -2.1257 H 0 0 0 0 0 0 11.4321 -3.6583 -0.4834 H 0 0 0 0 0 0 8.6158 -2.5625 -2.2216 H 0 0 0 0 0 0 6.3409 -2.2972 -1.3215 H 0 0 0 0 0 0 7.3878 -4.8693 2.0078 H 0 0 0 0 0 0 4.8076 -2.6394 0.3844 H 0 0 0 0 0 0 3.1151 -3.1159 3.0685 H 0 0 0 0 0 0 2.5135 -4.3279 1.9352 H 0 0 0 0 0 0 -0.4632 -0.0442 0.2933 H 0 0 0 0 0 0 0.3425 1.5323 -1.8111 H 0 0 0 0 0 0 4.0999 1.2243 -2.0906 H 0 0 0 0 0 0 3.4898 0.0264 -3.2350 H 0 0 0 0 0 0 2.8004 1.6502 -3.2054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03509017 > -5.60773 > 5.6525e-05 > 1 > ZINC03509017-1064 $$$$ ZINC03509025 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3451 0.4154 -2.8656 C 0 0 0 0 0 0 2.3462 0.1556 -1.7916 C 0 0 0 0 0 0 1.0900 0.6287 -1.5360 C 0 0 0 0 0 0 0.6579 -0.0158 -0.3434 C 0 0 0 0 0 0 1.6779 -0.8384 0.0490 C 0 0 0 0 0 0 2.7172 -0.7388 -0.8340 O 0 0 0 0 0 0 1.7849 -1.7344 1.1971 C 0 0 0 0 0 0 0.8876 -1.8728 2.0278 O 0 0 0 0 0 0 2.9605 -2.3743 1.2300 O 0 0 0 0 0 0 3.2374 -3.2911 2.2832 C 0 0 0 0 0 0 4.6377 -3.8839 2.0994 C 0 0 0 0 0 0 5.0800 -4.6476 2.9533 O 0 0 0 0 0 0 5.3051 -3.5093 0.9921 N 0 0 0 0 0 0 6.6036 -3.8671 0.5359 C 0 0 0 0 0 0 7.1488 -3.0993 -0.5128 C 0 0 0 0 0 0 8.4241 -3.3937 -1.0314 C 0 0 0 0 0 0 9.1818 -4.4729 -0.5131 C 0 0 0 0 0 0 8.6297 -5.2477 0.5311 C 0 0 0 0 0 0 7.3542 -4.9511 1.0496 C 0 0 0 0 0 0 9.5132 -6.5798 1.1867 Cl 0 0 0 0 0 0 10.4356 -4.8190 -0.9727 O 0 0 0 0 0 0 11.0146 -4.0449 -2.0122 C 0 0 0 0 0 0 4.2649 0.8232 -2.4466 H 0 0 0 0 0 0 3.5912 -0.5052 -3.3947 H 0 0 0 0 0 0 2.9591 1.1300 -3.5927 H 0 0 0 0 0 0 0.5478 1.3489 -2.1319 H 0 0 0 0 0 0 -0.2841 0.1012 0.1731 H 0 0 0 0 0 0 3.1892 -2.7899 3.2517 H 0 0 0 0 0 0 2.5076 -4.1027 2.2888 H 0 0 0 0 0 0 4.7971 -2.8376 0.4334 H 0 0 0 0 0 0 6.5947 -2.2700 -0.9290 H 0 0 0 0 0 0 8.7997 -2.7742 -1.8306 H 0 0 0 0 0 0 6.9753 -5.5808 1.8397 H 0 0 0 0 0 0 10.4153 -4.0875 -2.9226 H 0 0 0 0 0 0 11.1441 -3.0046 -1.7106 H 0 0 0 0 0 0 12.0009 -4.4437 -2.2491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03509025 > 0.189914 > 0.000158922 > 1 > ZINC03509025-1065 $$$$ ZINC03509034 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4527 -0.3522 1.4348 C 0 0 0 0 0 0 1.2295 -0.0433 0.5959 C 0 0 0 0 0 0 1.3458 0.7597 -0.5561 C 0 0 0 0 0 0 0.2103 1.0527 -1.3359 C 0 0 0 0 0 0 -1.0601 0.5487 -0.9656 C 0 0 0 0 0 0 -1.1699 -0.2615 0.1873 C 0 0 0 0 0 0 -0.0321 -0.5522 0.9642 C 0 0 0 0 0 0 -2.7040 -0.9052 0.6628 Cl 0 0 0 0 0 0 -2.2527 0.7870 -1.6998 N 0 0 0 0 0 0 -2.5309 1.7088 -2.6375 C 0 0 0 0 0 0 -1.7120 2.4913 -3.1128 O 0 0 0 0 0 0 -3.9785 1.7255 -3.1515 C 0 0 0 0 0 0 -4.8752 1.2363 -2.1545 O 0 0 0 0 0 0 -5.2758 2.0330 -1.1402 C 0 0 0 0 0 0 -5.0088 3.2298 -1.0413 O 0 0 0 0 0 0 -6.0506 1.3084 -0.1379 C 0 0 0 0 0 0 -6.6659 1.7516 1.0006 C 0 0 0 0 0 0 -7.2532 0.6112 1.6164 C 0 0 0 0 0 0 -6.9527 -0.4524 0.8130 C 0 0 0 0 0 0 -6.2236 -0.0411 -0.2604 O 0 0 0 0 0 0 -7.2487 -1.9105 0.8789 C 0 0 0 0 0 0 3.3467 -0.4086 0.8129 H 0 0 0 0 0 0 2.6034 0.4276 2.1819 H 0 0 0 0 0 0 2.3431 -1.3062 1.9514 H 0 0 0 0 0 0 2.3071 1.1567 -0.8504 H 0 0 0 0 0 0 0.3422 1.6635 -2.2159 H 0 0 0 0 0 0 -0.1359 -1.1682 1.8453 H 0 0 0 0 0 0 -3.0494 0.2417 -1.3991 H 0 0 0 0 0 0 -4.2517 2.7287 -3.4853 H 0 0 0 0 0 0 -4.0415 1.0765 -4.0247 H 0 0 0 0 0 0 -6.6813 2.7761 1.3437 H 0 0 0 0 0 0 -7.8197 0.5739 2.5358 H 0 0 0 0 0 0 -6.3256 -2.4877 0.9347 H 0 0 0 0 0 0 -7.8501 -2.1479 1.7563 H 0 0 0 0 0 0 -7.7975 -2.2331 -0.0058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03509034 > -11.6624 > 7.28179e-05 > 1 > ZINC03509034-1066 $$$$ ZINC03511673 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8298 7.0447 -3.1157 C 0 0 0 0 0 0 1.2963 7.3006 -1.6721 C 0 0 1 0 0 0 2.3586 7.5515 -1.7129 H 0 0 0 0 0 0 0.5452 8.4727 -1.0033 C 0 0 0 0 0 0 -0.4982 8.8942 -1.5004 O 0 0 0 0 0 0 1.1042 8.9714 0.1115 N 0 0 0 0 0 0 0.6686 10.0128 0.9720 C 0 0 0 0 0 0 -0.3158 10.9692 0.6253 C 0 0 0 0 0 0 -0.6777 11.9752 1.5396 C 0 0 0 0 0 0 -0.0565 12.0371 2.7996 C 0 0 0 0 0 0 0.9305 11.0953 3.1459 C 0 0 0 0 0 0 1.3032 10.0769 2.2333 C 0 0 0 0 0 0 2.2645 9.1216 2.4969 O 0 0 0 0 0 0 2.8944 9.1318 3.7690 C 0 0 0 0 0 0 1.0929 6.0945 -0.9350 O 0 0 0 0 0 0 1.8106 5.8178 0.1716 C 0 0 0 0 0 0 2.6911 6.5462 0.6324 O 0 0 0 0 0 0 1.4363 4.5493 0.7873 C 0 0 0 0 0 0 1.9174 3.9403 1.9190 C 0 0 0 0 0 0 1.2028 2.7174 2.0667 C 0 0 0 0 0 0 0.3457 2.6876 1.0081 C 0 0 0 0 0 0 0.4611 3.7801 0.2141 O 0 0 0 0 0 0 -0.9627 1.1986 0.6280 Br 0 0 0 0 0 0 -0.2204 6.7512 -3.1454 H 0 0 0 0 0 0 0.9405 7.9395 -3.7292 H 0 0 0 0 0 0 1.4110 6.2484 -3.5800 H 0 0 0 0 0 0 1.9146 8.4702 0.4582 H 0 0 0 0 0 0 -0.8045 10.9558 -0.3370 H 0 0 0 0 0 0 -1.4322 12.7001 1.2702 H 0 0 0 0 0 0 -0.3354 12.8105 3.5006 H 0 0 0 0 0 0 1.3880 11.1777 4.1193 H 0 0 0 0 0 0 3.4461 10.0583 3.9333 H 0 0 0 0 0 0 2.1711 8.9925 4.5735 H 0 0 0 0 0 0 3.6081 8.3097 3.8219 H 0 0 0 0 0 0 2.6925 4.3377 2.5585 H 0 0 0 0 0 0 1.2985 1.9647 2.8352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 M END > ZINC03511673 > 2_S_15_4_1_3 > -14.1632 > 0.000120618 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03511673-1067 $$$$ ZINC03512139 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.3426 1.9299 -0.3251 C 0 0 0 0 0 0 -2.1021 2.5060 -0.8227 N 0 0 0 0 0 0 -1.4301 2.0145 -1.9315 C 0 0 0 0 0 0 -0.2870 2.7392 -2.1060 C 0 0 0 0 0 0 -0.2413 3.7158 -1.0753 C 0 0 0 0 0 0 -1.3652 3.5807 -0.3066 C 0 0 0 0 0 0 -1.7483 4.3795 0.8681 C 0 0 0 0 0 0 -0.9359 5.0584 1.4943 O 0 0 0 0 0 0 -3.0609 4.3639 1.1285 O 0 0 0 0 0 0 -3.5728 5.0981 2.2343 C 0 0 0 0 0 0 -5.0997 5.0444 2.1967 C 0 0 0 0 0 0 -5.7301 5.0016 3.2495 O 0 0 0 0 0 0 -5.6540 5.0430 0.9704 N 0 0 0 0 0 0 -7.0211 4.9851 0.5826 C 0 0 0 0 0 0 -7.2918 4.7118 -0.7737 C 0 0 0 0 0 0 -8.6176 4.6468 -1.2431 C 0 0 0 0 0 0 -9.7061 4.8611 -0.3619 C 0 0 0 0 0 0 -9.4330 5.1442 0.9948 C 0 0 0 0 0 0 -8.1062 5.2085 1.4630 C 0 0 0 0 0 0 -10.7284 5.4216 2.1035 Cl 0 0 0 0 0 0 -11.0284 4.8130 -0.7519 O 0 0 0 0 0 0 -11.3252 4.5325 -2.1115 C 0 0 0 0 0 0 -3.2668 1.7433 0.7466 H 0 0 0 0 0 0 -4.1739 2.6067 -0.5218 H 0 0 0 0 0 0 -3.5444 0.9801 -0.8213 H 0 0 0 0 0 0 -1.8185 1.1784 -2.4966 H 0 0 0 0 0 0 0.4443 2.5794 -2.8858 H 0 0 0 0 0 0 0.5316 4.4536 -0.9108 H 0 0 0 0 0 0 -3.2105 4.6727 3.1720 H 0 0 0 0 0 0 -3.2599 6.1432 2.1958 H 0 0 0 0 0 0 -4.9750 5.0274 0.2241 H 0 0 0 0 0 0 -6.4841 4.5451 -1.4718 H 0 0 0 0 0 0 -8.7735 4.4311 -2.2885 H 0 0 0 0 0 0 -7.9544 5.4388 2.5062 H 0 0 0 0 0 0 -10.9102 5.2919 -2.7755 H 0 0 0 0 0 0 -10.9547 3.5499 -2.4065 H 0 0 0 0 0 0 -12.4065 4.5309 -2.2492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03512139 > 9.65705 > 0.000105226 > 1 > ZINC03512139-1068 $$$$ ZINC03514566 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -4.5888 0.3417 3.2481 C 0 0 0 0 0 0 -3.8535 1.1090 2.1355 C 0 0 1 0 0 0 -3.7036 2.1313 2.4894 H 0 0 0 0 0 0 -2.4712 0.5026 1.8072 C 0 0 0 0 0 0 -2.1697 -0.6094 2.2385 O 0 0 0 0 0 0 -1.6569 1.2582 1.0526 N 0 0 0 0 0 0 -0.3585 0.9791 0.5494 C 0 0 0 0 0 0 0.5023 -0.0095 1.0848 C 0 0 0 0 0 0 1.7799 -0.2096 0.5311 C 0 0 0 0 0 0 2.2072 0.5773 -0.5527 C 0 0 0 0 0 0 1.3610 1.5697 -1.0823 C 0 0 0 0 0 0 0.0722 1.7806 -0.5322 C 0 0 0 0 0 0 -0.8123 2.7356 -0.9902 O 0 0 0 0 0 0 -0.4368 3.5238 -2.1096 C 0 0 0 0 0 0 2.8275 -1.4144 1.1832 Cl 0 0 0 0 0 0 -4.6916 1.0952 0.9794 O 0 0 0 0 0 0 -4.5985 2.0501 0.0311 C 0 0 0 0 0 0 -3.8069 2.9945 0.0713 O 0 0 0 0 0 0 -5.5348 1.8501 -1.0720 C 0 0 0 0 0 0 -5.7334 2.5871 -2.2085 C 0 0 0 0 0 0 -6.7684 1.9405 -2.9407 C 0 0 0 0 0 0 -7.1291 0.8524 -2.1982 C 0 0 0 0 0 0 -6.3887 0.7831 -1.0580 O 0 0 0 0 0 0 -5.5377 0.8189 3.4916 H 0 0 0 0 0 0 -4.8001 -0.6851 2.9462 H 0 0 0 0 0 0 -3.9918 0.3023 4.1598 H 0 0 0 0 0 0 -2.0674 2.1111 0.6866 H 0 0 0 0 0 0 0.2087 -0.6224 1.9231 H 0 0 0 0 0 0 3.1892 0.4204 -0.9743 H 0 0 0 0 0 0 1.7267 2.1570 -1.9099 H 0 0 0 0 0 0 -1.2503 4.2062 -2.3558 H 0 0 0 0 0 0 0.4459 4.1275 -1.8944 H 0 0 0 0 0 0 -0.2483 2.9054 -2.9883 H 0 0 0 0 0 0 -5.1920 3.4841 -2.4728 H 0 0 0 0 0 0 -7.1947 2.2330 -3.8895 H 0 0 0 0 0 0 -7.8558 0.0623 -2.3250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC03514566 > 2_S_16_4_1_3 > -8.20797 > 0.000153805 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03514566-1069 $$$$ ZINC03514568 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.6326 0.3212 -3.2163 C 0 0 0 0 0 0 -4.9366 0.3232 -1.8441 C 0 0 2 0 0 0 -4.7440 1.3649 -1.5782 H 0 0 0 0 0 0 -3.5881 -0.4301 -1.8592 C 0 0 0 0 0 0 -3.2920 -1.1414 -2.8182 O 0 0 0 0 0 0 -2.7951 -0.2469 -0.7909 N 0 0 0 0 0 0 -1.5313 -0.8171 -0.4833 C 0 0 0 0 0 0 -0.6686 -1.3954 -1.4458 C 0 0 0 0 0 0 0.5738 -1.9259 -1.0535 C 0 0 0 0 0 0 0.9643 -1.8770 0.2961 C 0 0 0 0 0 0 0.1165 -1.2930 1.2561 C 0 0 0 0 0 0 -1.1371 -0.7550 0.8725 C 0 0 0 0 0 0 -2.0203 -0.1615 1.7511 O 0 0 0 0 0 0 -1.6833 -0.1284 3.1298 C 0 0 0 0 0 0 1.6237 -2.6309 -2.2261 Cl 0 0 0 0 0 0 -5.8327 -0.2769 -0.9081 O 0 0 0 0 0 0 -5.7649 0.0026 0.4099 C 0 0 0 0 0 0 -4.9496 0.7773 0.9148 O 0 0 0 0 0 0 -6.7609 -0.7200 1.1969 C 0 0 0 0 0 0 -6.9993 -0.7113 2.5450 C 0 0 0 0 0 0 -8.0858 -1.6015 2.7748 C 0 0 0 0 0 0 -8.4344 -2.0915 1.5486 C 0 0 0 0 0 0 -7.6387 -1.5649 0.5778 O 0 0 0 0 0 0 -5.8839 -0.6929 -3.5299 H 0 0 0 0 0 0 -6.5559 0.8992 -3.1878 H 0 0 0 0 0 0 -4.9909 0.7554 -3.9837 H 0 0 0 0 0 0 -3.2029 0.2882 -0.0311 H 0 0 0 0 0 0 -0.9338 -1.4386 -2.4909 H 0 0 0 0 0 0 1.9193 -2.2852 0.5926 H 0 0 0 0 0 0 0.4537 -1.2690 2.2806 H 0 0 0 0 0 0 -1.5551 -1.1335 3.5338 H 0 0 0 0 0 0 -0.7764 0.4518 3.3049 H 0 0 0 0 0 0 -2.4916 0.3485 3.6843 H 0 0 0 0 0 0 -6.4505 -0.1298 3.2718 H 0 0 0 0 0 0 -8.5528 -1.8521 3.7165 H 0 0 0 0 0 0 -9.1857 -2.7873 1.2023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 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 15 1 0 0 0 10 11 2 0 0 0 10 29 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 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC03514568 > 2_R_16_4_1_3 > -8.20797 > 0.000127856 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03514568-1070 $$$$ ZINC03514717 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.7710 -4.9969 -2.0099 C 0 0 0 0 0 0 4.9641 -3.6587 -1.2750 C 0 0 1 0 0 0 5.9924 -3.3113 -1.3838 H 0 0 0 0 0 0 4.0862 -2.5570 -1.8929 C 0 0 0 0 0 0 4.1687 -2.3367 -3.0997 O 0 0 0 0 0 0 3.2852 -1.8865 -1.0445 N 0 0 0 0 0 0 2.3697 -0.8251 -1.2903 C 0 0 0 0 0 0 1.9467 -0.4273 -2.5823 C 0 0 0 0 0 0 1.0230 0.6241 -2.7367 C 0 0 0 0 0 0 0.5031 1.2876 -1.6110 C 0 0 0 0 0 0 0.9320 0.9067 -0.3139 C 0 0 0 0 0 0 1.8466 -0.1531 -0.1642 C 0 0 0 0 0 0 0.4641 1.5475 0.8112 O 0 0 0 0 0 0 -0.1602 2.8010 0.5567 C 0 0 0 0 0 0 -1.1337 2.6591 -0.6237 C 0 0 0 0 0 0 -0.4102 2.3003 -1.7955 O 0 0 0 0 0 0 4.6092 -3.8188 0.1003 O 0 0 0 0 0 0 5.5888 -4.0660 1.0419 C 0 0 0 0 0 0 6.8278 -4.6728 0.7103 C 0 0 0 0 0 0 7.7858 -4.9484 1.7020 C 0 0 0 0 0 0 7.5209 -4.6273 3.0426 C 0 0 0 0 0 0 6.2961 -4.0268 3.3873 C 0 0 0 0 0 0 5.3241 -3.7355 2.4010 C 0 0 0 0 0 0 4.0611 -3.0835 2.8131 N 0 3 0 0 0 0 3.6672 -3.2785 3.9585 O 0 0 0 0 0 0 3.4820 -2.3533 2.0128 O 0 5 0 0 0 0 8.9602 -5.5285 1.3652 F 0 0 0 0 0 0 3.7259 -5.3073 -1.9865 H 0 0 0 0 0 0 5.0658 -4.9140 -3.0569 H 0 0 0 0 0 0 5.3602 -5.7966 -1.5645 H 0 0 0 0 0 0 3.3736 -2.1823 -0.0792 H 0 0 0 0 0 0 2.3052 -0.9166 -3.4747 H 0 0 0 0 0 0 0.7025 0.9164 -3.7255 H 0 0 0 0 0 0 2.1501 -0.4350 0.8329 H 0 0 0 0 0 0 -0.6929 3.1185 1.4531 H 0 0 0 0 0 0 0.5979 3.5566 0.3458 H 0 0 0 0 0 0 -1.8934 1.9054 -0.4117 H 0 0 0 0 0 0 -1.6531 3.6004 -0.8038 H 0 0 0 0 0 0 7.0688 -4.9539 -0.3028 H 0 0 0 0 0 0 8.2581 -4.8432 3.8025 H 0 0 0 0 0 0 6.1012 -3.7795 4.4212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03514717 > 2_S_17_4_1_3 > 30.614 > 0.000121144 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03514717-1071 $$$$ ZINC03517809 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 7.8447 7.4415 -1.9642 C 0 0 0 0 0 0 6.4512 6.8810 -1.7697 C 0 0 0 0 0 0 5.3252 7.7147 -1.9225 C 0 0 0 0 0 0 4.0297 7.1928 -1.7401 C 0 0 0 0 0 0 3.8449 5.8372 -1.3922 C 0 0 0 0 0 0 4.9785 5.0015 -1.2534 C 0 0 0 0 0 0 6.2744 5.5231 -1.4359 C 0 0 0 0 0 0 2.4558 5.2965 -1.2144 C 0 0 0 0 0 0 1.5002 5.7638 -1.8318 O 0 0 0 0 0 0 2.3320 4.3231 -0.3099 N 0 0 0 0 0 0 1.1185 3.5838 0.0098 C 0 0 2 0 0 0 0.4365 3.6628 -0.8399 H 0 0 0 0 0 0 0.4061 4.1742 1.2604 C 0 0 0 0 0 0 1.3084 4.2385 2.5093 C 0 0 0 0 0 0 -0.2210 5.5523 0.9841 C 0 0 0 0 0 0 1.4782 2.0955 0.1283 C 0 0 0 0 0 0 2.6290 1.7836 0.4400 O 0 0 0 0 0 0 0.4809 1.2329 -0.1249 N 0 0 0 0 0 0 0.4858 -0.1807 -0.0819 C 0 0 0 0 0 0 1.5162 -0.9280 0.3225 N 0 0 0 0 0 0 1.2370 -2.2947 0.2666 C 0 0 0 0 0 0 -0.0304 -2.5724 -0.1811 C 0 0 0 0 0 0 -0.9224 -1.1212 -0.5525 S 0 0 0 0 0 0 8.2325 7.8208 -1.0186 H 0 0 0 0 0 0 8.5257 6.6736 -2.3324 H 0 0 0 0 0 0 7.8384 8.2585 -2.6862 H 0 0 0 0 0 0 5.4479 8.7562 -2.1829 H 0 0 0 0 0 0 3.1698 7.8361 -1.8660 H 0 0 0 0 0 0 4.8663 3.9531 -1.0154 H 0 0 0 0 0 0 7.1308 4.8737 -1.3232 H 0 0 0 0 0 0 3.1697 3.9659 0.1266 H 0 0 0 0 0 0 -0.4215 3.5057 1.5034 H 0 0 0 0 0 0 2.1466 4.9210 2.3653 H 0 0 0 0 0 0 0.7503 4.5876 3.3785 H 0 0 0 0 0 0 1.7194 3.2604 2.7622 H 0 0 0 0 0 0 -0.8687 5.5267 0.1071 H 0 0 0 0 0 0 -0.8241 5.8883 1.8279 H 0 0 0 0 0 0 0.5405 6.3121 0.8052 H 0 0 0 0 0 0 -0.3957 1.6461 -0.3950 H 0 0 0 0 0 0 2.0007 -2.9986 0.5661 H 0 0 0 0 0 0 -0.4890 -3.5405 -0.3140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 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 15 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 M END > ZINC03517809 > 11_R_10_16_13_12 > -27.1842 > 4.81117e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC03517809-1072 $$$$ ZINC03523585 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.1489 -1.0542 0.6321 C 0 0 0 0 0 0 4.1909 -0.1585 -0.1263 C 0 0 0 0 0 0 3.3472 0.7262 0.5741 C 0 0 0 0 0 0 2.4485 1.5650 -0.1185 C 0 0 0 0 0 0 2.4159 1.5308 -1.5385 C 0 0 0 0 0 0 3.2406 0.6192 -2.2364 C 0 0 0 0 0 0 4.1281 -0.2153 -1.5323 C 0 0 0 0 0 0 3.1738 0.5123 -3.9616 Cl 0 0 0 0 0 0 1.5287 2.3330 -2.2972 N 0 0 0 0 0 0 1.5294 3.6736 -2.3658 C 0 0 0 0 0 0 2.2830 4.3888 -1.7093 O 0 0 0 0 0 0 0.5328 4.3124 -3.3444 C 0 0 0 0 0 0 -0.6450 3.5167 -3.4804 O 0 0 0 0 0 0 -1.5746 3.4879 -2.4999 C 0 0 0 0 0 0 -1.5162 4.1400 -1.4580 O 0 0 0 0 0 0 -2.6720 2.5707 -2.7967 C 0 0 0 0 0 0 -3.7983 2.2752 -2.0771 C 0 0 0 0 0 0 -4.5232 1.3085 -2.8290 C 0 0 0 0 0 0 -3.7862 1.0803 -3.9559 C 0 0 0 0 0 0 -2.6556 1.8388 -3.9513 O 0 0 0 0 0 0 1.5283 2.4667 0.6897 C 0 0 0 0 0 0 5.5267 -0.5510 1.5228 H 0 0 0 0 0 0 4.6440 -1.9692 0.9425 H 0 0 0 0 0 0 6.0046 -1.3267 0.0135 H 0 0 0 0 0 0 3.3849 0.7572 1.6539 H 0 0 0 0 0 0 4.7591 -0.8995 -2.0801 H 0 0 0 0 0 0 0.9830 1.8589 -3.0012 H 0 0 0 0 0 0 0.2882 5.3271 -3.0239 H 0 0 0 0 0 0 1.0122 4.3969 -4.3195 H 0 0 0 0 0 0 -4.0605 2.7097 -1.1228 H 0 0 0 0 0 0 -5.4640 0.8400 -2.5776 H 0 0 0 0 0 0 -3.9123 0.4432 -4.8201 H 0 0 0 0 0 0 0.5381 2.5325 0.2383 H 0 0 0 0 0 0 1.4004 2.0907 1.7046 H 0 0 0 0 0 0 1.9455 3.4719 0.7542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03523585 > -4.93503 > 0.000101963 > 1 > ZINC03523585-1073 $$$$ ZINC03524364 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.0468 1.8487 -1.4242 C 0 0 0 0 0 0 -1.8049 2.1199 -0.5938 C 0 0 0 0 0 0 -1.1726 3.3771 -0.7058 C 0 0 0 0 0 0 -0.0195 3.6669 0.0447 C 0 0 0 0 0 0 0.5075 2.7014 0.9182 C 0 0 0 0 0 0 -0.1168 1.4459 1.0390 C 0 0 0 0 0 0 -1.2712 1.1365 0.2778 C 0 0 0 0 0 0 -1.9404 -0.1143 0.4031 N 0 0 0 0 0 0 -1.4090 -1.3103 0.7149 C 0 0 0 0 0 0 -0.2092 -1.5138 0.8843 O 0 0 0 0 0 0 -2.3833 -2.4827 0.8514 C 0 0 0 0 0 0 -2.9141 -2.9950 -0.5112 C 0 0 0 0 0 0 -4.3834 -2.9772 -0.6011 N 0 0 0 0 0 0 -5.1530 -4.0723 -0.6610 C 0 0 0 0 0 0 -4.7585 -5.2365 -0.6390 O 0 0 0 0 0 0 -6.6329 -3.7089 -0.7590 C 0 0 1 0 0 0 -6.9886 -4.0367 -1.7366 H 0 0 0 0 0 0 -7.4916 -4.3973 0.3307 C 0 0 0 0 0 0 -8.7260 -3.5910 0.6773 C 0 0 0 0 0 0 -8.7069 -2.2506 0.6912 C 0 0 0 0 0 0 -7.4497 -1.4728 0.3620 C 0 0 0 0 0 0 -6.6073 -2.1637 -0.7394 C 0 0 1 0 0 0 -6.9434 -1.8004 -1.7113 H 0 0 0 0 0 0 -5.1173 -1.8592 -0.6213 C 0 0 0 0 0 0 -4.6725 -0.7141 -0.5291 O 0 0 0 0 0 0 0.5775 4.8760 -0.0705 F 0 0 0 0 0 0 -2.9606 0.8978 -1.9508 H 0 0 0 0 0 0 -3.9288 1.8183 -0.7844 H 0 0 0 0 0 0 -3.2028 2.6258 -2.1727 H 0 0 0 0 0 0 -1.5658 4.1330 -1.3689 H 0 0 0 0 0 0 1.3899 2.9264 1.4980 H 0 0 0 0 0 0 0.3043 0.7300 1.7294 H 0 0 0 0 0 0 -2.9227 -0.1234 0.1481 H 0 0 0 0 0 0 -1.8679 -3.2953 1.3659 H 0 0 0 0 0 0 -3.1910 -2.1839 1.5203 H 0 0 0 0 0 0 -2.5162 -2.4014 -1.3372 H 0 0 0 0 0 0 -2.5295 -4.0021 -0.6834 H 0 0 0 0 0 0 -6.9229 -4.5615 1.2478 H 0 0 0 0 0 0 -7.7986 -5.3831 -0.0215 H 0 0 0 0 0 0 -9.6147 -4.1325 0.9718 H 0 0 0 0 0 0 -9.5802 -1.6911 0.9976 H 0 0 0 0 0 0 -6.8800 -1.3432 1.2840 H 0 0 0 0 0 0 -7.7292 -0.4724 0.0288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03524364 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16.4854 > 0.000120037 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC03524364-1074 $$$$ ZINC03525147 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -11.5243 0.3638 -0.9198 C 0 0 0 0 0 0 -10.0767 0.6820 -0.6203 C 0 0 0 0 0 0 -9.5017 0.7717 0.5853 C 0 0 0 0 0 0 -8.1086 1.0931 0.4227 C 0 0 0 0 0 0 -7.8585 1.1943 -0.8922 C 0 0 0 0 0 0 -9.0902 0.9435 -1.7379 C 0 0 0 0 0 0 -7.2089 1.2622 1.4585 N 0 0 0 0 0 0 -5.8704 1.5729 1.2469 N 0 0 0 0 0 0 -5.0264 1.7297 2.2727 C 0 0 0 0 0 0 -5.3906 1.6075 3.4424 O 0 0 0 0 0 0 -3.5706 2.0710 1.9429 C 0 0 0 0 0 0 -3.4012 2.1573 0.5276 O 0 0 0 0 0 0 -2.1483 2.4579 0.0399 C 0 0 0 0 0 0 -2.0120 2.5362 -1.3612 C 0 0 0 0 0 0 -0.7684 2.8381 -1.9496 C 0 0 0 0 0 0 0.3569 3.0658 -1.1356 C 0 0 0 0 0 0 0.2349 2.9909 0.2637 C 0 0 0 0 0 0 -1.0088 2.6889 0.8514 C 0 0 0 0 0 0 1.8475 3.3171 1.4337 Br 0 0 0 0 0 0 -11.5949 -0.5393 -1.5262 H 0 0 0 0 0 0 -12.0876 0.2049 0.0001 H 0 0 0 0 0 0 -11.9860 1.1852 -1.4679 H 0 0 0 0 0 0 -10.0073 0.6251 1.5287 H 0 0 0 0 0 0 -6.9047 1.4258 -1.3414 H 0 0 0 0 0 0 -9.3636 1.8202 -2.3256 H 0 0 0 0 0 0 -8.9676 0.0743 -2.3846 H 0 0 0 0 0 0 -7.4833 1.1671 2.4314 H 0 0 0 0 0 0 -5.5657 1.6744 0.2896 H 0 0 0 0 0 0 -2.9304 1.2931 2.3616 H 0 0 0 0 0 0 -3.3221 3.0201 2.4200 H 0 0 0 0 0 0 -2.8718 2.3625 -1.9923 H 0 0 0 0 0 0 -0.6781 2.8949 -3.0247 H 0 0 0 0 0 0 1.3140 3.2979 -1.5797 H 0 0 0 0 0 0 -1.0552 2.6420 1.9283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 M END > ZINC03525147 > 18.3734 > 0.000115955 > 1 > ZINC03525147-1075 $$$$ ZINC03525573 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3888 2.4606 -2.1144 C 0 0 0 0 0 0 1.2678 1.6307 -1.2446 C 0 0 0 0 0 0 2.4608 1.8537 -0.6197 C 0 0 0 0 0 0 2.7937 0.6517 0.0699 C 0 0 0 0 0 0 1.7646 -0.2210 -0.1843 C 0 0 0 0 0 0 0.8328 0.3696 -0.9852 O 0 0 0 0 0 0 1.4609 -1.6286 0.2135 C 0 0 0 0 0 0 3.9706 0.3214 0.9049 C 0 0 0 0 0 0 4.1171 -0.7559 1.4822 O 0 0 0 0 0 0 4.8517 1.3305 0.9494 O 0 0 0 0 0 0 6.0370 1.1855 1.7262 C 0 0 0 0 0 0 6.9182 2.4289 1.5800 C 0 0 0 0 0 0 7.8418 2.6018 2.3709 O 0 0 0 0 0 0 6.6210 3.2567 0.5640 N 0 0 0 0 0 0 7.2330 4.4690 0.1440 C 0 0 0 0 0 0 8.2921 5.1139 0.8297 C 0 0 0 0 0 0 8.8297 6.3179 0.3332 C 0 0 0 0 0 0 8.3174 6.8899 -0.8465 C 0 0 0 0 0 0 7.2632 6.2558 -1.5303 C 0 0 0 0 0 0 6.7245 5.0529 -1.0363 C 0 0 0 0 0 0 5.2089 4.1583 -2.0320 Br 0 0 0 0 0 0 -0.5600 2.6658 -1.6188 H 0 0 0 0 0 0 0.8617 3.4136 -2.3513 H 0 0 0 0 0 0 0.1771 1.9457 -3.0515 H 0 0 0 0 0 0 3.0281 2.7712 -0.6529 H 0 0 0 0 0 0 0.5190 -1.9665 -0.2190 H 0 0 0 0 0 0 2.2476 -2.3035 -0.1236 H 0 0 0 0 0 0 1.3841 -1.7153 1.2973 H 0 0 0 0 0 0 5.7866 1.0474 2.7797 H 0 0 0 0 0 0 6.6087 0.3140 1.4015 H 0 0 0 0 0 0 5.8343 2.9546 0.0044 H 0 0 0 0 0 0 8.7111 4.7115 1.7392 H 0 0 0 0 0 0 9.6381 6.8024 0.8625 H 0 0 0 0 0 0 8.7316 7.8134 -1.2253 H 0 0 0 0 0 0 6.8645 6.6895 -2.4355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03525573 > -19.3605 > 9.46618e-05 > 1 > ZINC03525573-1076 $$$$ ZINC03526203 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.0029 0.9888 -1.9435 C 0 0 0 0 0 0 5.5983 1.1986 -2.4304 C 0 0 0 0 0 0 5.2768 1.3431 -3.8162 C 0 0 0 0 0 0 3.9407 1.5265 -4.0522 C 0 0 0 0 0 0 3.0277 1.5291 -2.5735 S 0 0 0 0 0 0 4.4804 1.2750 -1.6253 C 0 0 0 0 0 0 4.3606 1.1810 -0.1628 C 0 0 0 0 0 0 5.3280 1.0421 0.5848 O 0 0 0 0 0 0 3.0922 1.2559 0.2695 O 0 0 0 0 0 0 2.8162 1.1899 1.6663 C 0 0 0 0 0 0 1.3080 1.2758 1.9039 C 0 0 0 0 0 0 0.8973 1.3031 3.0615 O 0 0 0 0 0 0 0.5455 1.3095 0.7988 N 0 0 0 0 0 0 -0.7849 1.3918 0.6779 C 0 0 0 0 0 0 -1.5829 1.5050 1.6074 O 0 0 0 0 0 0 -1.2382 1.4075 -0.7383 C 0 0 0 0 0 0 -0.6527 0.8493 -1.8453 C 0 0 0 0 0 0 -1.4804 1.1238 -2.9674 C 0 0 0 0 0 0 -2.5600 1.8278 -2.5180 C 0 0 0 0 0 0 -2.4321 2.0041 -1.1494 N 0 0 0 0 0 0 -3.4043 2.7069 -0.3262 C 0 0 0 0 0 0 7.0946 0.0520 -1.3932 H 0 0 0 0 0 0 7.7154 0.9536 -2.7677 H 0 0 0 0 0 0 7.3143 1.7942 -1.2777 H 0 0 0 0 0 0 6.0330 1.3085 -4.5881 H 0 0 0 0 0 0 3.4387 1.6620 -5.0001 H 0 0 0 0 0 0 3.3055 2.0107 2.1941 H 0 0 0 0 0 0 3.1873 0.2551 2.0907 H 0 0 0 0 0 0 1.0540 1.2796 -0.0683 H 0 0 0 0 0 0 0.2713 0.2899 -1.8560 H 0 0 0 0 0 0 -1.3106 0.8277 -3.9930 H 0 0 0 0 0 0 -3.4164 2.2157 -3.0525 H 0 0 0 0 0 0 -2.9090 3.4815 0.2601 H 0 0 0 0 0 0 -4.1642 3.1770 -0.9506 H 0 0 0 0 0 0 -3.8932 2.0039 0.3493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03526203 > -25.2724 > 0.000167376 > 1 > ZINC03526203-1077 $$$$ ZINC03527384 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.0444 5.0995 -0.5762 C 0 0 0 0 0 0 0.8358 5.7953 -0.3723 C 0 0 0 0 0 0 -0.2566 5.1484 0.2346 C 0 0 0 0 0 0 -0.1413 3.8055 0.6381 C 0 0 0 0 0 0 1.0666 3.1087 0.4354 C 0 0 0 0 0 0 2.1704 3.7513 -0.1741 C 0 0 0 0 0 0 3.4440 3.0514 -0.4005 C 0 0 0 0 0 0 3.6397 1.8372 -0.0092 N 0 0 0 0 0 0 4.8415 1.1928 -0.2200 N 0 0 0 0 0 0 6.0810 1.6847 -0.0176 C 0 0 0 0 0 0 6.3975 2.8320 0.3049 O 0 0 0 0 0 0 7.0925 0.5694 -0.2568 C 0 0 0 0 0 0 7.9174 0.2485 1.0106 C 0 0 0 0 0 0 8.9152 -0.8985 0.7645 C 0 0 0 0 0 0 9.8352 -0.5903 -0.4291 C 0 0 0 0 0 0 9.0265 -0.2694 -1.6975 C 0 0 0 0 0 0 8.0287 0.8769 -1.4479 C 0 0 0 0 0 0 6.1703 -0.5026 -0.5720 N 0 0 0 0 0 0 4.8932 -0.1167 -0.5280 C 0 0 0 0 0 0 3.9415 -0.8618 -0.7498 O 0 0 0 0 0 0 -1.9868 6.1466 0.5251 Br 0 0 0 0 0 0 2.8752 5.6106 -1.0416 H 0 0 0 0 0 0 0.7430 6.8265 -0.6797 H 0 0 0 0 0 0 -0.9816 3.3111 1.1031 H 0 0 0 0 0 0 1.1377 2.0768 0.7499 H 0 0 0 0 0 0 4.2332 3.5957 -0.9217 H 0 0 0 0 0 0 8.4666 1.1398 1.3203 H 0 0 0 0 0 0 7.2607 -0.0022 1.8455 H 0 0 0 0 0 0 8.3756 -1.8288 0.5836 H 0 0 0 0 0 0 9.5151 -1.0644 1.6602 H 0 0 0 0 0 0 10.4996 -1.4353 -0.6149 H 0 0 0 0 0 0 10.4790 0.2559 -0.1836 H 0 0 0 0 0 0 8.4934 -1.1608 -2.0301 H 0 0 0 0 0 0 9.7036 0.0005 -2.5089 H 0 0 0 0 0 0 7.4511 1.0707 -2.3533 H 0 0 0 0 0 0 8.5830 1.7953 -1.2445 H 0 0 0 0 0 0 6.4553 -1.4449 -0.7815 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 M END > ZINC03527384 > 39.0554 > 7.71771e-05 > 1 > ZINC03527384-1078 $$$$ ZINC03527386 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.0412 5.1010 -0.5727 C 0 0 0 0 0 0 0.8330 5.7972 -0.3684 C 0 0 0 0 0 0 -0.2597 5.1509 0.2394 C 0 0 0 0 0 0 -0.1440 3.8077 0.6432 C 0 0 0 0 0 0 1.0639 3.1108 0.4399 C 0 0 0 0 0 0 2.1673 3.7530 -0.1704 C 0 0 0 0 0 0 3.4407 3.0529 -0.3974 C 0 0 0 0 0 0 3.6367 1.8387 -0.0061 N 0 0 0 0 0 0 4.8383 1.1942 -0.2178 N 0 0 0 0 0 0 6.0781 1.6863 -0.0171 C 0 0 0 0 0 0 6.3951 2.8337 0.3045 O 0 0 0 0 0 0 7.0893 0.5708 -0.2570 C 0 0 0 0 0 0 7.9157 0.2505 1.0096 C 0 0 0 0 0 0 8.9133 -0.8965 0.7629 C 0 0 0 0 0 0 9.8318 -0.5888 -0.4319 C 0 0 0 0 0 0 9.0215 -0.2686 -1.6996 C 0 0 0 0 0 0 8.0240 0.8778 -1.4493 C 0 0 0 0 0 0 6.1668 -0.5014 -0.5706 N 0 0 0 0 0 0 4.8897 -0.1154 -0.5252 C 0 0 0 0 0 0 3.9379 -0.8608 -0.7455 O 0 0 0 0 0 0 -1.7373 6.0037 0.4882 Cl 0 0 0 0 0 0 2.8718 5.6117 -1.0387 H 0 0 0 0 0 0 0.7423 6.8284 -0.6769 H 0 0 0 0 0 0 -0.9828 3.3117 1.1091 H 0 0 0 0 0 0 1.1350 2.0790 0.7547 H 0 0 0 0 0 0 4.2294 3.5971 -0.9193 H 0 0 0 0 0 0 8.4652 1.1421 1.3182 H 0 0 0 0 0 0 7.2600 0.0003 1.8454 H 0 0 0 0 0 0 8.3734 -1.8269 0.5830 H 0 0 0 0 0 0 9.5142 -1.0620 1.6579 H 0 0 0 0 0 0 10.4961 -1.4339 -0.6182 H 0 0 0 0 0 0 10.4759 0.2575 -0.1877 H 0 0 0 0 0 0 8.4881 -1.1602 -2.0311 H 0 0 0 0 0 0 9.6977 0.0009 -2.5119 H 0 0 0 0 0 0 7.4453 1.0712 -2.3541 H 0 0 0 0 0 0 8.5785 1.7963 -1.2470 H 0 0 0 0 0 0 6.4515 -1.4438 -0.7799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 M END > ZINC03527386 > 39.1107 > 0.000125022 > 1 > ZINC03527386-1079 $$$$ ZINC03527398 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.1562 5.8501 0.2348 C 0 0 0 0 0 0 0.0824 5.2537 -0.0493 C 0 0 0 0 0 0 0.1793 3.8551 -0.1627 C 0 0 0 0 0 0 -0.9598 3.0232 0.0024 C 0 0 0 0 0 0 -2.2166 3.6368 0.2800 C 0 0 0 0 0 0 -2.2955 5.0432 0.3994 C 0 0 0 0 0 0 -3.4796 2.8918 0.4662 C 0 0 0 0 0 0 -3.6653 1.6803 0.0611 N 0 0 0 0 0 0 -4.8628 1.0217 0.2471 N 0 0 0 0 0 0 -6.1056 1.5086 0.0536 C 0 0 0 0 0 0 -6.4325 2.6621 -0.2360 O 0 0 0 0 0 0 -7.1078 0.3775 0.2539 C 0 0 0 0 0 0 -7.9243 0.0881 -1.0264 C 0 0 0 0 0 0 -8.9129 -1.0746 -0.8202 C 0 0 0 0 0 0 -9.8408 -0.8112 0.3780 C 0 0 0 0 0 0 -9.0404 -0.5222 1.6594 C 0 0 0 0 0 0 -8.0519 0.6400 1.4496 C 0 0 0 0 0 0 -6.1775 -0.6954 0.5404 N 0 0 0 0 0 0 -4.9035 -0.2974 0.5138 C 0 0 0 0 0 0 -3.9477 -1.0432 0.7162 O 0 0 0 0 0 0 -0.8965 1.6446 -0.0765 O 0 0 0 0 0 0 0.2601 0.9856 -0.3472 C 0 0 0 0 0 0 0.7618 1.3319 -1.5593 F 0 0 0 0 0 0 1.1991 1.2104 0.6060 F 0 0 0 0 0 0 -1.2337 6.9246 0.3237 H 0 0 0 0 0 0 0.9626 5.8672 -0.1782 H 0 0 0 0 0 0 1.1528 3.4407 -0.3755 H 0 0 0 0 0 0 -3.2431 5.5184 0.6107 H 0 0 0 0 0 0 -4.2894 3.4203 0.9707 H 0 0 0 0 0 0 -8.4799 0.9837 -1.3114 H 0 0 0 0 0 0 -7.2615 -0.1311 -1.8654 H 0 0 0 0 0 0 -8.3656 -2.0051 -0.6652 H 0 0 0 0 0 0 -9.5072 -1.2184 -1.7233 H 0 0 0 0 0 0 -10.4984 -1.6673 0.5348 H 0 0 0 0 0 0 -10.4910 0.0365 0.1556 H 0 0 0 0 0 0 -8.5007 -1.4186 1.9669 H 0 0 0 0 0 0 -9.7233 -0.2834 2.4756 H 0 0 0 0 0 0 -7.4797 0.8109 2.3630 H 0 0 0 0 0 0 -8.6134 1.5593 1.2719 H 0 0 0 0 0 0 -6.4545 -1.6464 0.7188 H 0 0 0 0 0 0 0.0548 -0.0838 -0.3656 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 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 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 41 1 0 0 0 M END > ZINC03527398 > 44.7974 > 8.00826e-05 > 1 > ZINC03527398-1080 $$$$ ZINC03529591 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.4490 -8.4927 5.9229 C 0 0 0 0 0 0 8.6493 -7.1451 5.2601 C 0 0 0 0 0 0 8.9105 -6.0045 6.0446 C 0 0 0 0 0 0 9.1027 -4.7432 5.4421 C 0 0 0 0 0 0 9.0590 -4.6322 4.0259 C 0 0 0 0 0 0 8.7690 -5.7740 3.2440 C 0 0 0 0 0 0 8.5738 -7.0243 3.8590 C 0 0 0 0 0 0 8.6491 -5.6567 1.5223 Cl 0 0 0 0 0 0 9.2291 -3.3998 3.3466 N 0 0 0 0 0 0 10.3448 -2.6547 3.3147 C 0 0 0 0 0 0 11.3151 -2.8462 4.0439 O 0 0 0 0 0 0 10.3576 -1.4846 2.3302 C 0 0 0 0 0 0 9.4513 -1.7450 1.2624 O 0 0 0 0 0 0 9.2600 -0.8116 0.3161 C 0 0 0 0 0 0 9.8068 0.2912 0.3325 O 0 0 0 0 0 0 8.3051 -1.2444 -0.7425 C 0 0 0 0 0 0 7.7647 -2.5631 -0.7745 C 0 0 0 0 0 0 6.8590 -2.9554 -1.7871 C 0 0 0 0 0 0 6.5111 -2.0052 -2.7583 C 0 0 0 0 0 0 7.0301 -0.7283 -2.7379 C 0 0 0 0 0 0 7.9309 -0.3133 -1.7451 C 0 0 0 0 0 0 6.5342 -0.0195 -3.7831 O 0 0 0 0 0 0 5.6808 -0.8972 -4.4719 C 0 0 0 0 0 0 5.6731 -2.1398 -3.8168 O 0 0 0 0 0 0 9.3326 -3.5410 6.3436 C 0 0 0 0 0 0 7.9359 -8.3823 6.8787 H 0 0 0 0 0 0 7.8511 -9.1549 5.2959 H 0 0 0 0 0 0 9.4127 -8.9695 6.1039 H 0 0 0 0 0 0 8.9584 -6.0971 7.1205 H 0 0 0 0 0 0 8.3662 -7.8894 3.2465 H 0 0 0 0 0 0 8.5895 -3.2143 2.5883 H 0 0 0 0 0 0 11.3700 -1.3493 1.9449 H 0 0 0 0 0 0 10.0785 -0.5758 2.8664 H 0 0 0 0 0 0 8.0424 -3.2929 -0.0289 H 0 0 0 0 0 0 6.4486 -3.9540 -1.8175 H 0 0 0 0 0 0 8.3233 0.6938 -1.7534 H 0 0 0 0 0 0 6.0367 -1.0252 -5.4949 H 0 0 0 0 0 0 4.6707 -0.4865 -4.4901 H 0 0 0 0 0 0 8.8668 -2.6434 5.9377 H 0 0 0 0 0 0 8.9110 -3.7083 7.3348 H 0 0 0 0 0 0 10.4006 -3.3556 6.4600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 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 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03529591 > 2.02754 > 9.02349e-05 > 1 > ZINC03529591-1081 $$$$ ZINC03529608 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6553 2.2201 -1.9083 C 0 0 0 0 0 0 0.2294 3.2197 -1.4474 C 0 0 0 0 0 0 0.6387 3.1832 -0.1047 C 0 0 0 0 0 0 0.1904 2.1909 0.7551 C 0 0 0 0 0 0 -0.6896 1.1878 0.3154 C 0 0 0 0 0 0 -1.1233 1.2008 -1.0321 C 0 0 0 0 0 0 -2.0078 0.1590 -1.4225 N 0 0 0 0 0 0 -2.6684 -0.0504 -2.5764 C 0 0 0 0 0 0 -2.6131 0.6820 -3.5609 O 0 0 0 0 0 0 -3.5511 -1.3013 -2.6352 C 0 0 0 0 0 0 -3.5181 -1.9797 -1.3834 O 0 0 0 0 0 0 -4.2258 -3.1029 -1.2168 C 0 0 0 0 0 0 -4.9298 -3.6258 -2.0792 O 0 0 0 0 0 0 -4.0718 -3.6554 0.1248 C 0 0 0 0 0 0 -4.6200 -4.7783 0.6917 C 0 0 0 0 0 0 -4.1340 -4.8465 2.0288 C 0 0 0 0 0 0 -3.3292 -3.7552 2.1603 C 0 0 0 0 0 0 -3.2688 -3.0130 1.0277 O 0 0 0 0 0 0 -2.3190 -3.2579 3.8352 Br 0 0 0 0 0 0 0.7633 2.3547 2.1361 C 0 0 0 0 0 0 1.4809 3.7249 2.0769 C 0 0 0 0 0 0 1.5690 4.1401 0.5883 C 0 0 0 0 0 0 -0.9559 2.2594 -2.9437 H 0 0 0 0 0 0 0.5818 3.9919 -2.1153 H 0 0 0 0 0 0 -1.0229 0.4264 1.0055 H 0 0 0 0 0 0 -2.1992 -0.5423 -0.7223 H 0 0 0 0 0 0 -4.5713 -1.0023 -2.8830 H 0 0 0 0 0 0 -3.1893 -1.9511 -3.4341 H 0 0 0 0 0 0 -5.2912 -5.4635 0.1932 H 0 0 0 0 0 0 -4.3413 -5.5861 2.7882 H 0 0 0 0 0 0 -0.0168 2.3298 2.8978 H 0 0 0 0 0 0 1.4686 1.5462 2.3316 H 0 0 0 0 0 0 0.8615 4.4562 2.5976 H 0 0 0 0 0 0 2.4511 3.7185 2.5743 H 0 0 0 0 0 0 2.5785 4.0065 0.1980 H 0 0 0 0 0 0 1.2668 5.1758 0.4293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03529608 > 1.12811 > 0.000101565 > 1 > ZINC03529608-1082 $$$$ ZINC03530533 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4314 -1.8562 -1.9754 C 0 0 0 0 0 0 -2.8380 -0.4326 -1.5697 C 0 0 1 0 0 0 -2.8170 0.1913 -2.4645 H 0 0 0 0 0 0 -4.2686 -0.4001 -0.9957 C 0 0 0 0 0 0 -4.5649 0.9349 -0.3017 C 0 0 0 0 0 0 -3.5944 1.1704 0.8669 C 0 0 0 0 0 0 -2.1486 0.8937 0.4857 C 0 0 0 0 0 0 -1.8245 0.1796 -0.6130 C 0 0 0 0 0 0 -1.2277 1.4525 1.3570 N 0 0 0 0 0 0 0.1489 1.3259 1.1986 N 0 0 0 0 0 0 0.9995 1.8960 2.0590 C 0 0 0 0 0 0 0.6101 2.5561 3.0224 O 0 0 0 0 0 0 2.4965 1.6990 1.8052 C 0 0 0 0 0 0 2.6891 0.8962 0.6403 O 0 0 0 0 0 0 3.9797 0.6088 0.2536 C 0 0 0 0 0 0 5.1375 1.0609 0.9365 C 0 0 0 0 0 0 6.4210 0.7168 0.4675 C 0 0 0 0 0 0 6.5630 -0.0796 -0.6844 C 0 0 0 0 0 0 5.4199 -0.5320 -1.3674 C 0 0 0 0 0 0 4.1380 -0.1881 -0.8987 C 0 0 0 0 0 0 5.6179 -1.6746 -3.0201 Br 0 0 0 0 0 0 -2.3984 -2.5209 -1.1114 H 0 0 0 0 0 0 -3.1384 -2.2768 -2.6912 H 0 0 0 0 0 0 -1.4464 -1.8692 -2.4431 H 0 0 0 0 0 0 -4.9937 -0.5798 -1.7906 H 0 0 0 0 0 0 -4.3985 -1.2082 -0.2741 H 0 0 0 0 0 0 -4.4738 1.7474 -1.0239 H 0 0 0 0 0 0 -5.5938 0.9548 0.0589 H 0 0 0 0 0 0 -3.8549 0.5012 1.6881 H 0 0 0 0 0 0 -3.7023 2.1887 1.2434 H 0 0 0 0 0 0 -0.7905 0.0151 -0.8742 H 0 0 0 0 0 0 -1.5198 1.9909 2.1668 H 0 0 0 0 0 0 0.4761 0.7826 0.4130 H 0 0 0 0 0 0 2.9570 2.6798 1.6786 H 0 0 0 0 0 0 2.9348 1.2190 2.6815 H 0 0 0 0 0 0 5.0713 1.6733 1.8233 H 0 0 0 0 0 0 7.2988 1.0647 0.9927 H 0 0 0 0 0 0 7.5454 -0.3454 -1.0470 H 0 0 0 0 0 0 3.2686 -0.5419 -1.4322 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 M END > ZINC03530533 > 2_S_8_4_1_3 > 5.84113 > 0.000126313 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03530533-1083 $$$$ ZINC03530535 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.6713 10.3256 -2.9382 C 0 0 0 0 0 0 4.0152 10.6182 -1.4711 C 0 0 2 0 0 0 3.2232 11.2445 -1.0580 H 0 0 0 0 0 0 5.3465 11.3867 -1.3498 C 0 0 0 0 0 0 5.8549 11.4041 0.0968 C 0 0 0 0 0 0 6.1000 9.9750 0.6071 C 0 0 0 0 0 0 4.9441 9.0391 0.2904 C 0 0 0 0 0 0 4.0134 9.3438 -0.6385 C 0 0 0 0 0 0 4.9435 7.8803 1.0498 N 0 0 0 0 0 0 3.9773 6.8865 0.9276 N 0 0 0 0 0 0 4.0116 5.7909 1.6939 C 0 0 0 0 0 0 4.8897 5.6113 2.5377 O 0 0 0 0 0 0 2.9077 4.7504 1.4855 C 0 0 0 0 0 0 2.0207 5.1851 0.4542 O 0 0 0 0 0 0 0.9587 4.3720 0.1244 C 0 0 0 0 0 0 0.1017 4.8271 -0.8986 C 0 0 0 0 0 0 -1.0099 4.0620 -1.3024 C 0 0 0 0 0 0 -1.2751 2.8269 -0.6820 C 0 0 0 0 0 0 -0.4281 2.3611 0.3399 C 0 0 0 0 0 0 0.6831 3.1264 0.7432 C 0 0 0 0 0 0 -0.8064 0.5897 1.2315 Br 0 0 0 0 0 0 2.6981 9.8421 -3.0285 H 0 0 0 0 0 0 3.6350 11.2452 -3.5232 H 0 0 0 0 0 0 4.4127 9.6697 -3.3962 H 0 0 0 0 0 0 6.1036 10.9215 -1.9832 H 0 0 0 0 0 0 5.2237 12.4062 -1.7177 H 0 0 0 0 0 0 6.7731 11.9879 0.1692 H 0 0 0 0 0 0 5.1212 11.9003 0.7335 H 0 0 0 0 0 0 6.2971 9.9895 1.6801 H 0 0 0 0 0 0 6.9935 9.5726 0.1278 H 0 0 0 0 0 0 3.1904 8.6725 -0.8297 H 0 0 0 0 0 0 5.6611 7.6989 1.7449 H 0 0 0 0 0 0 3.2559 7.0248 0.2350 H 0 0 0 0 0 0 2.3719 4.6224 2.4271 H 0 0 0 0 0 0 3.3742 3.8009 1.2188 H 0 0 0 0 0 0 0.2993 5.7744 -1.3793 H 0 0 0 0 0 0 -1.6584 4.4227 -2.0876 H 0 0 0 0 0 0 -2.1257 2.2346 -0.9864 H 0 0 0 0 0 0 1.3048 2.7298 1.5307 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 M END > ZINC03530535 > 2_R_8_4_1_3 > 5.87532 > 0.000123761 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03530535-1084 $$$$ ZINC03532144 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 12.5365 5.4479 -0.0496 C 0 0 0 0 0 0 11.8707 4.6296 -0.9817 C 0 0 0 0 0 0 10.5078 4.8448 -1.2640 C 0 0 0 0 0 0 9.7985 5.8775 -0.6120 C 0 0 0 0 0 0 10.4733 6.6988 0.3157 C 0 0 0 0 0 0 11.8365 6.4835 0.5981 C 0 0 0 0 0 0 8.4995 6.1170 -0.8699 N 0 0 0 0 0 0 7.4095 5.3162 -1.1938 C 0 0 0 0 0 0 7.4598 3.9965 -1.4020 N 0 0 0 0 0 0 6.2137 3.4695 -1.7098 N 0 0 0 0 0 0 5.2561 4.4054 -1.7188 C 0 0 0 0 0 0 5.8149 6.0322 -1.3547 S 0 0 0 0 0 0 3.5559 4.1071 -2.0715 S 0 0 0 0 0 0 3.5580 2.2886 -2.0349 C 0 0 0 0 0 0 2.1489 1.7152 -2.2318 C 0 0 1 0 0 0 1.7255 2.1338 -3.1469 H 0 0 0 0 0 0 2.1545 0.1777 -2.3257 C 0 0 0 0 0 0 0.7234 -0.3620 -2.4405 C 0 0 0 0 0 0 -0.1320 0.1977 -1.2979 C 0 0 0 0 0 0 -0.0205 1.7293 -1.2441 C 0 0 0 0 0 0 1.3472 2.1033 -1.1180 O 0 0 0 0 0 0 13.5821 5.2814 0.1671 H 0 0 0 0 0 0 12.4034 3.8350 -1.4833 H 0 0 0 0 0 0 10.0177 4.2103 -1.9880 H 0 0 0 0 0 0 9.9540 7.4965 0.8259 H 0 0 0 0 0 0 12.3449 7.1131 1.3135 H 0 0 0 0 0 0 8.2157 7.0521 -0.6263 H 0 0 0 0 0 0 3.9689 1.9474 -1.0838 H 0 0 0 0 0 0 4.2201 1.9262 -2.8220 H 0 0 0 0 0 0 2.6330 -0.2410 -1.4392 H 0 0 0 0 0 0 2.7459 -0.1471 -3.1825 H 0 0 0 0 0 0 0.7230 -1.4522 -2.4192 H 0 0 0 0 0 0 0.2951 -0.0651 -3.3988 H 0 0 0 0 0 0 0.2026 -0.2211 -0.3479 H 0 0 0 0 0 0 -1.1735 -0.1007 -1.4214 H 0 0 0 0 0 0 -0.4554 2.1864 -2.1343 H 0 0 0 0 0 0 -0.5719 2.1161 -0.3868 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 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 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03532144 > 15_R_21_14_17_16 > -0.837507 > 0.000124702 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC03532144-1085 $$$$ ZINC03532145 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.6560 -11.7130 0.6422 C 0 0 0 0 0 0 0.8780 -10.6049 -0.1972 C 0 0 0 0 0 0 1.3806 -9.4029 0.3378 C 0 0 0 0 0 0 1.6604 -9.2982 1.7182 C 0 0 0 0 0 0 1.4427 -10.4148 2.5528 C 0 0 0 0 0 0 0.9400 -11.6170 2.0177 C 0 0 0 0 0 0 2.1538 -8.1682 2.2575 N 0 0 0 0 0 0 1.9864 -6.8125 1.9957 C 0 0 0 0 0 0 1.2626 -6.3069 0.9919 N 0 0 0 0 0 0 1.2808 -4.9195 0.9833 N 0 0 0 0 0 0 2.0178 -4.4164 1.9817 C 0 0 0 0 0 0 2.7529 -5.6203 3.0313 S 0 0 0 0 0 0 2.2631 -2.6991 2.2897 S 0 0 0 0 0 0 1.5527 -2.0168 0.7607 C 0 0 0 0 0 0 1.6995 -0.4910 0.6981 C 0 0 2 0 0 0 1.2755 -0.0611 1.6076 H 0 0 0 0 0 0 0.9935 0.1111 -0.5315 C 0 0 0 0 0 0 1.2304 1.6249 -0.6032 C 0 0 0 0 0 0 2.7343 1.9153 -0.5333 C 0 0 0 0 0 0 3.3594 1.2196 0.6858 C 0 0 0 0 0 0 3.0887 -0.1767 0.6284 O 0 0 0 0 0 0 0.2697 -12.6347 0.2309 H 0 0 0 0 0 0 0.6643 -10.6737 -1.2537 H 0 0 0 0 0 0 1.5510 -8.5671 -0.3249 H 0 0 0 0 0 0 1.6511 -10.3611 3.6112 H 0 0 0 0 0 0 0.7712 -12.4658 2.6639 H 0 0 0 0 0 0 2.6267 -8.3235 3.1331 H 0 0 0 0 0 0 0.4981 -2.2908 0.7153 H 0 0 0 0 0 0 2.0431 -2.4733 -0.1000 H 0 0 0 0 0 0 -0.0762 -0.0980 -0.4940 H 0 0 0 0 0 0 1.3726 -0.3616 -1.4386 H 0 0 0 0 0 0 0.8043 2.0356 -1.5190 H 0 0 0 0 0 0 0.7231 2.1155 0.2285 H 0 0 0 0 0 0 3.2213 1.5570 -1.4411 H 0 0 0 0 0 0 2.9121 2.9901 -0.4868 H 0 0 0 0 0 0 2.9761 1.6396 1.6172 H 0 0 0 0 0 0 4.4394 1.3691 0.6907 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 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 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03532145 > 15_S_21_14_17_16 > -0.83211 > 0.000127472 > 1 > 15_S_21_14_17_16 > 15_S_21_14_17_16 > ZINC03532145-1086 $$$$ ZINC03537194 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0100 2.0834 4.7732 C 0 0 0 0 0 0 -0.4041 2.3998 6.0880 C 0 0 0 0 0 0 -1.7648 2.5917 6.3898 C 0 0 0 0 0 0 -2.7319 2.4629 5.3764 C 0 0 0 0 0 0 -2.3406 2.1468 4.0607 C 0 0 0 0 0 0 -0.9715 1.9648 3.7461 C 0 0 0 0 0 0 -0.5019 1.6245 2.4484 N 0 0 0 0 0 0 -1.0986 1.8033 1.2581 C 0 0 0 0 0 0 -2.1969 2.3372 1.1023 O 0 0 0 0 0 0 -0.3085 1.3064 0.0438 C 0 0 0 0 0 0 -0.9525 1.7245 -1.2047 N 0 0 0 0 0 0 -0.6243 2.8334 -1.8742 C 0 0 0 0 0 0 0.1870 3.6808 -1.5022 O 0 0 0 0 0 0 -1.3202 2.9007 -3.2367 C 0 0 1 0 0 0 -1.8669 3.8395 -3.3305 H 0 0 0 0 0 0 -0.2457 2.7830 -4.3526 C 0 0 0 0 0 0 -0.7530 2.1070 -5.6307 C 0 0 0 0 0 0 -1.3296 0.7277 -5.3014 C 0 0 0 0 0 0 -2.5613 0.8787 -4.4029 C 0 0 0 0 0 0 -2.3083 1.7148 -3.1244 C 0 0 1 0 0 0 -3.2753 2.1045 -2.8023 H 0 0 0 0 0 0 -1.7889 0.9577 -1.9067 C 0 0 0 0 0 0 -2.1233 -0.1939 -1.6292 O 0 0 0 0 0 0 -2.2453 2.9775 8.0003 Cl 0 0 0 0 0 0 1.0400 1.9418 4.5631 H 0 0 0 0 0 0 0.3365 2.4963 6.8681 H 0 0 0 0 0 0 -3.7771 2.6041 5.6085 H 0 0 0 0 0 0 -3.1106 2.0421 3.3109 H 0 0 0 0 0 0 0.4299 1.2450 2.4074 H 0 0 0 0 0 0 -0.2331 0.2188 0.0926 H 0 0 0 0 0 0 0.7118 1.6905 0.0924 H 0 0 0 0 0 0 0.1362 3.7771 -4.5895 H 0 0 0 0 0 0 0.6197 2.2183 -3.9979 H 0 0 0 0 0 0 -1.5091 2.7282 -6.1135 H 0 0 0 0 0 0 0.0663 2.0069 -6.3442 H 0 0 0 0 0 0 -1.6070 0.2102 -6.2209 H 0 0 0 0 0 0 -0.5767 0.1067 -4.8132 H 0 0 0 0 0 0 -3.3540 1.3589 -4.9778 H 0 0 0 0 0 0 -2.9502 -0.1074 -4.1425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03537194 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -17.0854 > 0.000152422 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03537194-1087 $$$$ ZINC03537195 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.7865 0.9215 -4.8541 C 0 0 0 0 0 0 -1.2096 1.2296 -6.1618 C 0 0 0 0 0 0 -2.0470 2.3369 -6.3899 C 0 0 0 0 0 0 -2.4578 3.1386 -5.3095 C 0 0 0 0 0 0 -2.0364 2.8327 -4.0007 C 0 0 0 0 0 0 -1.2037 1.7120 -3.7612 C 0 0 0 0 0 0 -0.7215 1.3517 -2.4734 N 0 0 0 0 0 0 -1.2132 1.6711 -1.2647 C 0 0 0 0 0 0 -2.2301 2.3399 -1.0805 O 0 0 0 0 0 0 -0.4316 1.1188 -0.0689 C 0 0 0 0 0 0 -0.9970 1.6009 1.1928 N 0 0 0 0 0 0 -0.5476 2.6802 1.8508 C 0 0 0 0 0 0 0.2850 3.4926 1.4515 O 0 0 0 0 0 0 -1.1362 2.6964 3.2549 C 0 0 1 0 0 0 -0.3870 2.1987 3.8742 H 0 0 0 0 0 0 -1.5513 3.9869 3.9642 C 0 0 0 0 0 0 -2.0820 3.5796 5.3658 C 0 0 0 0 0 0 -3.1477 2.4432 5.3358 C 0 0 0 0 0 0 -2.7589 1.2336 4.4427 C 0 0 0 0 0 0 -2.3463 1.8016 3.0829 C 0 0 2 0 0 0 -3.1863 2.3764 2.6863 H 0 0 0 0 0 0 -1.8970 0.9262 1.9232 C 0 0 0 0 0 0 -2.3314 -0.2034 1.7041 O 0 0 0 0 0 0 -2.5627 2.7133 -7.9917 Cl 0 0 0 0 0 0 -0.1448 0.0662 -4.7015 H 0 0 0 0 0 0 -0.8929 0.6172 -6.9931 H 0 0 0 0 0 0 -3.0957 3.9924 -5.4844 H 0 0 0 0 0 0 -2.3595 3.4778 -3.1973 H 0 0 0 0 0 0 0.0729 0.7330 -2.4630 H 0 0 0 0 0 0 -0.4506 0.0282 -0.1034 H 0 0 0 0 0 0 0.6147 1.4174 -0.1539 H 0 0 0 0 0 0 -2.3185 4.5130 3.3941 H 0 0 0 0 0 0 -0.7022 4.6660 4.0550 H 0 0 0 0 0 0 -2.4890 4.4543 5.8751 H 0 0 0 0 0 0 -1.2401 3.2485 5.9758 H 0 0 0 0 0 0 -4.0869 2.8601 4.9687 H 0 0 0 0 0 0 -3.3536 2.1022 6.3513 H 0 0 0 0 0 0 -3.6015 0.5493 4.3325 H 0 0 0 0 0 0 -1.9435 0.6636 4.8900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03537195 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -8.89002 > 0.000136345 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03537195-1088 $$$$ ZINC03537196 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0196 0.7431 -4.7668 C 0 0 0 0 0 0 -1.5070 0.9724 -6.0683 C 0 0 0 0 0 0 -2.1875 2.1671 -6.3666 C 0 0 0 0 0 0 -2.3769 3.1345 -5.3630 C 0 0 0 0 0 0 -1.8909 2.9078 -4.0606 C 0 0 0 0 0 0 -1.2159 1.7019 -3.7492 C 0 0 0 0 0 0 -0.6797 1.4105 -2.4654 N 0 0 0 0 0 0 -1.0174 1.9236 -1.2706 C 0 0 0 0 0 0 -1.9046 2.7589 -1.0965 O 0 0 0 0 0 0 -0.2238 1.3895 -0.0746 C 0 0 0 0 0 0 -0.8594 1.7777 1.1861 N 0 0 0 0 0 0 -0.5090 2.8495 1.9124 C 0 0 0 0 0 0 0.4216 3.6227 1.6914 O 0 0 0 0 0 0 -1.4818 2.9977 3.0721 C 0 0 2 0 0 0 -2.2964 3.6066 2.6735 H 0 0 0 0 0 0 -1.0760 3.5765 4.4294 C 0 0 0 0 0 0 -2.3459 3.5589 5.3233 C 0 0 0 0 0 0 -3.0791 2.1845 5.3592 C 0 0 0 0 0 0 -3.2948 1.5454 3.9602 C 0 0 0 0 0 0 -1.9396 1.5647 3.2500 C 0 0 1 0 0 0 -1.2270 1.0179 3.8711 H 0 0 0 0 0 0 -1.7357 1.0076 1.8479 C 0 0 0 0 0 0 -2.2370 -0.0436 1.4519 O 0 0 0 0 0 0 -2.7820 2.4466 -7.9609 Cl 0 0 0 0 0 0 -0.5014 -0.1815 -4.5591 H 0 0 0 0 0 0 -1.3601 0.2322 -6.8410 H 0 0 0 0 0 0 -2.8941 4.0544 -5.5925 H 0 0 0 0 0 0 -2.0420 3.6776 -3.3186 H 0 0 0 0 0 0 0.0106 0.6780 -2.4373 H 0 0 0 0 0 0 -0.1490 0.3027 -0.1402 H 0 0 0 0 0 0 0.7948 1.7776 -0.1261 H 0 0 0 0 0 0 -0.6993 4.5940 4.3149 H 0 0 0 0 0 0 -0.2737 2.9897 4.8786 H 0 0 0 0 0 0 -3.0431 4.3127 4.9536 H 0 0 0 0 0 0 -2.0887 3.8677 6.3374 H 0 0 0 0 0 0 -4.0379 2.2905 5.8685 H 0 0 0 0 0 0 -2.4943 1.4963 5.9715 H 0 0 0 0 0 0 -4.0399 2.1005 3.3883 H 0 0 0 0 0 0 -3.6646 0.5234 4.0552 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03537196 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -8.90389 > 0.000115628 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03537196-1089 $$$$ ZINC03537197 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0098 2.0837 4.7731 C 0 0 0 0 0 0 -0.4038 2.4002 6.0879 C 0 0 0 0 0 0 -1.7645 2.5919 6.3899 C 0 0 0 0 0 0 -2.7317 2.4630 5.3766 C 0 0 0 0 0 0 -2.3406 2.1469 4.0609 C 0 0 0 0 0 0 -0.9714 1.9649 3.7462 C 0 0 0 0 0 0 -0.5019 1.6246 2.4484 N 0 0 0 0 0 0 -1.0988 1.8031 1.2581 C 0 0 0 0 0 0 -2.1972 2.3368 1.1024 O 0 0 0 0 0 0 -0.3088 1.3061 0.0438 C 0 0 0 0 0 0 -0.9530 1.7240 -1.2046 N 0 0 0 0 0 0 -1.7892 0.9573 -1.9070 C 0 0 0 0 0 0 -2.1236 -0.1944 -1.6297 O 0 0 0 0 0 0 -2.3084 1.7146 -3.1246 C 0 0 2 0 0 0 -3.2756 2.1042 -2.8026 H 0 0 0 0 0 0 -2.5613 0.8787 -4.4033 C 0 0 0 0 0 0 -1.3294 0.7279 -5.3016 C 0 0 0 0 0 0 -0.7527 2.1072 -5.6306 C 0 0 0 0 0 0 -0.2456 2.7830 -4.3522 C 0 0 0 0 0 0 -1.3204 2.9006 -3.2365 C 0 0 2 0 0 0 -1.8670 3.8393 -3.3302 H 0 0 0 0 0 0 -0.6246 2.8330 -1.8739 C 0 0 0 0 0 0 0.1866 3.6803 -1.5016 O 0 0 0 0 0 0 -2.2449 2.9778 8.0004 Cl 0 0 0 0 0 0 1.0401 1.9421 4.5629 H 0 0 0 0 0 0 0.3369 2.4967 6.8679 H 0 0 0 0 0 0 -3.7769 2.6042 5.6087 H 0 0 0 0 0 0 -3.1106 2.0421 3.3111 H 0 0 0 0 0 0 0.4299 1.2452 2.4073 H 0 0 0 0 0 0 -0.2334 0.2186 0.0927 H 0 0 0 0 0 0 0.7115 1.6902 0.0923 H 0 0 0 0 0 0 -3.3538 1.3591 -4.9783 H 0 0 0 0 0 0 -2.9502 -0.1074 -4.1432 H 0 0 0 0 0 0 -1.6066 0.2106 -6.2213 H 0 0 0 0 0 0 -0.5766 0.1068 -4.8134 H 0 0 0 0 0 0 -1.5087 2.7285 -6.1134 H 0 0 0 0 0 0 0.0666 2.0073 -6.3440 H 0 0 0 0 0 0 0.1363 3.7772 -4.5889 H 0 0 0 0 0 0 0.6197 2.2183 -3.9975 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03537197 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -17.0858 > 8.85402e-05 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03537197-1090 $$$$ ZINC03548503 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.9310 1.4087 -0.2211 C 0 0 0 0 0 0 -1.2670 2.7557 0.0190 C 0 0 0 0 0 0 -0.2962 3.7760 -0.1393 C 0 0 0 0 0 0 1.0048 3.4198 -0.5584 C 0 0 0 0 0 0 1.3391 2.0731 -0.7977 C 0 0 0 0 0 0 0.3724 1.0662 -0.6275 C 0 0 0 0 0 0 2.5921 1.7484 -1.1935 F 0 0 0 0 0 0 -0.5584 5.1604 0.0684 N 0 0 0 0 0 0 -1.5807 5.7514 0.7122 C 0 0 0 0 0 0 -2.4996 5.1533 1.2651 O 0 0 0 0 0 0 -1.5566 7.2810 0.7528 C 0 0 0 0 0 0 -2.8585 7.8919 0.1934 C 0 0 0 0 0 0 -2.7822 9.3549 0.0758 N 0 0 0 0 0 0 -2.1875 9.9934 -0.9396 C 0 0 0 0 0 0 -1.5630 9.4583 -1.8551 O 0 0 0 0 0 0 -2.4001 11.5068 -0.8614 C 0 0 1 0 0 0 -1.4457 12.0259 -0.9530 H 0 0 0 0 0 0 -3.3622 11.9335 -2.0037 C 0 0 0 0 0 0 -4.2296 13.1484 -1.6578 C 0 0 0 0 0 0 -5.0165 12.8825 -0.3718 C 0 0 0 0 0 0 -4.0512 12.7186 0.8067 C 0 0 0 0 0 0 -2.9535 11.6515 0.5759 C 0 0 1 0 0 0 -2.1239 11.9015 1.2390 H 0 0 0 0 0 0 -3.3134 10.2168 0.9503 C 0 0 0 0 0 0 -3.9631 9.9285 1.9536 O 0 0 0 0 0 0 -1.6777 0.6384 -0.0945 H 0 0 0 0 0 0 -2.2806 2.9792 0.3175 H 0 0 0 0 0 0 1.7664 4.1723 -0.6969 H 0 0 0 0 0 0 0.6332 0.0345 -0.8125 H 0 0 0 0 0 0 0.1365 5.7930 -0.2943 H 0 0 0 0 0 0 -1.4144 7.5919 1.7885 H 0 0 0 0 0 0 -0.6964 7.6491 0.1924 H 0 0 0 0 0 0 -3.0756 7.4681 -0.7893 H 0 0 0 0 0 0 -3.7014 7.6047 0.8261 H 0 0 0 0 0 0 -2.7823 12.1407 -2.9043 H 0 0 0 0 0 0 -4.0310 11.1127 -2.2733 H 0 0 0 0 0 0 -3.6085 14.0384 -1.5447 H 0 0 0 0 0 0 -4.9181 13.3547 -2.4787 H 0 0 0 0 0 0 -5.6999 13.7098 -0.1749 H 0 0 0 0 0 0 -5.6362 11.9910 -0.4824 H 0 0 0 0 0 0 -3.5675 13.6777 0.9957 H 0 0 0 0 0 0 -4.6147 12.4950 1.7145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 8 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 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 24 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 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03548503 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 28.0786 > 0.000120771 > 1 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > 16_S_14_22_18_17 > 22_R_24_16_21_23 > ZINC03548503-1091 $$$$ ZINC03550576 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.3967 4.2829 -0.1785 C 0 0 0 0 0 0 -1.2472 3.2966 -0.1367 C 0 0 0 0 0 0 -1.4243 1.9850 -0.6219 C 0 0 0 0 0 0 -0.3608 1.0628 -0.5827 C 0 0 0 0 0 0 0.8933 1.4502 -0.0544 C 0 0 0 0 0 0 1.0661 2.7617 0.4338 C 0 0 0 0 0 0 0.0005 3.6828 0.3939 C 0 0 0 0 0 0 2.2792 3.1324 0.9468 O 0 0 0 0 0 0 2.0303 0.6103 0.0396 N 0 0 0 0 0 0 2.2250 -0.6509 -0.3737 C 0 0 0 0 0 0 1.3826 -1.3494 -0.9351 O 0 0 0 0 0 0 3.6100 -1.1709 -0.0987 C 0 0 0 0 0 0 4.7237 -0.3987 -0.5040 C 0 0 0 0 0 0 6.0363 -0.8564 -0.2899 C 0 0 0 0 0 0 6.2486 -2.1003 0.3334 C 0 0 0 0 0 0 5.1471 -2.8754 0.7410 C 0 0 0 0 0 0 3.8169 -2.4277 0.5302 C 0 0 0 0 0 0 2.7136 -3.1497 0.9407 O 0 0 0 0 0 0 2.9018 -4.4761 1.4111 C 0 0 0 0 0 0 7.8797 -2.7186 0.6290 S 0 0 0 0 0 0 9.0564 -1.6883 -0.2895 C 0 0 0 0 0 0 -3.0668 4.0649 -1.0108 H 0 0 0 0 0 0 -2.9713 4.2306 0.7466 H 0 0 0 0 0 0 -2.0324 5.3033 -0.3006 H 0 0 0 0 0 0 -2.3775 1.6753 -1.0263 H 0 0 0 0 0 0 -0.5347 0.0667 -0.9599 H 0 0 0 0 0 0 0.1318 4.6871 0.7683 H 0 0 0 0 0 0 2.2825 4.0203 1.2702 H 0 0 0 0 0 0 2.8121 1.0585 0.4940 H 0 0 0 0 0 0 4.5733 0.5499 -0.9996 H 0 0 0 0 0 0 6.8638 -0.2436 -0.6106 H 0 0 0 0 0 0 5.3539 -3.8178 1.2233 H 0 0 0 0 0 0 3.4153 -5.0937 0.6729 H 0 0 0 0 0 0 3.4589 -4.4907 2.3486 H 0 0 0 0 0 0 1.9290 -4.9299 1.5999 H 0 0 0 0 0 0 8.8011 -1.6665 -1.3492 H 0 0 0 0 0 0 9.0607 -0.6691 0.0967 H 0 0 0 0 0 0 10.0630 -2.0941 -0.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 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 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03550576 > 5.3339 > 0.00010521 > 1 > ZINC03550576-1092 $$$$ ZINC03559075 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.6510 1.1851 0.1563 C 0 0 0 0 0 0 -0.1724 1.5751 1.2453 O 0 0 0 0 0 0 -0.1012 0.8573 2.4214 C 0 0 0 0 0 0 0.9258 -0.0869 2.6810 C 0 0 0 0 0 0 0.9785 -0.7739 3.9081 C 0 0 0 0 0 0 0.0078 -0.5293 4.8931 C 0 0 0 0 0 0 -1.0147 0.4030 4.6514 C 0 0 0 0 0 0 -1.0769 1.1021 3.4245 C 0 0 0 0 0 0 -2.2038 2.0689 3.1984 C 0 0 0 0 0 0 -2.9309 1.9744 2.2122 O 0 0 0 0 0 0 -2.3328 2.9883 4.1710 N 0 0 0 0 0 0 -3.2814 4.0384 4.2992 C 0 0 0 0 0 0 -3.4733 4.5798 5.5872 C 0 0 0 0 0 0 -4.3840 5.6325 5.7892 C 0 0 0 0 0 0 -5.1045 6.1614 4.7023 C 0 0 0 0 0 0 -4.9153 5.6439 3.3986 C 0 0 0 0 0 0 -3.9990 4.5842 3.2074 C 0 0 0 0 0 0 -5.6526 6.1890 2.2218 C 0 0 0 0 0 0 -5.4873 5.7936 1.0671 O 0 0 0 0 0 0 -6.5201 7.1645 2.5500 O 0 0 0 0 0 0 -7.2936 7.7730 1.5310 C 0 0 0 0 0 0 0.0696 -1.3701 6.3968 Cl 0 0 0 0 0 0 0.5095 0.1334 -0.0967 H 0 0 0 0 0 0 1.7047 1.3700 0.3679 H 0 0 0 0 0 0 0.3843 1.7731 -0.7218 H 0 0 0 0 0 0 1.6947 -0.2989 1.9545 H 0 0 0 0 0 0 1.7651 -1.4902 4.0945 H 0 0 0 0 0 0 -1.7669 0.5636 5.4102 H 0 0 0 0 0 0 -1.6770 2.8894 4.9273 H 0 0 0 0 0 0 -2.9306 4.1883 6.4352 H 0 0 0 0 0 0 -4.5308 6.0366 6.7804 H 0 0 0 0 0 0 -5.7978 6.9707 4.8821 H 0 0 0 0 0 0 -3.8519 4.2046 2.2059 H 0 0 0 0 0 0 -7.9413 8.5366 1.9611 H 0 0 0 0 0 0 -6.6519 8.2485 0.7879 H 0 0 0 0 0 0 -7.9214 7.0364 1.0279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03559075 > 10.0821 > 4.73613e-05 > 1 > ZINC03559075-1093 $$$$ ZINC03559110 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.1591 -2.8008 -1.1717 C 0 0 0 0 0 0 1.0475 -1.9228 -1.0656 O 0 0 0 0 0 0 1.2555 -0.6737 -0.5256 C 0 0 0 0 0 0 2.4976 -0.2170 -0.0237 C 0 0 0 0 0 0 2.6106 1.0803 0.5102 C 0 0 0 0 0 0 1.4962 1.9393 0.5546 C 0 0 0 0 0 0 0.2475 1.4939 0.0569 C 0 0 0 0 0 0 0.1450 0.1904 -0.4804 C 0 0 0 0 0 0 -0.9594 2.3826 0.0586 C 0 0 0 0 0 0 -0.9145 3.5081 -0.4308 O 0 0 0 0 0 0 -2.0510 1.8186 0.6049 N 0 0 0 0 0 0 -3.3550 2.3580 0.7699 C 0 0 0 0 0 0 -4.4122 1.4437 0.9575 C 0 0 0 0 0 0 -5.7278 1.9047 1.1448 C 0 0 0 0 0 0 -5.9973 3.2858 1.1568 C 0 0 0 0 0 0 -4.9487 4.2211 0.9865 C 0 0 0 0 0 0 -3.6303 3.7467 0.7969 C 0 0 0 0 0 0 -5.1963 5.6921 1.0061 C 0 0 0 0 0 0 -4.3073 6.5373 0.8962 O 0 0 0 0 0 0 -6.4966 6.0050 1.1595 O 0 0 0 0 0 0 -6.8795 7.3685 1.1931 C 0 0 0 0 0 0 1.7394 3.7645 1.3945 Br 0 0 0 0 0 0 2.5690 -3.0454 -0.1909 H 0 0 0 0 0 0 1.8379 -3.7332 -1.6358 H 0 0 0 0 0 0 2.9453 -2.3756 -1.7970 H 0 0 0 0 0 0 3.3786 -0.8401 -0.0355 H 0 0 0 0 0 0 3.5589 1.4236 0.8965 H 0 0 0 0 0 0 -0.7951 -0.1549 -0.8864 H 0 0 0 0 0 0 -1.9264 0.8654 0.9027 H 0 0 0 0 0 0 -4.2272 0.3794 0.9514 H 0 0 0 0 0 0 -6.5335 1.1977 1.2802 H 0 0 0 0 0 0 -7.0159 3.6160 1.3033 H 0 0 0 0 0 0 -2.8343 4.4691 0.6811 H 0 0 0 0 0 0 -6.3976 7.8869 2.0231 H 0 0 0 0 0 0 -6.6074 7.8713 0.2641 H 0 0 0 0 0 0 -7.9588 7.4490 1.3211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03559110 > 7.07318 > 8.42431e-05 > 1 > ZINC03559110-1094 $$$$ ZINC03559884 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.0750 2.2378 4.7267 C 0 0 0 0 0 0 -0.4806 2.5753 6.0324 C 0 0 0 0 0 0 -1.8495 2.7864 6.3296 C 0 0 0 0 0 0 -2.7919 2.6472 5.2921 C 0 0 0 0 0 0 -2.3902 2.3101 3.9857 C 0 0 0 0 0 0 -1.0214 2.1119 3.6890 C 0 0 0 0 0 0 -0.5371 1.7500 2.4024 N 0 0 0 0 0 0 -1.1225 1.8995 1.2025 C 0 0 0 0 0 0 -2.2232 2.4209 1.0232 O 0 0 0 0 0 0 -0.3151 1.3836 0.0076 C 0 0 0 0 0 0 -0.9566 1.7565 -1.2564 N 0 0 0 0 0 0 -0.6400 2.8503 -1.9556 C 0 0 0 0 0 0 0.1570 3.7197 -1.6038 O 0 0 0 0 0 0 -1.3282 2.8684 -3.3236 C 0 0 1 0 0 0 -1.8877 3.7960 -3.4475 H 0 0 0 0 0 0 -0.2450 2.7343 -4.4292 C 0 0 0 0 0 0 -0.7345 2.0147 -5.6904 C 0 0 0 0 0 0 -1.2934 0.6372 -5.3250 C 0 0 0 0 0 0 -2.5328 0.7960 -4.4385 C 0 0 0 0 0 0 -2.2998 1.6719 -3.1831 C 0 0 1 0 0 0 -3.2743 2.0566 -2.8780 H 0 0 0 0 0 0 -1.7773 0.9577 -1.9412 C 0 0 0 0 0 0 -2.0968 -0.1903 -1.6328 O 0 0 0 0 0 0 -2.3425 3.1184 7.5739 O 0 0 0 0 0 0 -1.5141 3.2717 8.6419 C 0 0 0 0 0 0 -0.8468 2.1253 8.9262 F 0 0 0 0 0 0 -0.6195 4.2716 8.4426 F 0 0 0 0 0 0 0.9763 2.0847 4.5325 H 0 0 0 0 0 0 0.2803 2.6670 6.7923 H 0 0 0 0 0 0 -3.8403 2.7989 5.5018 H 0 0 0 0 0 0 -3.1535 2.2021 3.2298 H 0 0 0 0 0 0 0.3969 1.3745 2.3790 H 0 0 0 0 0 0 -0.2213 0.2992 0.0863 H 0 0 0 0 0 0 0.6981 1.7866 0.0534 H 0 0 0 0 0 0 0.1242 3.7266 -4.6923 H 0 0 0 0 0 0 0.6260 2.1926 -4.0534 H 0 0 0 0 0 0 -1.4963 2.6108 -6.1953 H 0 0 0 0 0 0 0.0906 1.9061 -6.3959 H 0 0 0 0 0 0 -1.5575 0.0896 -6.2309 H 0 0 0 0 0 0 -0.5348 0.0415 -4.8147 H 0 0 0 0 0 0 -3.3286 1.2481 -5.0317 H 0 0 0 0 0 0 -2.9092 -0.1877 -4.1522 H 0 0 0 0 0 0 -2.1130 3.5315 9.5135 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 M END > ZINC03559884 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -19.2206 > 0.000100225 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03559884-1095 $$$$ ZINC03561171 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2905 -2.4637 -0.7106 C 0 0 0 0 0 0 0.3253 -2.1874 0.6702 C 0 0 0 0 0 0 0.1720 -0.8641 1.1286 C 0 0 0 0 0 0 -0.0197 0.1853 0.2066 C 0 0 0 0 0 0 -0.0493 -0.0930 -1.1755 C 0 0 0 0 0 0 0.1039 -1.4162 -1.6337 C 0 0 0 0 0 0 -0.1700 1.6103 0.6919 C 0 0 0 0 0 0 1.0065 2.4004 0.4010 N 0 0 0 0 0 0 1.2962 3.7359 0.6174 C 0 0 0 0 0 0 0.4457 4.5937 1.1875 N 0 0 0 0 0 0 0.9863 5.8684 1.2824 N 0 0 0 0 0 0 2.2244 5.9286 0.7757 C 0 0 0 0 0 0 2.8514 4.4067 0.1592 S 0 0 0 0 0 0 3.1925 7.3976 0.7251 S 0 0 0 0 0 0 1.9391 8.4920 -0.0125 C 0 0 1 0 0 0 0.9957 8.3940 0.5253 H 0 0 0 0 0 0 2.3740 9.9629 -0.0411 C 0 0 0 0 0 0 1.7008 10.5767 -1.2786 C 0 0 0 0 0 0 1.5882 9.4479 -2.3121 C 0 0 0 0 0 0 1.6827 8.1797 -1.4829 C 0 0 0 0 0 0 1.5857 7.0479 -1.9540 O 0 0 0 0 0 0 0.4076 -3.4788 -1.0617 H 0 0 0 0 0 0 0.4704 -2.9905 1.3782 H 0 0 0 0 0 0 0.2039 -0.6568 2.1886 H 0 0 0 0 0 0 -0.1913 0.7104 -1.8845 H 0 0 0 0 0 0 0.0778 -1.6274 -2.6929 H 0 0 0 0 0 0 -1.0384 2.0661 0.2135 H 0 0 0 0 0 0 -0.3585 1.6257 1.7664 H 0 0 0 0 0 0 1.7404 1.8680 -0.0415 H 0 0 0 0 0 0 2.0979 10.4872 0.8743 H 0 0 0 0 0 0 3.4587 10.0314 -0.1405 H 0 0 0 0 0 0 2.2608 11.4298 -1.6630 H 0 0 0 0 0 0 0.7023 10.9325 -1.0197 H 0 0 0 0 0 0 2.4202 9.4684 -3.0159 H 0 0 0 0 0 0 0.6539 9.4869 -2.8722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC03561171 > 15_S_14_20_17_16 > -6.38715 > 9.67356e-05 > 1 > 15_S_14_20_17_16 > 15_S_14_20_17_16 > ZINC03561171-1096 $$$$ ZINC03561174 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.5153 5.7215 0.7626 C 0 0 0 0 0 0 -3.5116 5.3638 1.6837 C 0 0 0 0 0 0 -2.2763 4.8686 1.2220 C 0 0 0 0 0 0 -2.0408 4.7332 -0.1617 C 0 0 0 0 0 0 -3.0486 5.0874 -1.0819 C 0 0 0 0 0 0 -4.2840 5.5826 -0.6200 C 0 0 0 0 0 0 -0.7176 4.1868 -0.6511 C 0 0 0 0 0 0 -0.5935 2.7702 -0.3849 N 0 0 0 0 0 0 0.4380 1.8767 -0.6128 C 0 0 0 0 0 0 1.6020 2.2186 -1.1718 N 0 0 0 0 0 0 2.4588 1.1324 -1.2825 N 0 0 0 0 0 0 1.9127 0.0098 -0.7981 C 0 0 0 0 0 0 0.2744 0.1829 -0.1855 S 0 0 0 0 0 0 2.7332 -1.5471 -0.7717 S 0 0 0 0 0 0 4.2928 -0.9896 -0.0172 C 0 0 2 0 0 0 4.6640 -0.1064 -0.5378 H 0 0 0 0 0 0 5.3720 -2.0799 -0.0034 C 0 0 0 0 0 0 6.2289 -1.8081 1.2428 C 0 0 0 0 0 0 5.2896 -1.1839 2.2836 C 0 0 0 0 0 0 4.1365 -0.6408 1.4590 C 0 0 0 0 0 0 3.1894 -0.0188 1.9371 O 0 0 0 0 0 0 -5.4627 6.1019 1.1163 H 0 0 0 0 0 0 -3.6886 5.4695 2.7443 H 0 0 0 0 0 0 -1.5071 4.5932 1.9295 H 0 0 0 0 0 0 -2.8777 4.9785 -2.1433 H 0 0 0 0 0 0 -5.0545 5.8551 -1.3266 H 0 0 0 0 0 0 0.0982 4.7194 -0.1596 H 0 0 0 0 0 0 -0.6086 4.3637 -1.7221 H 0 0 0 0 0 0 -1.4156 2.3760 0.0471 H 0 0 0 0 0 0 4.9089 -3.0650 0.0764 H 0 0 0 0 0 0 5.9684 -2.0744 -0.9163 H 0 0 0 0 0 0 6.7049 -2.7167 1.6132 H 0 0 0 0 0 0 7.0229 -1.1001 1.0000 H 0 0 0 0 0 0 4.9035 -1.9353 2.9724 H 0 0 0 0 0 0 5.7715 -0.3943 2.8600 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC03561174 > 15_R_14_20_17_16 > -6.38715 > 9.59474e-05 > 1 > 15_R_14_20_17_16 > 15_R_14_20_17_16 > ZINC03561174-1097 $$$$ ZINC03561721 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.8714 6.1563 0.8962 C 0 0 0 0 0 0 2.1672 4.6627 0.8121 C 0 0 0 0 0 0 3.3323 4.2872 0.9248 O 0 0 0 0 0 0 1.0177 3.7380 0.5951 C 0 0 0 0 0 0 -0.3198 4.1997 0.5823 C 0 0 0 0 0 0 -1.3815 3.2952 0.3942 C 0 0 0 0 0 0 -1.1196 1.9252 0.2130 C 0 0 0 0 0 0 0.2068 1.4467 0.2070 C 0 0 0 0 0 0 1.2700 2.3589 0.4116 C 0 0 0 0 0 0 0.3944 0.0487 0.0371 N 0 0 0 0 0 0 1.4707 -0.6133 -0.4211 C 0 0 0 0 0 0 2.5460 -0.0974 -0.7151 O 0 0 0 0 0 0 1.3081 -2.1033 -0.4911 C 0 0 0 0 0 0 2.4156 -2.9392 -0.2385 C 0 0 0 0 0 0 2.3065 -4.3513 -0.3132 C 0 0 0 0 0 0 1.0467 -4.9256 -0.6388 C 0 0 0 0 0 0 -0.0504 -4.0841 -0.9273 C 0 0 0 0 0 0 0.0772 -2.6865 -0.8571 C 0 0 0 0 0 0 -1.5818 -4.7564 -1.3593 Cl 0 0 0 0 0 0 0.8394 -6.2846 -0.7332 O 0 0 0 0 0 0 1.3470 -7.0892 0.3219 C 0 0 0 0 0 0 3.3799 -5.1928 -0.1000 O 0 0 0 0 0 0 4.6668 -4.6247 0.0990 C 0 0 0 0 0 0 1.3543 6.4924 -0.0018 H 0 0 0 0 0 0 1.2549 6.3725 1.7679 H 0 0 0 0 0 0 2.8020 6.7164 0.9860 H 0 0 0 0 0 0 -0.5538 5.2447 0.7226 H 0 0 0 0 0 0 -2.4010 3.6536 0.3903 H 0 0 0 0 0 0 -1.9498 1.2487 0.0701 H 0 0 0 0 0 0 2.2946 2.0145 0.4387 H 0 0 0 0 0 0 -0.4071 -0.5297 0.2241 H 0 0 0 0 0 0 3.3530 -2.4624 0.0084 H 0 0 0 0 0 0 -0.7793 -2.0755 -1.1004 H 0 0 0 0 0 0 2.3470 -7.4544 0.0877 H 0 0 0 0 0 0 1.3747 -6.5591 1.2754 H 0 0 0 0 0 0 0.7044 -7.9604 0.4478 H 0 0 0 0 0 0 5.4009 -5.4248 0.1931 H 0 0 0 0 0 0 4.9655 -4.0029 -0.7463 H 0 0 0 0 0 0 4.7052 -4.0349 1.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 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 32 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03561721 > 16.155 > 6.3707e-05 > 1 > ZINC03561721-1098 $$$$ ZINC03561723 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.8496 5.6206 8.1636 C 0 0 0 0 0 0 1.4022 4.9257 6.8820 C 0 0 0 0 0 0 2.1866 4.8766 5.9369 O 0 0 0 0 0 0 0.0296 4.3439 6.8507 C 0 0 0 0 0 0 -0.7977 4.3216 7.9985 C 0 0 0 0 0 0 -2.0810 3.7469 7.9384 C 0 0 0 0 0 0 -2.5522 3.1940 6.7339 C 0 0 0 0 0 0 -1.7495 3.2195 5.5749 C 0 0 0 0 0 0 -0.4537 3.7855 5.6449 C 0 0 0 0 0 0 -2.2827 2.6269 4.3993 N 0 0 0 0 0 0 -1.9544 2.8468 3.1142 C 0 0 0 0 0 0 -1.1079 3.6501 2.7290 O 0 0 0 0 0 0 -2.7527 2.0337 2.1359 C 0 0 0 0 0 0 -4.1638 2.0785 2.2038 C 0 0 0 0 0 0 -4.9477 1.3538 1.2908 C 0 0 0 0 0 0 -4.3276 0.5777 0.2982 C 0 0 0 0 0 0 -2.9235 0.5275 0.2178 C 0 0 0 0 0 0 -2.1178 1.2545 1.1321 C 0 0 0 0 0 0 -0.7392 1.2089 1.1089 O 0 0 0 0 0 0 -0.0941 0.6265 -0.0139 C 0 0 0 0 0 0 -6.6675 1.4179 1.3912 Cl 0 0 0 0 0 0 1.9024 4.9059 8.9841 H 0 0 0 0 0 0 2.8379 6.0584 8.0250 H 0 0 0 0 0 0 1.1550 6.4180 8.4257 H 0 0 0 0 0 0 -0.4633 4.7343 8.9390 H 0 0 0 0 0 0 -2.7059 3.7289 8.8198 H 0 0 0 0 0 0 -3.5403 2.7580 6.7092 H 0 0 0 0 0 0 0.1910 3.7927 4.7766 H 0 0 0 0 0 0 -3.0361 1.9737 4.5327 H 0 0 0 0 0 0 -4.6557 2.6888 2.9473 H 0 0 0 0 0 0 -4.9305 0.0199 -0.4032 H 0 0 0 0 0 0 -2.4872 -0.0864 -0.5548 H 0 0 0 0 0 0 -0.2679 -0.4492 -0.0592 H 0 0 0 0 0 0 0.9814 0.7820 0.0715 H 0 0 0 0 0 0 -0.4200 1.0876 -0.9473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03561723 > 15.6699 > 9.3025e-05 > 1 > ZINC03561723-1099 $$$$ ZINC03561961 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0445 1.6442 -0.0374 C 0 0 0 0 0 0 -0.6883 1.7624 1.3071 C 0 0 0 0 0 0 -0.0870 1.6063 2.5321 C 0 0 0 0 0 0 -1.2085 1.8319 3.8483 S 0 0 0 0 0 0 -2.4717 2.1349 2.6564 C 0 0 0 0 0 0 -2.0507 2.0632 1.3932 N 0 0 0 0 0 0 -3.8282 2.4321 2.8871 N 0 0 0 0 0 0 -4.4609 2.5433 4.0627 C 0 0 0 0 0 0 -3.9257 2.3969 5.1637 O 0 0 0 0 0 0 -5.9603 2.8678 3.9938 C 0 0 1 0 0 0 -6.0695 3.6078 3.1975 H 0 0 0 0 0 0 -6.8673 1.6509 3.6530 C 0 0 0 0 0 0 -6.8937 0.5746 4.7571 C 0 0 0 0 0 0 -8.3011 2.0723 3.2842 C 0 0 0 0 0 0 -6.3535 3.4860 5.2536 N 0 0 0 0 0 0 -7.1384 4.5571 5.4018 C 0 0 0 0 0 0 -7.6901 5.1161 4.4564 O 0 0 0 0 0 0 -7.3007 5.0308 6.8167 C 0 0 0 0 0 0 -6.1723 5.1073 7.6683 C 0 0 0 0 0 0 -6.3043 5.5686 8.9928 C 0 0 0 0 0 0 -7.5656 5.9627 9.4768 C 0 0 0 0 0 0 -8.6918 5.8956 8.6347 C 0 0 0 0 0 0 -8.5653 5.4345 7.3095 C 0 0 0 0 0 0 -9.6764 5.3643 6.5374 F 0 0 0 0 0 0 -0.5104 0.8544 -0.6270 H 0 0 0 0 0 0 1.0173 1.4122 0.0446 H 0 0 0 0 0 0 -0.1368 2.5738 -0.5992 H 0 0 0 0 0 0 0.9452 1.3733 2.7453 H 0 0 0 0 0 0 -4.3751 2.5773 2.0551 H 0 0 0 0 0 0 -6.4501 1.1793 2.7616 H 0 0 0 0 0 0 -7.3384 0.9538 5.6778 H 0 0 0 0 0 0 -7.4800 -0.2904 4.4455 H 0 0 0 0 0 0 -5.8924 0.2153 4.9966 H 0 0 0 0 0 0 -8.8822 1.2234 2.9231 H 0 0 0 0 0 0 -8.8321 2.4897 4.1404 H 0 0 0 0 0 0 -8.3039 2.8290 2.4989 H 0 0 0 0 0 0 -5.8861 3.1151 6.0681 H 0 0 0 0 0 0 -5.1941 4.8241 7.3051 H 0 0 0 0 0 0 -5.4367 5.6255 9.6351 H 0 0 0 0 0 0 -7.6704 6.3187 10.4915 H 0 0 0 0 0 0 -9.6621 6.1962 9.0013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 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 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 M END > ZINC03561961 > 10_R_15_8_12_11 > -29.4174 > 0.000147711 > 1 > 10_R_15_8_12_11 > 10_R_15_8_12_11 > ZINC03561961-1100 $$$$ ZINC03561962 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.0777 2.7987 -5.6961 C 0 0 0 0 0 0 -3.2292 3.3482 -4.3136 C 0 0 0 0 0 0 -4.1585 4.2623 -3.8808 C 0 0 0 0 0 0 -3.9790 4.6297 -2.1855 S 0 0 0 0 0 0 -2.6227 3.5046 -2.1347 C 0 0 0 0 0 0 -2.3589 2.9234 -3.3055 N 0 0 0 0 0 0 -1.8184 3.1653 -1.0303 N 0 0 0 0 0 0 -1.9103 3.6165 0.2277 C 0 0 0 0 0 0 -2.7475 4.4316 0.6210 O 0 0 0 0 0 0 -0.8891 3.0487 1.2243 C 0 0 2 0 0 0 0.0605 3.0037 0.6859 H 0 0 0 0 0 0 -1.2211 1.6201 1.7426 C 0 0 0 0 0 0 -2.4876 1.5629 2.6206 C 0 0 0 0 0 0 -0.0338 0.9708 2.4758 C 0 0 0 0 0 0 -0.7496 3.9933 2.3253 N 0 0 0 0 0 0 0.3934 4.3842 2.8964 C 0 0 0 0 0 0 1.4876 3.9179 2.5869 O 0 0 0 0 0 0 0.2434 5.4402 3.9524 C 0 0 0 0 0 0 -0.6152 6.5435 3.7290 C 0 0 0 0 0 0 -0.7519 7.5533 4.7017 C 0 0 0 0 0 0 -0.0272 7.4719 5.9052 C 0 0 0 0 0 0 0.8335 6.3812 6.1328 C 0 0 0 0 0 0 0.9734 5.3685 5.1636 C 0 0 0 0 0 0 1.7950 4.3244 5.4291 F 0 0 0 0 0 0 -2.0902 3.0217 -6.1005 H 0 0 0 0 0 0 -3.2004 1.7155 -5.7031 H 0 0 0 0 0 0 -3.8163 3.2189 -6.3787 H 0 0 0 0 0 0 -4.9380 4.7443 -4.4511 H 0 0 0 0 0 0 -1.0886 2.5017 -1.2286 H 0 0 0 0 0 0 -1.4150 0.9980 0.8671 H 0 0 0 0 0 0 -2.7238 0.5355 2.8992 H 0 0 0 0 0 0 -3.3588 1.9640 2.1016 H 0 0 0 0 0 0 -2.3627 2.1292 3.5441 H 0 0 0 0 0 0 -0.2396 -0.0728 2.7149 H 0 0 0 0 0 0 0.8711 0.9953 1.8675 H 0 0 0 0 0 0 0.1902 1.4815 3.4130 H 0 0 0 0 0 0 -1.6043 4.4624 2.5880 H 0 0 0 0 0 0 -1.1653 6.6283 2.8021 H 0 0 0 0 0 0 -1.4083 8.3931 4.5215 H 0 0 0 0 0 0 -0.1281 8.2453 6.6528 H 0 0 0 0 0 0 1.3915 6.3136 7.0549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 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 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 M END > ZINC03561962 > 10_S_15_8_12_11 > -29.4174 > 9.15119e-05 > 1 > 10_S_15_8_12_11 > 10_S_15_8_12_11 > ZINC03561962-1101 $$$$ ZINC03563366 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.4089 -7.7864 -1.3172 C 0 0 0 0 0 0 -1.3161 -6.8414 -0.7954 C 0 0 0 0 0 0 0.0773 -7.3959 -1.1355 C 0 0 0 0 0 0 -1.5289 -5.4123 -1.3408 C 0 0 0 0 0 0 -0.5755 -4.3444 -0.7605 C 0 0 1 0 0 0 0.4589 -4.5169 -1.0594 H 0 0 0 0 0 0 -0.9716 -2.9293 -1.1443 C 0 0 0 0 0 0 -1.0756 -2.5245 -2.3012 O 0 0 0 0 0 0 -1.1895 -2.2323 -0.0280 N 0 0 0 0 0 0 -0.9949 -2.9832 1.0639 C 0 0 0 0 0 0 -1.1036 -2.6137 2.2288 O 0 0 0 0 0 0 -0.6706 -4.2200 0.6822 N 0 0 0 0 0 0 -1.4731 -0.7938 0.0038 C 0 0 0 0 0 0 -0.1730 0.0245 0.0679 C 0 0 0 0 0 0 0.9150 -0.5560 0.0646 O 0 0 0 0 0 0 -0.2915 1.5124 0.1306 C 0 0 0 0 0 0 -1.5446 2.1742 0.1166 C 0 0 0 0 0 0 -1.6108 3.5809 0.1767 C 0 0 0 0 0 0 -0.4304 4.3430 0.2510 C 0 0 0 0 0 0 0.8191 3.6974 0.2650 C 0 0 0 0 0 0 0.8874 2.2913 0.2049 C 0 0 0 0 0 0 -0.5163 6.0637 0.3244 Cl 0 0 0 0 0 0 -2.3792 -7.8692 -2.4044 H 0 0 0 0 0 0 -2.2932 -8.7899 -0.9059 H 0 0 0 0 0 0 -3.4031 -7.4350 -1.0388 H 0 0 0 0 0 0 -1.4111 -6.8161 0.2910 H 0 0 0 0 0 0 0.8714 -6.8021 -0.6831 H 0 0 0 0 0 0 0.1943 -8.4157 -0.7670 H 0 0 0 0 0 0 0.2469 -7.4142 -2.2128 H 0 0 0 0 0 0 -2.5605 -5.1098 -1.1502 H 0 0 0 0 0 0 -1.4261 -5.4216 -2.4277 H 0 0 0 0 0 0 -0.4531 -4.9597 1.3303 H 0 0 0 0 0 0 -2.0908 -0.5576 0.8713 H 0 0 0 0 0 0 -2.0375 -0.5043 -0.8836 H 0 0 0 0 0 0 -2.4719 1.6245 0.0595 H 0 0 0 0 0 0 -2.5689 4.0799 0.1657 H 0 0 0 0 0 0 1.7258 4.2818 0.3218 H 0 0 0 0 0 0 1.8563 1.8106 0.2165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03563366 > 5_S_12_7_4_6 > -13.9531 > 7.72108e-05 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03563366-1102 $$$$ ZINC03563368 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0322 -0.2948 -0.8633 C 0 0 0 0 0 0 -0.0397 0.0669 0.1783 C 0 0 0 0 0 0 -0.1813 1.5921 0.2921 C 0 0 0 0 0 0 -1.4057 -0.5823 -0.1341 C 0 0 0 0 0 0 -1.4129 -2.1269 -0.1217 C 0 0 2 0 0 0 -0.8108 -2.5434 -0.9295 H 0 0 0 0 0 0 -2.8159 -2.7039 -0.1944 C 0 0 0 0 0 0 -3.6073 -2.4970 -1.1131 O 0 0 0 0 0 0 -3.0262 -3.4473 0.8932 N 0 0 0 0 0 0 -1.9657 -3.4285 1.7112 C 0 0 0 0 0 0 -1.8726 -3.9991 2.7934 O 0 0 0 0 0 0 -1.0076 -2.6847 1.1551 N 0 0 0 0 0 0 -4.3125 -4.0654 1.2312 C 0 0 0 0 0 0 -5.2007 -3.0946 2.0274 C 0 0 0 0 0 0 -4.7920 -1.9585 2.2792 O 0 0 0 0 0 0 -6.5429 -3.5825 2.4656 C 0 0 0 0 0 0 -7.0124 -4.8846 2.1617 C 0 0 0 0 0 0 -8.2866 -5.3042 2.5946 C 0 0 0 0 0 0 -9.1063 -4.4318 3.3339 C 0 0 0 0 0 0 -8.6513 -3.1369 3.6411 C 0 0 0 0 0 0 -7.3779 -2.7155 3.2093 C 0 0 0 0 0 0 -10.6643 -4.9495 3.8613 Cl 0 0 0 0 0 0 1.9788 0.1981 -0.6388 H 0 0 0 0 0 0 1.2297 -1.3663 -0.8861 H 0 0 0 0 0 0 0.7321 0.0112 -1.8662 H 0 0 0 0 0 0 0.3010 -0.2925 1.1502 H 0 0 0 0 0 0 -0.5189 2.0329 -0.6467 H 0 0 0 0 0 0 -0.9015 1.8661 1.0640 H 0 0 0 0 0 0 0.7685 2.0594 0.5547 H 0 0 0 0 0 0 -2.1439 -0.2186 0.5843 H 0 0 0 0 0 0 -1.7565 -0.2361 -1.1083 H 0 0 0 0 0 0 -0.1177 -2.5100 1.5932 H 0 0 0 0 0 0 -4.8330 -4.3653 0.3207 H 0 0 0 0 0 0 -4.1457 -4.9676 1.8211 H 0 0 0 0 0 0 -6.4134 -5.5823 1.5963 H 0 0 0 0 0 0 -8.6391 -6.2981 2.3599 H 0 0 0 0 0 0 -9.2802 -2.4664 4.2085 H 0 0 0 0 0 0 -7.0433 -1.7164 3.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03563368 > 5_R_12_7_4_6 > -14.0572 > 0.000114727 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03563368-1103 $$$$ ZINC03563378 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.4098 -7.7898 -1.3166 C 0 0 0 0 0 0 -1.3167 -6.8450 -0.7953 C 0 0 0 0 0 0 0.0765 -7.4001 -1.1353 C 0 0 0 0 0 0 -1.5290 -5.4160 -1.3410 C 0 0 0 0 0 0 -0.5752 -4.3483 -0.7610 C 0 0 1 0 0 0 0.4591 -4.5212 -1.0600 H 0 0 0 0 0 0 -0.9709 -2.9332 -1.1452 C 0 0 0 0 0 0 -1.0746 -2.5283 -2.3020 O 0 0 0 0 0 0 -1.1888 -2.2359 -0.0290 N 0 0 0 0 0 0 -0.9943 -2.9866 1.0630 C 0 0 0 0 0 0 -1.1028 -2.6166 2.2278 O 0 0 0 0 0 0 -0.6702 -4.2236 0.6816 N 0 0 0 0 0 0 -1.4725 -0.7975 0.0025 C 0 0 0 0 0 0 -0.1726 0.0209 0.0668 C 0 0 0 0 0 0 0.9156 -0.5593 0.0635 O 0 0 0 0 0 0 -0.2910 1.5090 0.1299 C 0 0 0 0 0 0 -1.5440 2.1708 0.1154 C 0 0 0 0 0 0 -1.6099 3.5776 0.1759 C 0 0 0 0 0 0 -0.4295 4.3390 0.2509 C 0 0 0 0 0 0 0.8198 3.6938 0.2653 C 0 0 0 0 0 0 0.8882 2.2877 0.2049 C 0 0 0 0 0 0 -0.5300 6.3534 0.3373 Br 0 0 0 0 0 0 -2.3802 -7.8730 -2.4038 H 0 0 0 0 0 0 -2.2945 -8.7932 -0.9051 H 0 0 0 0 0 0 -3.4039 -7.4380 -1.0383 H 0 0 0 0 0 0 -1.4116 -6.8195 0.2911 H 0 0 0 0 0 0 0.8709 -6.8065 -0.6831 H 0 0 0 0 0 0 0.1932 -8.4199 -0.7665 H 0 0 0 0 0 0 0.2460 -7.4189 -2.2126 H 0 0 0 0 0 0 -2.5605 -5.1131 -1.1505 H 0 0 0 0 0 0 -1.4263 -5.4257 -2.4279 H 0 0 0 0 0 0 -0.4528 -4.9631 1.3298 H 0 0 0 0 0 0 -2.0906 -0.5613 0.8697 H 0 0 0 0 0 0 -2.0367 -0.5082 -0.8852 H 0 0 0 0 0 0 -2.4715 1.6213 0.0577 H 0 0 0 0 0 0 -2.5668 4.0787 0.1647 H 0 0 0 0 0 0 1.7253 4.2799 0.3227 H 0 0 0 0 0 0 1.8570 1.8068 0.2168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03563378 > 5_S_12_7_4_6 > -13.8949 > 0.000124672 > 1 > 5_S_12_7_4_6 > 5_S_12_7_4_6 > ZINC03563378-1104 $$$$ ZINC03563380 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0354 -0.2931 -0.8642 C 0 0 0 0 0 0 -0.0366 0.0686 0.1772 C 0 0 0 0 0 0 -0.1784 1.5938 0.2909 C 0 0 0 0 0 0 -1.4025 -0.5807 -0.1352 C 0 0 0 0 0 0 -1.4095 -2.1254 -0.1226 C 0 0 2 0 0 0 -0.8073 -2.5419 -0.9304 H 0 0 0 0 0 0 -2.8124 -2.7026 -0.1953 C 0 0 0 0 0 0 -3.6040 -2.4957 -1.1137 O 0 0 0 0 0 0 -3.0226 -3.4461 0.8922 N 0 0 0 0 0 0 -1.9622 -3.4270 1.7103 C 0 0 0 0 0 0 -1.8692 -3.9974 2.7927 O 0 0 0 0 0 0 -1.0042 -2.6830 1.1543 N 0 0 0 0 0 0 -4.3086 -4.0647 1.2300 C 0 0 0 0 0 0 -5.1972 -3.0942 2.0262 C 0 0 0 0 0 0 -4.7892 -1.9580 2.2783 O 0 0 0 0 0 0 -6.5395 -3.5825 2.4645 C 0 0 0 0 0 0 -7.0086 -4.8848 2.1606 C 0 0 0 0 0 0 -8.2828 -5.3044 2.5935 C 0 0 0 0 0 0 -9.1022 -4.4321 3.3326 C 0 0 0 0 0 0 -8.6479 -3.1373 3.6400 C 0 0 0 0 0 0 -7.3747 -2.7156 3.2082 C 0 0 0 0 0 0 -10.9259 -5.0387 3.9500 Br 0 0 0 0 0 0 1.9820 0.2000 -0.6396 H 0 0 0 0 0 0 1.2331 -1.3646 -0.8869 H 0 0 0 0 0 0 0.7354 0.0128 -1.8672 H 0 0 0 0 0 0 0.3041 -0.2906 1.1492 H 0 0 0 0 0 0 -0.5160 2.0345 -0.6480 H 0 0 0 0 0 0 -0.8987 1.8679 1.0627 H 0 0 0 0 0 0 0.7713 2.0612 0.5535 H 0 0 0 0 0 0 -2.1408 -0.2171 0.5831 H 0 0 0 0 0 0 -1.7532 -0.2347 -1.1094 H 0 0 0 0 0 0 -0.1143 -2.5081 1.5924 H 0 0 0 0 0 0 -4.8289 -4.3647 0.3194 H 0 0 0 0 0 0 -4.1415 -4.9669 1.8199 H 0 0 0 0 0 0 -6.4094 -5.5824 1.5951 H 0 0 0 0 0 0 -8.6371 -6.2979 2.3600 H 0 0 0 0 0 0 -9.2785 -2.4686 4.2075 H 0 0 0 0 0 0 -7.0402 -1.7164 3.4529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03563380 > 5_R_12_7_4_6 > -14 > 5.96285e-05 > 1 > 5_R_12_7_4_6 > 5_R_12_7_4_6 > ZINC03563380-1105 $$$$ ZINC03563703 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.6816 -0.3051 -0.6952 C 0 0 0 0 0 0 9.2552 -1.7135 -1.1632 C 0 0 1 0 0 0 9.2449 -1.6960 -2.2553 H 0 0 0 0 0 0 10.3161 -2.7499 -0.7289 C 0 0 0 0 0 0 9.9725 -4.1685 -1.2095 C 0 0 0 0 0 0 8.5804 -4.5995 -0.7274 C 0 0 0 0 0 0 7.5127 -3.5881 -1.1744 C 0 0 0 0 0 0 7.8331 -2.1524 -0.6944 C 0 0 2 0 0 0 6.7224 -1.1918 -1.1147 C 0 0 0 0 0 0 6.4302 -0.9267 -2.2809 O 0 0 0 0 0 0 6.1405 -0.7086 -0.0155 N 0 0 0 0 0 0 6.6922 -1.2162 1.0945 C 0 0 0 0 0 0 6.3581 -0.9694 2.2494 O 0 0 0 0 0 0 7.6828 -2.0390 0.7455 N 0 0 0 0 0 0 4.9493 0.1463 -0.0231 C 0 0 0 0 0 0 3.6642 -0.6982 -0.0278 C 0 0 0 0 0 0 3.7416 -1.9291 -0.0416 O 0 0 0 0 0 0 2.3577 0.0259 -0.0164 C 0 0 0 0 0 0 1.1582 -0.7245 -0.0088 C 0 0 0 0 0 0 -0.0947 -0.0798 0.0014 C 0 0 0 0 0 0 -0.1638 1.3250 0.0037 C 0 0 0 0 0 0 1.0210 2.0837 -0.0044 C 0 0 0 0 0 0 2.2753 1.4407 -0.0146 C 0 0 0 0 0 0 -1.6961 2.1160 0.0161 Cl 0 0 0 0 0 0 9.7263 -0.2336 0.3919 H 0 0 0 0 0 0 10.6714 -0.0533 -1.0775 H 0 0 0 0 0 0 9.0008 0.4671 -1.0541 H 0 0 0 0 0 0 10.4161 -2.7492 0.3572 H 0 0 0 0 0 0 11.2936 -2.4674 -1.1223 H 0 0 0 0 0 0 10.7241 -4.8743 -0.8532 H 0 0 0 0 0 0 10.0109 -4.2054 -2.2993 H 0 0 0 0 0 0 8.5753 -4.6942 0.3591 H 0 0 0 0 0 0 8.3413 -5.5881 -1.1213 H 0 0 0 0 0 0 6.5307 -3.9039 -0.8161 H 0 0 0 0 0 0 7.4469 -3.5985 -2.2642 H 0 0 0 0 0 0 8.2434 -2.5477 1.4085 H 0 0 0 0 0 0 4.9592 0.7925 -0.9019 H 0 0 0 0 0 0 4.9524 0.7937 0.8548 H 0 0 0 0 0 0 1.1937 -1.8056 -0.0106 H 0 0 0 0 0 0 -1.0039 -0.6631 0.0073 H 0 0 0 0 0 0 0.9645 3.1626 -0.0030 H 0 0 0 0 0 0 3.1615 2.0571 -0.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03563703 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > -3.79204 > 0.00012027 > 1 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > 2_S_8_4_1_3 > 8_R_14_9_2_7 > ZINC03563703-1106 $$$$ ZINC03563705 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.7559 4.2954 0.7367 C 0 0 0 0 0 0 6.9255 5.7755 1.1397 C 0 0 2 0 0 0 7.8208 6.1227 0.6215 H 0 0 0 0 0 0 7.2202 5.9040 2.6489 C 0 0 0 0 0 0 7.5095 7.3605 3.0451 C 0 0 0 0 0 0 6.3554 8.2908 2.6448 C 0 0 0 0 0 0 6.0357 8.1727 1.1431 C 0 0 0 0 0 0 5.7585 6.7143 0.6951 C 0 0 2 0 0 0 4.3559 6.2397 1.1016 C 0 0 0 0 0 0 3.9592 6.1026 2.2592 O 0 0 0 0 0 0 3.6465 6.0087 -0.0046 N 0 0 0 0 0 0 4.3690 6.2389 -1.1066 C 0 0 0 0 0 0 3.9937 6.0925 -2.2658 O 0 0 0 0 0 0 5.5799 6.6660 -0.7450 N 0 0 0 0 0 0 2.2992 5.4293 -0.0132 C 0 0 0 0 0 0 2.3569 3.8929 -0.0444 C 0 0 0 0 0 0 3.4495 3.3214 -0.0579 O 0 0 0 0 0 0 1.0608 3.1501 -0.0573 C 0 0 0 0 0 0 1.0820 1.7357 -0.0877 C 0 0 0 0 0 0 -0.1181 0.9975 -0.1006 C 0 0 0 0 0 0 -1.3559 1.6652 -0.0832 C 0 0 0 0 0 0 -1.3917 3.0714 -0.0528 C 0 0 0 0 0 0 -0.1923 3.8117 -0.0399 C 0 0 0 0 0 0 -2.8258 0.7637 -0.0990 Cl 0 0 0 0 0 0 6.6032 4.1781 -0.3363 H 0 0 0 0 0 0 7.6425 3.7170 0.9975 H 0 0 0 0 0 0 5.9090 3.8310 1.2437 H 0 0 0 0 0 0 8.0770 5.2837 2.9152 H 0 0 0 0 0 0 6.3809 5.5236 3.2332 H 0 0 0 0 0 0 8.4326 7.6939 2.5688 H 0 0 0 0 0 0 7.6798 7.4241 4.1207 H 0 0 0 0 0 0 6.6106 9.3226 2.8891 H 0 0 0 0 0 0 5.4716 8.0515 3.2379 H 0 0 0 0 0 0 6.8743 8.5746 0.5732 H 0 0 0 0 0 0 5.1824 8.8121 0.9102 H 0 0 0 0 0 0 6.3080 6.8712 -1.4091 H 0 0 0 0 0 0 1.7481 5.7864 -0.8842 H 0 0 0 0 0 0 1.7487 5.7513 0.8718 H 0 0 0 0 0 0 2.0253 1.2067 -0.1014 H 0 0 0 0 0 0 -0.0897 -0.0822 -0.1239 H 0 0 0 0 0 0 -2.3440 3.5813 -0.0393 H 0 0 0 0 0 0 -0.2610 4.8888 -0.0163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03563705 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > -5.62866 > 8.31063e-05 > 1 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > 2_R_8_4_1_3 > 8_R_14_9_2_7 > ZINC03563705-1107 $$$$ ZINC03563707 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4282 -0.5774 -2.6695 C 0 0 0 0 0 0 1.7613 -1.2393 -1.3159 C 0 0 1 0 0 0 1.0857 -2.0919 -1.2288 H 0 0 0 0 0 0 3.1913 -1.8196 -1.3215 C 0 0 0 0 0 0 3.4926 -2.5873 -0.0245 C 0 0 0 0 0 0 3.2783 -1.7045 1.2136 C 0 0 0 0 0 0 1.8607 -1.1037 1.2358 C 0 0 0 0 0 0 1.5065 -0.3386 -0.0655 C 0 0 1 0 0 0 2.1683 1.0458 -0.1155 C 0 0 0 0 0 0 3.3809 1.2533 -0.1696 O 0 0 0 0 0 0 1.2126 1.9764 -0.0878 N 0 0 0 0 0 0 -0.0046 1.4265 -0.0150 C 0 0 0 0 0 0 -1.0725 2.0289 0.0387 O 0 0 0 0 0 0 0.1229 0.0988 -0.0192 N 0 0 0 0 0 0 1.4693 3.4170 0.0084 C 0 0 0 0 0 0 1.5972 3.8575 1.4762 C 0 0 0 0 0 0 1.4864 3.0225 2.3772 O 0 0 0 0 0 0 1.8545 5.3040 1.7467 C 0 0 0 0 0 0 1.9865 6.2577 0.7069 C 0 0 0 0 0 0 2.2295 7.6134 1.0070 C 0 0 0 0 0 0 2.3437 8.0333 2.3449 C 0 0 0 0 0 0 2.2148 7.0957 3.3855 C 0 0 0 0 0 0 1.9719 5.7401 3.0877 C 0 0 0 0 0 0 2.6409 9.6928 2.7073 Cl 0 0 0 0 0 0 2.0817 0.2704 -2.8784 H 0 0 0 0 0 0 1.5507 -1.2874 -3.4880 H 0 0 0 0 0 0 0.3975 -0.2241 -2.7066 H 0 0 0 0 0 0 3.3181 -2.4909 -2.1717 H 0 0 0 0 0 0 3.9246 -1.0229 -1.4552 H 0 0 0 0 0 0 2.8525 -3.4685 0.0379 H 0 0 0 0 0 0 4.5192 -2.9555 -0.0424 H 0 0 0 0 0 0 3.4462 -2.2890 2.1189 H 0 0 0 0 0 0 4.0239 -0.9083 1.2285 H 0 0 0 0 0 0 1.7683 -0.4443 2.1014 H 0 0 0 0 0 0 1.1404 -1.9070 1.3942 H 0 0 0 0 0 0 -0.6635 -0.5272 0.0351 H 0 0 0 0 0 0 2.3868 3.6690 -0.5251 H 0 0 0 0 0 0 0.6576 3.9710 -0.4648 H 0 0 0 0 0 0 1.9056 5.9744 -0.3316 H 0 0 0 0 0 0 2.3292 8.3359 0.2100 H 0 0 0 0 0 0 2.3025 7.4173 4.4131 H 0 0 0 0 0 0 1.8755 5.0320 3.8996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03563707 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > -5.31154 > 9.57665e-05 > 1 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > 2_S_8_4_1_3 > 8_S_14_9_2_7 > ZINC03563707-1108 $$$$ ZINC03566120 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5148 2.6782 0.3341 C 0 0 0 0 0 0 -0.3362 2.9274 1.5873 C 0 0 0 0 0 0 0.4907 2.7299 2.8707 C 0 0 0 0 0 0 -1.6059 2.0657 1.5634 C 0 0 0 0 0 0 -1.4939 0.6946 1.8819 C 0 0 0 0 0 0 -2.6219 -0.1398 1.8781 C 0 0 0 0 0 0 -3.8752 0.3825 1.5251 C 0 0 0 0 0 0 -4.0207 1.7417 1.1742 C 0 0 0 0 0 0 -2.8824 2.5975 1.2190 C 0 0 0 0 0 0 -2.9963 3.9038 0.9160 N 0 0 0 0 0 0 -3.4778 5.1837 1.9694 S 0 0 0 0 0 0 -2.7722 6.3630 1.4492 O 0 0 0 0 0 0 -4.9440 5.1436 2.0409 O 0 0 0 0 0 0 -2.7915 4.7584 3.5645 C 0 0 0 0 0 0 -1.6859 5.4585 4.0746 C 0 0 0 0 0 0 -1.1881 5.0922 5.3403 C 0 0 0 0 0 0 -1.8183 4.0475 6.0417 C 0 0 0 0 0 0 -2.8828 3.3812 5.5531 N 0 0 0 0 0 0 -3.3636 3.7358 4.3401 C 0 0 0 0 0 0 -1.2009 3.5938 7.5850 Cl 0 0 0 0 0 0 -5.4041 2.2216 0.7189 C 0 0 0 0 0 0 -5.8844 1.4582 -0.5269 C 0 0 0 0 0 0 -6.4376 2.1390 1.8540 C 0 0 0 0 0 0 0.8510 1.6422 0.2802 H 0 0 0 0 0 0 1.3999 3.3149 0.3237 H 0 0 0 0 0 0 -0.0522 2.8877 -0.5734 H 0 0 0 0 0 0 -0.6098 3.9812 1.5807 H 0 0 0 0 0 0 1.3119 3.4455 2.9189 H 0 0 0 0 0 0 -0.1230 2.8741 3.7595 H 0 0 0 0 0 0 0.9303 1.7348 2.9326 H 0 0 0 0 0 0 -0.5362 0.2650 2.1331 H 0 0 0 0 0 0 -2.5236 -1.1857 2.1318 H 0 0 0 0 0 0 -4.7301 -0.2770 1.5072 H 0 0 0 0 0 0 -2.3025 4.2337 0.2656 H 0 0 0 0 0 0 -1.2267 6.2569 3.5105 H 0 0 0 0 0 0 -0.3385 5.6015 5.7705 H 0 0 0 0 0 0 -4.2163 3.1803 3.9809 H 0 0 0 0 0 0 -5.3494 3.2644 0.4135 H 0 0 0 0 0 0 -6.0246 0.3956 -0.3298 H 0 0 0 0 0 0 -6.8361 1.8533 -0.8833 H 0 0 0 0 0 0 -5.1656 1.5539 -1.3412 H 0 0 0 0 0 0 -6.1277 2.7374 2.7100 H 0 0 0 0 0 0 -7.4052 2.5214 1.5286 H 0 0 0 0 0 0 -6.5851 1.1157 2.1988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 M END > ZINC03566120 > -39.5245 > 8.28858e-05 > 1 > ZINC03566120-1109 $$$$ ZINC03566266 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.2364 0.8109 -0.0075 C 0 0 0 0 0 0 -1.0451 1.4937 1.1050 C 0 0 0 0 0 0 -0.6811 2.9764 1.3246 C 0 0 1 0 0 0 0.4032 3.0347 1.4334 H 0 0 0 0 0 0 -1.0685 3.8671 0.1321 C 0 0 0 0 0 0 -1.2938 3.5035 2.6158 C 0 0 0 0 0 0 -2.6946 3.5544 2.7784 C 0 0 0 0 0 0 -3.2562 4.0442 3.9726 C 0 0 0 0 0 0 -2.4242 4.4964 5.0195 C 0 0 0 0 0 0 -1.0242 4.4312 4.8628 C 0 0 0 0 0 0 -0.4626 3.9422 3.6676 C 0 0 0 0 0 0 -2.9293 4.9795 6.1685 N 0 0 0 0 0 0 -4.4179 5.7995 6.4565 S 0 0 0 0 0 0 -5.4795 4.8108 6.2203 O 0 0 0 0 0 0 -4.2435 6.4398 7.7666 O 0 0 0 0 0 0 -4.4766 7.0569 5.1885 C 0 0 0 0 0 0 -5.2830 6.8913 4.0506 C 0 0 0 0 0 0 -5.2859 7.9116 3.0795 C 0 0 0 0 0 0 -4.4883 9.0519 3.2894 C 0 0 0 0 0 0 -3.7206 9.2118 4.3864 N 0 0 0 0 0 0 -3.7212 8.2335 5.3191 C 0 0 0 0 0 0 -4.4892 10.2968 2.0979 Cl 0 0 0 0 0 0 -0.4800 -0.2504 -0.0642 H 0 0 0 0 0 0 0.8356 0.8935 0.1739 H 0 0 0 0 0 0 -0.4478 1.2445 -0.9847 H 0 0 0 0 0 0 -2.1115 1.3894 0.9021 H 0 0 0 0 0 0 -0.8618 0.9489 2.0326 H 0 0 0 0 0 0 -2.1406 3.8378 -0.0623 H 0 0 0 0 0 0 -0.7949 4.9058 0.3204 H 0 0 0 0 0 0 -0.5582 3.5613 -0.7806 H 0 0 0 0 0 0 -3.3465 3.2116 1.9883 H 0 0 0 0 0 0 -4.3309 4.0514 4.0752 H 0 0 0 0 0 0 -0.3652 4.7642 5.6514 H 0 0 0 0 0 0 0.6122 3.9069 3.5644 H 0 0 0 0 0 0 -2.2950 5.0391 6.9484 H 0 0 0 0 0 0 -5.8832 6.0025 3.9220 H 0 0 0 0 0 0 -5.8880 7.8253 2.1872 H 0 0 0 0 0 0 -3.0930 8.3933 6.1830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC03566266 > 3_R_6_2_5_4 > -43.2713 > 7.60837e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03566266-1110 $$$$ ZINC03566292 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.0983 1.4720 1.3383 C 0 0 0 0 0 0 0.1113 0.0101 0.8701 C 0 0 0 0 0 0 -1.2654 -0.5101 0.4055 C 0 0 1 0 0 0 -1.9883 -0.1869 1.1526 H 0 0 0 0 0 0 -1.7100 0.1124 -0.9293 C 0 0 0 0 0 0 -1.2678 -2.0400 0.3309 C 0 0 0 0 0 0 -0.3925 -2.6763 -0.5788 C 0 0 0 0 0 0 -0.3207 -4.0795 -0.6522 C 0 0 0 0 0 0 -1.1256 -4.8670 0.1888 C 0 0 0 0 0 0 -2.0029 -4.2489 1.0973 C 0 0 0 0 0 0 -2.0836 -2.8422 1.1739 C 0 0 0 0 0 0 -2.9342 -2.2916 2.0553 N 0 0 0 0 0 0 -2.8730 -2.4191 3.7679 S 0 0 0 0 0 0 -3.7140 -1.3157 4.2516 O 0 0 0 0 0 0 -3.1765 -3.8204 4.0880 O 0 0 0 0 0 0 -1.1649 -2.0622 4.1467 C 0 0 0 0 0 0 -0.7691 -0.7587 4.4867 C 0 0 0 0 0 0 0.5934 -0.5222 4.7529 C 0 0 0 0 0 0 1.4976 -1.5977 4.6729 C 0 0 0 0 0 0 1.1137 -2.8495 4.3524 N 0 0 0 0 0 0 -0.1947 -3.0773 4.0987 C 0 0 0 0 0 0 3.1658 -1.3038 4.9886 Cl 0 0 0 0 0 0 1.0799 1.7641 1.7127 H 0 0 0 0 0 0 -0.1553 2.1529 0.5259 H 0 0 0 0 0 0 -0.6200 1.6257 2.1440 H 0 0 0 0 0 0 0.8551 -0.1215 0.0833 H 0 0 0 0 0 0 0.4538 -0.6016 1.7060 H 0 0 0 0 0 0 -1.7931 1.1966 -0.8582 H 0 0 0 0 0 0 -1.0102 -0.1107 -1.7347 H 0 0 0 0 0 0 -2.6877 -0.2671 -1.2280 H 0 0 0 0 0 0 0.2420 -2.0865 -1.2238 H 0 0 0 0 0 0 0.3558 -4.5515 -1.3505 H 0 0 0 0 0 0 -1.0732 -5.9449 0.1375 H 0 0 0 0 0 0 -2.6221 -4.8659 1.7340 H 0 0 0 0 0 0 -3.3595 -1.4279 1.7630 H 0 0 0 0 0 0 -1.4903 0.0440 4.5337 H 0 0 0 0 0 0 0.9443 0.4653 5.0133 H 0 0 0 0 0 0 -0.4648 -4.0898 3.8369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC03566292 > 3_R_6_2_5_4 > -39.6739 > 0.000149385 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03566292-1111 $$$$ ZINC03569828 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.2649 8.3290 -1.2286 C 0 0 0 0 0 0 6.3949 7.5501 -0.8638 O 0 0 0 0 0 0 6.1937 6.2469 -0.4577 C 0 0 0 0 0 0 4.9174 5.6334 -0.3978 C 0 0 0 0 0 0 4.7751 4.2868 0.0006 C 0 0 0 0 0 0 5.9220 3.5515 0.3715 C 0 0 0 0 0 0 7.1934 4.1486 0.3180 C 0 0 0 0 0 0 7.3338 5.4919 -0.0915 C 0 0 0 0 0 0 8.5875 6.0459 -0.1500 O 0 0 0 0 0 0 8.8680 6.9395 0.9158 C 0 0 0 0 0 0 8.5756 3.2187 0.7726 Cl 0 0 0 0 0 0 3.4081 3.6736 0.0658 C 0 0 0 0 0 0 2.4365 4.3599 0.3716 O 0 0 0 0 0 0 3.3529 2.3775 -0.2870 N 0 0 0 0 0 0 2.2321 1.5030 -0.3131 C 0 0 0 0 0 0 2.4901 0.1184 -0.2565 C 0 0 0 0 0 0 1.4279 -0.8032 -0.2927 C 0 0 0 0 0 0 0.0972 -0.3561 -0.3939 C 0 0 0 0 0 0 -0.1826 1.0299 -0.4624 C 0 0 0 0 0 0 0.8928 1.9482 -0.4300 C 0 0 0 0 0 0 -1.5639 1.5323 -0.5772 N 0 3 0 0 0 0 -1.7334 2.6053 -1.1487 O 0 0 0 0 0 0 -2.4743 0.8768 -0.0831 O 0 5 0 0 0 0 -0.8895 -1.2819 -0.4477 F 0 0 0 0 0 0 5.5950 9.3270 -1.5167 H 0 0 0 0 0 0 4.7409 7.8970 -2.0822 H 0 0 0 0 0 0 4.5705 8.4403 -0.3947 H 0 0 0 0 0 0 4.0223 6.1783 -0.6607 H 0 0 0 0 0 0 5.8440 2.5306 0.7145 H 0 0 0 0 0 0 9.9086 7.2579 0.8572 H 0 0 0 0 0 0 8.2449 7.8330 0.8732 H 0 0 0 0 0 0 8.7204 6.4575 1.8834 H 0 0 0 0 0 0 4.2458 1.9658 -0.5054 H 0 0 0 0 0 0 3.5019 -0.2533 -0.1783 H 0 0 0 0 0 0 1.6285 -1.8637 -0.2472 H 0 0 0 0 0 0 0.6597 3.0004 -0.5000 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03569828 > 19.0372 > 6.19108e-05 > 1 > ZINC03569828-1112 $$$$ ZINC03572957 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3903 1.7478 0.8889 C 0 0 0 0 0 0 -8.7805 1.6440 0.6798 C 0 0 0 0 0 0 -9.3009 1.6288 -0.6273 C 0 0 0 0 0 0 -8.4296 1.7173 -1.7280 C 0 0 0 0 0 0 -7.0397 1.8211 -1.5210 C 0 0 0 0 0 0 -6.5027 1.8380 -0.2121 C 0 0 0 0 0 0 -5.0231 1.9489 -0.0386 C 0 0 0 0 0 0 -4.2462 2.0190 -0.9937 O 0 0 0 0 0 0 -4.4719 1.9731 1.3969 C 0 0 0 0 0 0 -3.0108 2.0989 1.4005 N 0 0 0 0 0 0 -2.1699 1.0649 1.3369 C 0 0 0 0 0 0 -2.4630 -0.1297 1.3602 O 0 0 0 0 0 0 -0.7530 1.6049 1.2256 C 0 0 2 0 0 0 -0.2118 1.3384 2.1344 H 0 0 0 0 0 0 -1.0498 3.0251 1.2259 N 0 0 0 0 0 0 -2.3592 3.2667 1.3142 C 0 0 0 0 0 0 -2.8674 4.3834 1.3184 O 0 0 0 0 0 0 0.0219 1.1402 -0.0354 C 0 0 0 0 0 0 -0.6510 1.5223 -1.3788 C 0 0 0 0 0 0 0.1576 1.0146 -2.5833 C 0 0 0 0 0 0 1.6040 1.5287 -2.5415 C 0 0 0 0 0 0 2.2838 1.1510 -1.2172 C 0 0 0 0 0 0 1.4760 1.6605 -0.0125 C 0 0 0 0 0 0 -11.0022 1.5017 -0.8783 Cl 0 0 0 0 0 0 -7.0295 1.7558 1.9063 H 0 0 0 0 0 0 -9.4523 1.5756 1.5230 H 0 0 0 0 0 0 -8.8284 1.7055 -2.7319 H 0 0 0 0 0 0 -6.3837 1.8882 -2.3783 H 0 0 0 0 0 0 -4.7689 1.0586 1.9120 H 0 0 0 0 0 0 -4.9160 2.8089 1.9391 H 0 0 0 0 0 0 -0.3578 3.7485 1.1186 H 0 0 0 0 0 0 0.0670 0.0497 0.0060 H 0 0 0 0 0 0 -1.6584 1.1081 -1.4365 H 0 0 0 0 0 0 -0.7624 2.6047 -1.4547 H 0 0 0 0 0 0 -0.3225 1.3292 -3.5108 H 0 0 0 0 0 0 0.1553 -0.0764 -2.5920 H 0 0 0 0 0 0 1.6118 2.6128 -2.6636 H 0 0 0 0 0 0 2.1687 1.1203 -3.3806 H 0 0 0 0 0 0 3.2942 1.5607 -1.1887 H 0 0 0 0 0 0 2.3900 0.0669 -1.1563 H 0 0 0 0 0 0 1.4829 2.7511 -0.0117 H 0 0 0 0 0 0 1.9699 1.3494 0.9090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 16 1 0 0 0 10 11 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 15 31 1 0 0 0 16 17 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03572957 > 13_R_15_11_18_14 > -7.98591 > 6.44535e-05 > 1 > 13_R_15_11_18_14 > 13_R_15_11_18_14 > ZINC03572957-1113 $$$$ ZINC03573124 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.6691 2.9525 1.9360 C 0 0 0 0 0 0 -1.9259 2.6198 1.3942 C 0 0 0 0 0 0 -2.0944 2.4633 0.0031 C 0 0 0 0 0 0 -0.9738 2.6469 -0.8460 C 0 0 0 0 0 0 0.2831 2.9795 -0.3048 C 0 0 0 0 0 0 0.4373 3.1327 1.0850 C 0 0 0 0 0 0 1.8685 3.2374 -1.5278 Br 0 0 0 0 0 0 -3.3582 2.1375 -0.4381 O 0 0 0 0 0 0 -3.5600 1.9723 -1.8421 C 0 0 0 0 0 0 -5.0230 1.6151 -2.1190 C 0 0 0 0 0 0 -5.4135 1.4282 -3.2715 O 0 0 0 0 0 0 -5.8434 1.5172 -1.0671 N 0 0 0 0 0 0 -7.1861 1.1971 -1.2300 N 0 0 0 0 0 0 -8.0587 1.0884 -0.1645 C 0 0 0 0 0 0 -7.8103 1.2554 1.1347 C 0 0 0 0 0 0 -9.0348 1.0480 1.9829 C 0 0 0 0 0 0 -10.1453 0.7081 0.9630 C 0 0 0 0 0 0 -9.4951 0.7375 -0.4385 C 0 0 0 0 0 0 -0.5541 3.0693 3.0039 H 0 0 0 0 0 0 -2.7710 2.4830 2.0536 H 0 0 0 0 0 0 -1.0449 2.5397 -1.9171 H 0 0 0 0 0 0 1.4043 3.3879 1.4933 H 0 0 0 0 0 0 -3.3224 2.8929 -2.3772 H 0 0 0 0 0 0 -2.9297 1.1714 -2.2311 H 0 0 0 0 0 0 -5.5170 1.6717 -0.1241 H 0 0 0 0 0 0 -7.4850 1.0475 -2.1887 H 0 0 0 0 0 0 -6.8559 1.5101 1.5707 H 0 0 0 0 0 0 -9.2640 1.9551 2.5433 H 0 0 0 0 0 0 -8.8713 0.2336 2.6894 H 0 0 0 0 0 0 -10.9600 1.4308 1.0248 H 0 0 0 0 0 0 -10.5709 -0.2747 1.1696 H 0 0 0 0 0 0 -9.9580 1.4898 -1.0787 H 0 0 0 0 0 0 -9.5650 -0.2326 -0.9325 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03573124 > 16.3067 > 0.000128802 > 1 > ZINC03573124-1114 $$$$ ZINC03573154 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.6450 3.6471 -1.0551 C 0 0 0 0 0 0 -1.8117 2.9209 -0.7460 C 0 0 0 0 0 0 -1.9621 2.2955 0.5087 C 0 0 0 0 0 0 -0.9159 2.4095 1.4589 C 0 0 0 0 0 0 0.2507 3.1355 1.1504 C 0 0 0 0 0 0 0.3878 3.7545 -0.1052 C 0 0 0 0 0 0 1.7309 3.2880 2.5148 Br 0 0 0 0 0 0 -3.1357 1.6067 0.7242 O 0 0 0 0 0 0 -3.3167 0.9624 1.9856 C 0 0 0 0 0 0 -4.6762 0.2588 2.0209 C 0 0 0 0 0 0 -5.0305 -0.3648 3.0215 O 0 0 0 0 0 0 -5.4482 0.3513 0.9313 N 0 0 0 0 0 0 -6.6950 -0.2615 0.8832 N 0 0 0 0 0 0 -7.6075 0.0014 -0.1215 C 0 0 0 0 0 0 -8.8632 -0.4770 -0.1884 C 0 0 0 0 0 0 -9.4854 -1.3891 0.8607 C 0 0 0 0 0 0 -10.8186 -0.8152 1.3692 C 0 0 0 0 0 0 -11.7801 -0.5050 0.2097 C 0 0 0 0 0 0 -11.1273 0.4358 -0.8167 C 0 0 0 0 0 0 -9.7965 -0.1331 -1.3366 C 0 0 0 0 0 0 -0.5430 4.1213 -2.0205 H 0 0 0 0 0 0 -2.6007 2.8425 -1.4801 H 0 0 0 0 0 0 -0.9773 1.9517 2.4339 H 0 0 0 0 0 0 1.2855 4.3099 -0.3352 H 0 0 0 0 0 0 -2.5379 0.2170 2.1534 H 0 0 0 0 0 0 -3.2833 1.6891 2.7985 H 0 0 0 0 0 0 -5.1446 0.8600 0.1127 H 0 0 0 0 0 0 -6.9571 -0.7811 1.7153 H 0 0 0 0 0 0 -7.2247 0.6447 -0.9016 H 0 0 0 0 0 0 -9.6556 -2.3647 0.4037 H 0 0 0 0 0 0 -8.8116 -1.5563 1.7003 H 0 0 0 0 0 0 -10.6266 0.0969 1.9364 H 0 0 0 0 0 0 -11.2848 -1.5160 2.0626 H 0 0 0 0 0 0 -12.6964 -0.0569 0.5958 H 0 0 0 0 0 0 -12.0743 -1.4342 -0.2803 H 0 0 0 0 0 0 -10.9501 1.4088 -0.3563 H 0 0 0 0 0 0 -11.8089 0.6091 -1.6502 H 0 0 0 0 0 0 -9.3232 0.5770 -2.0159 H 0 0 0 0 0 0 -9.9814 -1.0410 -1.9118 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 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 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 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC03573154 > 16.9477 > 7.3928e-05 > 1 > ZINC03573154-1115 $$$$ ZINC03575506 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.5139 3.5065 1.6013 C 0 0 0 0 0 0 -2.9004 3.6756 1.7919 C 0 0 0 0 0 0 -3.7597 2.5601 1.7369 C 0 0 0 0 0 0 -3.2365 1.2740 1.4938 C 0 0 0 0 0 0 -1.8505 1.1009 1.2994 C 0 0 0 0 0 0 -0.9954 2.2202 1.3491 C 0 0 0 0 0 0 0.7664 2.0102 1.0797 S 0 0 0 0 0 0 1.1117 0.6008 1.3084 O 0 0 0 0 0 0 1.4847 3.0972 1.7617 O 0 0 0 0 0 0 0.9286 2.2970 -0.6074 N 0 0 2 0 0 0 0.6689 3.5941 -1.0124 N 0 0 0 0 0 0 -0.4631 3.8546 -1.7632 C 0 0 0 0 0 0 -1.0278 5.0631 -1.9355 C 0 0 0 0 0 0 -0.5118 6.3446 -1.2941 C 0 0 0 0 0 0 -0.2939 7.4403 -2.3508 C 0 0 0 0 0 0 -1.5572 7.6691 -3.1973 C 0 0 0 0 0 0 -2.0346 6.3601 -3.8476 C 0 0 0 0 0 0 -2.2623 5.2595 -2.7982 C 0 0 0 0 0 0 -5.7446 2.8048 2.0048 Br 0 0 0 0 0 0 -0.8455 4.3545 1.6371 H 0 0 0 0 0 0 -3.3078 4.6585 1.9794 H 0 0 0 0 0 0 -3.9016 0.4233 1.4580 H 0 0 0 0 0 0 -1.4400 0.1183 1.1155 H 0 0 0 0 0 0 0.4717 1.5729 -1.1587 H 0 0 0 0 0 0 1.1075 4.3631 -0.5160 H 0 0 0 0 0 0 -0.8749 2.9859 -2.2586 H 0 0 0 0 0 0 -1.2502 6.6801 -0.5649 H 0 0 0 0 0 0 0.4124 6.1775 -0.7420 H 0 0 0 0 0 0 0.5335 7.1554 -3.0025 H 0 0 0 0 0 0 0.0033 8.3711 -1.8663 H 0 0 0 0 0 0 -1.3592 8.4163 -3.9669 H 0 0 0 0 0 0 -2.3505 8.0771 -2.5693 H 0 0 0 0 0 0 -1.2919 6.0223 -4.5720 H 0 0 0 0 0 0 -2.9533 6.5356 -4.4085 H 0 0 0 0 0 0 -2.5413 4.3256 -3.2878 H 0 0 0 0 0 0 -3.0951 5.5335 -2.1493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC03575506 > 16.5832 > 0.000129818 > 1 > 10_S_7_11_24 > 10_S_7_11_24 > ZINC03575506-1116 $$$$ ZINC03575576 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1302 2.0433 0.1611 C 0 0 0 0 0 0 -0.0589 1.1010 0.1299 C 0 0 0 0 0 0 1.1710 1.6829 -0.0406 C 0 0 0 0 0 0 1.0260 3.4239 -0.1836 S 0 0 0 0 0 0 -0.7052 3.3376 0.0073 C 0 0 0 0 0 0 2.5086 1.0552 -0.1352 C 0 0 0 0 0 0 2.6039 -0.1670 -0.2398 O 0 0 0 0 0 0 3.5712 1.8727 -0.0654 N 0 0 0 0 0 0 4.8587 1.4566 -0.1294 N 0 0 0 0 0 0 5.7718 2.3558 -0.0496 C 0 0 0 0 0 0 7.1800 2.0528 -0.1036 C 0 0 0 0 0 0 8.2299 2.9304 -0.0229 C 0 0 0 0 0 0 9.5016 2.2905 -0.1087 C 0 0 0 0 0 0 9.4186 0.9296 -0.2638 C 0 0 0 0 0 0 7.7460 0.4095 -0.2845 S 0 0 0 0 0 0 10.4800 0.0239 -0.3623 N 0 0 0 0 0 0 11.5504 0.3313 -1.3091 C 0 0 0 0 0 0 12.7943 -0.5427 -1.0592 C 0 0 0 0 0 0 12.4328 -1.9195 -1.0520 O 0 0 0 0 0 0 11.5151 -2.2050 -0.0012 C 0 0 0 0 0 0 10.2130 -1.4056 -0.1993 C 0 0 0 0 0 0 -2.1593 1.7388 0.2907 H 0 0 0 0 0 0 -0.2125 0.0357 0.2309 H 0 0 0 0 0 0 -1.2996 4.2405 -0.0107 H 0 0 0 0 0 0 3.4215 2.8637 0.0369 H 0 0 0 0 0 0 5.5101 3.4089 0.0652 H 0 0 0 0 0 0 8.1353 3.9993 0.0980 H 0 0 0 0 0 0 10.4254 2.8460 -0.0488 H 0 0 0 0 0 0 11.1808 0.1601 -2.3213 H 0 0 0 0 0 0 11.8301 1.3831 -1.2489 H 0 0 0 0 0 0 13.2704 -0.2753 -0.1144 H 0 0 0 0 0 0 13.5327 -0.3742 -1.8432 H 0 0 0 0 0 0 11.9672 -1.9714 0.9642 H 0 0 0 0 0 0 11.3000 -3.2737 0.0023 H 0 0 0 0 0 0 9.5565 -1.5731 0.6556 H 0 0 0 0 0 0 9.6897 -1.7733 -1.0833 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03575576 > 39.4973 > 9.34307e-05 > 1 > ZINC03575576-1117 $$$$ ZINC03577042 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1689 2.2699 -0.1627 C 0 0 0 0 0 0 0.1027 1.4948 -0.1371 C 0 0 0 0 0 0 1.4093 1.8101 -0.3802 C 0 0 0 0 0 0 2.1603 0.6130 -0.1879 C 0 0 0 0 0 0 1.2443 -0.3532 0.1453 C 0 0 0 0 0 0 -0.0094 0.1797 0.1868 O 0 0 0 0 0 0 1.3316 -1.8103 0.4627 C 0 0 0 0 0 0 3.6110 0.3529 -0.3253 C 0 0 0 0 0 0 4.0541 -0.7686 -0.5727 O 0 0 0 0 0 0 4.4004 1.4152 -0.1102 N 0 0 0 0 0 0 5.7541 1.3904 -0.1804 N 0 0 0 0 0 0 6.3807 2.4845 0.0660 C 0 0 0 0 0 0 7.8489 2.5700 0.0181 C 0 0 0 0 0 0 8.6489 1.4471 -0.3030 C 0 0 0 0 0 0 10.0532 1.5575 -0.3416 C 0 0 0 0 0 0 10.6679 2.7908 -0.0597 C 0 0 0 0 0 0 9.8792 3.9121 0.2605 C 0 0 0 0 0 0 8.4766 3.8032 0.2995 C 0 0 0 0 0 0 10.7718 5.6787 0.6637 Br 0 0 0 0 0 0 12.0260 2.9041 -0.0955 O 0 0 0 0 0 0 -1.8647 1.8429 -0.8851 H 0 0 0 0 0 0 -1.6480 2.2560 0.8163 H 0 0 0 0 0 0 -0.9895 3.3088 -0.4384 H 0 0 0 0 0 0 1.7765 2.7829 -0.6705 H 0 0 0 0 0 0 0.3680 -2.2033 0.7866 H 0 0 0 0 0 0 1.6503 -2.3750 -0.4136 H 0 0 0 0 0 0 2.0552 -1.9902 1.2577 H 0 0 0 0 0 0 3.9720 2.2949 0.1270 H 0 0 0 0 0 0 5.8261 3.3893 0.3209 H 0 0 0 0 0 0 8.1913 0.4917 -0.5221 H 0 0 0 0 0 0 10.6572 0.6960 -0.5875 H 0 0 0 0 0 0 7.8912 4.6761 0.5476 H 0 0 0 0 0 0 12.3109 3.7837 0.1135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03577042 > 2.60211 > 6.84122e-05 > 1 > ZINC03577042-1118 $$$$ ZINC03579391 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.4894 4.8751 -0.3524 C 0 0 0 0 0 0 -1.2822 5.5742 -0.5518 C 0 0 0 0 0 0 -0.0519 5.0054 -0.1547 C 0 0 0 0 0 0 -0.0462 3.7244 0.4455 C 0 0 0 0 0 0 -1.2524 3.0261 0.6446 C 0 0 0 0 0 0 -2.4739 3.6007 0.2460 C 0 0 0 0 0 0 -1.2351 1.4652 1.3777 Cl 0 0 0 0 0 0 1.1906 5.7595 -0.3757 C 0 0 0 0 0 0 2.3413 5.3149 0.0035 N 0 0 0 0 0 0 3.4982 6.0381 -0.2016 N 0 0 0 0 0 0 3.6945 7.3508 0.0376 C 0 0 0 0 0 0 2.8623 8.1888 0.3922 O 0 0 0 0 0 0 5.1637 7.6758 -0.2071 C 0 0 0 0 0 0 5.8675 8.1908 1.0692 C 0 0 0 0 0 0 7.3573 8.4884 0.8166 C 0 0 0 0 0 0 7.5385 9.4750 -0.3495 C 0 0 0 0 0 0 6.8428 8.9739 -1.6266 C 0 0 0 0 0 0 5.3537 8.6759 -1.3705 C 0 0 0 0 0 0 5.6269 6.3511 -0.5675 N 0 0 0 0 0 0 4.6542 5.4373 -0.5405 C 0 0 0 0 0 0 4.8205 4.2481 -0.8012 O 0 0 0 0 0 0 -3.4273 5.3163 -0.6574 H 0 0 0 0 0 0 -1.3081 6.5531 -1.0101 H 0 0 0 0 0 0 0.8820 3.2664 0.7566 H 0 0 0 0 0 0 -3.3973 3.0615 0.4009 H 0 0 0 0 0 0 1.1131 6.7230 -0.8821 H 0 0 0 0 0 0 5.3739 9.1023 1.4119 H 0 0 0 0 0 0 5.7646 7.4717 1.8837 H 0 0 0 0 0 0 7.8907 7.5617 0.6019 H 0 0 0 0 0 0 7.8104 8.8974 1.7205 H 0 0 0 0 0 0 8.6006 9.6332 -0.5417 H 0 0 0 0 0 0 7.1307 10.4478 -0.0702 H 0 0 0 0 0 0 7.3443 8.0769 -1.9917 H 0 0 0 0 0 0 6.9397 9.7194 -2.4169 H 0 0 0 0 0 0 4.8875 8.3003 -2.2829 H 0 0 0 0 0 0 4.8382 9.6087 -1.1334 H 0 0 0 0 0 0 6.5830 6.1328 -0.7939 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M END > ZINC03579391 > 37.5693 > 0.000101061 > 1 > ZINC03579391-1119 $$$$ ZINC03580997 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 9.2583 -3.7573 0.4504 C 0 0 0 0 0 0 7.7802 -3.4779 0.1469 C 0 0 0 0 0 0 6.9859 -3.1952 1.4376 C 0 0 0 0 0 0 5.5046 -2.9011 1.1376 C 0 0 0 0 0 0 5.3468 -1.7350 0.1370 C 0 0 0 0 0 0 6.1412 -2.0253 -1.1555 C 0 0 0 0 0 0 7.6230 -2.3190 -0.8576 C 0 0 0 0 0 0 3.8842 -1.4125 -0.1468 C 0 0 0 0 0 0 3.0998 -2.2095 -0.6664 O 0 0 0 0 0 0 3.6313 -0.1570 0.2738 N 0 0 0 0 0 0 4.7427 0.4113 0.7777 C 0 0 0 0 0 0 4.8517 1.5462 1.2360 O 0 0 0 0 0 0 5.7420 -0.4727 0.7283 N 0 0 0 0 0 0 2.4718 0.5625 0.0828 N 0 0 0 0 0 0 1.3154 0.0551 0.3416 C 0 0 0 0 0 0 0.0469 0.7746 0.1326 C 0 0 0 0 0 0 -1.0329 0.4120 0.9706 C 0 0 0 0 0 0 -2.2838 1.0484 0.8593 C 0 0 0 0 0 0 -2.4730 2.0568 -0.1014 C 0 0 0 0 0 0 -1.4120 2.4173 -0.9517 C 0 0 0 0 0 0 -0.1564 1.7848 -0.8496 C 0 0 0 0 0 0 1.2620 2.3512 -2.1815 Br 0 0 0 0 0 0 9.3677 -4.6036 1.1294 H 0 0 0 0 0 0 9.8086 -3.9965 -0.4603 H 0 0 0 0 0 0 9.7410 -2.8958 0.9131 H 0 0 0 0 0 0 7.3648 -4.3772 -0.3120 H 0 0 0 0 0 0 7.4285 -2.3528 1.9706 H 0 0 0 0 0 0 7.0554 -4.0505 2.1110 H 0 0 0 0 0 0 4.9728 -2.6876 2.0662 H 0 0 0 0 0 0 5.0383 -3.7980 0.7250 H 0 0 0 0 0 0 5.7014 -2.8842 -1.6661 H 0 0 0 0 0 0 6.0606 -1.1901 -1.8535 H 0 0 0 0 0 0 8.1061 -1.4212 -0.4701 H 0 0 0 0 0 0 8.1370 -2.5620 -1.7885 H 0 0 0 0 0 0 6.6745 -0.2692 1.0475 H 0 0 0 0 0 0 1.2503 -0.9488 0.7641 H 0 0 0 0 0 0 -0.9050 -0.3572 1.7192 H 0 0 0 0 0 0 -3.0968 0.7637 1.5124 H 0 0 0 0 0 0 -3.4309 2.5491 -0.1919 H 0 0 0 0 0 0 -1.5585 3.1823 -1.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 7 34 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 13 35 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 M END > ZINC03580997 > 45.7102 > 0.000125376 > 1 > ZINC03580997-1120 $$$$ ZINC03581287 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.2363 2.8670 5.1034 C 0 0 0 0 0 0 -2.4520 3.7572 3.8743 C 0 0 0 0 0 0 -1.2369 3.7654 2.9545 C 0 0 0 0 0 0 -0.1476 4.5915 3.2996 C 0 0 0 0 0 0 1.0164 4.6059 2.5114 C 0 0 0 0 0 0 1.1054 3.7815 1.3765 C 0 0 0 0 0 0 0.0268 2.9489 1.0151 C 0 0 0 0 0 0 -1.1578 2.9530 1.7928 C 0 0 0 0 0 0 -2.1954 2.1886 1.4126 N 0 0 0 0 0 0 -3.5468 2.7055 0.4773 S 0 0 0 0 0 0 -4.7320 2.3542 1.2723 O 0 0 0 0 0 0 -3.3195 2.1331 -0.8568 O 0 0 0 0 0 0 -3.3849 4.4869 0.3944 C 0 0 0 0 0 0 -4.1708 5.3074 1.2246 C 0 0 0 0 0 0 -4.0098 6.7065 1.1775 C 0 0 0 0 0 0 -3.0590 7.2895 0.2997 C 0 0 0 0 0 0 -2.2843 6.4456 -0.5292 C 0 0 0 0 0 0 -2.4497 5.0506 -0.4892 C 0 0 0 0 0 0 -0.9131 7.2346 -1.7862 Br 0 0 0 0 0 0 -2.8372 8.6462 0.2009 O 0 0 0 0 0 0 -3.6017 9.5189 1.0192 C 0 0 0 0 0 0 0.1559 2.0687 -0.2181 C 0 0 0 0 0 0 -2.0543 1.8335 4.8068 H 0 0 0 0 0 0 -1.3822 3.2021 5.6922 H 0 0 0 0 0 0 -3.1135 2.8771 5.7505 H 0 0 0 0 0 0 -2.6585 4.7797 4.1918 H 0 0 0 0 0 0 -3.3453 3.4266 3.3477 H 0 0 0 0 0 0 -0.1982 5.2128 4.1819 H 0 0 0 0 0 0 1.8467 5.2416 2.7842 H 0 0 0 0 0 0 2.0092 3.7942 0.7844 H 0 0 0 0 0 0 -1.9000 1.2955 1.0560 H 0 0 0 0 0 0 -4.8878 4.8575 1.8966 H 0 0 0 0 0 0 -4.6247 7.3096 1.8277 H 0 0 0 0 0 0 -1.8517 4.4115 -1.1205 H 0 0 0 0 0 0 -4.6680 9.4354 0.8050 H 0 0 0 0 0 0 -3.4280 9.3268 2.0789 H 0 0 0 0 0 0 -3.3060 10.5487 0.8192 H 0 0 0 0 0 0 -0.6067 2.3198 -0.9552 H 0 0 0 0 0 0 1.1292 2.1892 -0.6942 H 0 0 0 0 0 0 0.0443 1.0179 0.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 30 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 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 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03581287 > -23.0783 > 9.37544e-05 > 1 > ZINC03581287-1121 $$$$ ZINC03581291 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1144 2.2473 5.5368 C 0 0 0 0 0 0 -2.5171 2.6320 4.1037 C 0 0 0 0 0 0 -1.3896 3.2355 3.2626 C 0 0 0 0 0 0 -0.4729 4.1262 3.8646 C 0 0 0 0 0 0 0.6042 4.6543 3.1319 C 0 0 0 0 0 0 0.7824 4.2927 1.7864 C 0 0 0 0 0 0 -0.1311 3.4233 1.1585 C 0 0 0 0 0 0 -1.2368 2.9152 1.8858 C 0 0 0 0 0 0 -2.1293 2.1409 1.2438 N 0 0 0 0 0 0 -3.6889 2.6224 0.6892 S 0 0 0 0 0 0 -4.6214 2.3566 1.7937 O 0 0 0 0 0 0 -3.8329 1.9594 -0.6146 O 0 0 0 0 0 0 -3.5356 4.3927 0.4387 C 0 0 0 0 0 0 -3.7562 5.2720 1.5159 C 0 0 0 0 0 0 -3.6033 6.6597 1.3249 C 0 0 0 0 0 0 -3.2356 7.1639 0.0615 C 0 0 0 0 0 0 -3.0232 6.2810 -1.0219 C 0 0 0 0 0 0 -3.1763 4.8905 -0.8294 C 0 0 0 0 0 0 -2.6318 6.8211 -2.3837 C 0 0 0 0 0 0 -3.0165 9.1578 -0.1803 Br 0 0 0 0 0 0 0.0897 3.0539 -0.3000 C 0 0 0 0 0 0 -2.9393 1.7422 6.0397 H 0 0 0 0 0 0 -1.2633 1.5656 5.5349 H 0 0 0 0 0 0 -1.8565 3.1152 6.1422 H 0 0 0 0 0 0 -3.3517 3.3319 4.1289 H 0 0 0 0 0 0 -2.8921 1.7270 3.6263 H 0 0 0 0 0 0 -0.5786 4.4104 4.9001 H 0 0 0 0 0 0 1.3024 5.3279 3.6079 H 0 0 0 0 0 0 1.6234 4.6930 1.2389 H 0 0 0 0 0 0 -1.7107 1.5443 0.5509 H 0 0 0 0 0 0 -4.0330 4.8752 2.4811 H 0 0 0 0 0 0 -3.7644 7.3410 2.1473 H 0 0 0 0 0 0 -3.0195 4.1967 -1.6426 H 0 0 0 0 0 0 -3.3967 7.5050 -2.7534 H 0 0 0 0 0 0 -1.6895 7.3660 -2.3182 H 0 0 0 0 0 0 -2.5115 6.0212 -3.1145 H 0 0 0 0 0 0 -0.7874 3.2920 -0.9005 H 0 0 0 0 0 0 0.9371 3.5935 -0.7235 H 0 0 0 0 0 0 0.2933 1.9869 -0.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 21 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03581291 > -14.7609 > 5.91802e-05 > 1 > ZINC03581291-1122 $$$$ ZINC03581482 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.0507 -1.1892 5.1888 C 0 0 0 0 0 0 2.3305 -0.9390 3.8758 C 0 0 0 0 0 0 3.0229 -0.3087 2.8183 C 0 0 0 0 0 0 2.3771 -0.0647 1.5909 C 0 0 0 0 0 0 1.0361 -0.4532 1.4230 C 0 0 0 0 0 0 0.3368 -1.0857 2.4682 C 0 0 0 0 0 0 0.9799 -1.3311 3.7007 C 0 0 0 0 0 0 0.2110 -2.0134 4.8181 C 0 0 0 0 0 0 0.2114 -0.1103 -0.1301 S 0 0 0 0 0 0 -1.1103 -0.7540 -0.1558 O 0 0 0 0 0 0 1.1676 -0.2688 -1.2346 O 0 0 0 0 0 0 -0.0871 1.5869 -0.0609 N 0 0 0 0 0 0 -0.6389 2.3185 0.9248 C 0 0 0 0 0 0 -1.5866 1.7708 1.8146 C 0 0 0 0 0 0 -2.1436 2.5586 2.8397 C 0 0 0 0 0 0 -1.7662 3.9158 2.9924 C 0 0 0 0 0 0 -0.8248 4.4617 2.0914 C 0 0 0 0 0 0 -0.2709 3.6714 1.0657 C 0 0 0 0 0 0 -0.3339 6.1119 2.2337 Cl 0 0 0 0 0 0 -2.2676 4.7451 3.9739 O 0 0 0 0 0 0 -3.2300 4.2206 4.8763 C 0 0 0 0 0 0 3.0815 -2.2562 5.4104 H 0 0 0 0 0 0 4.0782 -0.8259 5.1563 H 0 0 0 0 0 0 2.5426 -0.6788 6.0072 H 0 0 0 0 0 0 4.0538 -0.0089 2.9416 H 0 0 0 0 0 0 2.8993 0.4163 0.7769 H 0 0 0 0 0 0 -0.6915 -1.3772 2.3111 H 0 0 0 0 0 0 0.6976 -2.9467 5.1022 H 0 0 0 0 0 0 0.1577 -1.3684 5.6954 H 0 0 0 0 0 0 -0.8094 -2.2491 4.5142 H 0 0 0 0 0 0 0.4272 2.0883 -0.7666 H 0 0 0 0 0 0 -1.9096 0.7449 1.7160 H 0 0 0 0 0 0 -2.8645 2.0948 3.4944 H 0 0 0 0 0 0 0.4469 4.1203 0.3954 H 0 0 0 0 0 0 -4.1289 3.8905 4.3538 H 0 0 0 0 0 0 -2.8227 3.3922 5.4572 H 0 0 0 0 0 0 -3.5256 5.0003 5.5783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03581482 > -4.39772 > 5.97419e-05 > 1 > ZINC03581482-1123 $$$$ ZINC03581752 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 9.0904 -3.6412 -0.7115 C 0 0 0 0 0 0 7.6739 -3.4079 -0.3169 C 0 0 0 0 0 0 6.9467 -4.3349 0.3147 N 0 0 0 0 0 0 5.6563 -3.8993 0.5828 N 0 0 0 0 0 0 5.4467 -2.6521 0.1441 C 0 0 0 0 0 0 6.8260 -1.9003 -0.6414 S 0 0 0 0 0 0 4.2235 -1.9559 0.2820 N 0 0 0 0 0 0 3.0686 -2.3477 0.8425 C 0 0 0 0 0 0 2.8678 -3.4422 1.3608 O 0 0 0 0 0 0 1.9269 -1.3280 0.8194 C 0 0 0 0 0 0 2.3307 0.2657 0.0261 S 0 0 0 0 0 0 0.8689 1.2330 0.1353 C 0 0 0 0 0 0 -0.3579 0.9494 0.6763 C 0 0 0 0 0 0 -1.2051 2.0401 0.5221 N 0 0 0 0 0 0 -0.5237 3.0573 -0.1310 C 0 0 0 0 0 0 0.7912 2.5675 -0.3852 C 0 0 0 0 0 0 1.6910 3.4330 -1.0517 C 0 0 0 0 0 0 1.3006 4.7290 -1.4481 C 0 0 0 0 0 0 -0.0040 5.1886 -1.1851 C 0 0 0 0 0 0 -0.9204 4.3497 -0.5238 C 0 0 0 0 0 0 -2.5814 2.1020 0.9731 C 0 0 0 0 0 0 9.4978 -2.7621 -1.2102 H 0 0 0 0 0 0 9.6912 -3.8550 0.1725 H 0 0 0 0 0 0 9.1509 -4.4915 -1.3908 H 0 0 0 0 0 0 4.2000 -1.0197 -0.0938 H 0 0 0 0 0 0 1.6138 -1.1433 1.8473 H 0 0 0 0 0 0 1.0788 -1.7771 0.3020 H 0 0 0 0 0 0 -0.7007 0.0488 1.1644 H 0 0 0 0 0 0 2.6923 3.0846 -1.2554 H 0 0 0 0 0 0 2.0054 5.3730 -1.9563 H 0 0 0 0 0 0 -0.2999 6.1829 -1.4905 H 0 0 0 0 0 0 -1.9223 4.6936 -0.3180 H 0 0 0 0 0 0 -2.6974 2.9193 1.6858 H 0 0 0 0 0 0 -3.2390 2.2775 0.1210 H 0 0 0 0 0 0 -2.8700 1.1680 1.4561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03581752 > -5.57755 > 0.000117306 > 1 > ZINC03581752-1124 $$$$ ZINC03590884 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.3402 3.6453 1.7853 C 0 0 0 0 0 0 3.2081 3.2196 0.5947 C 0 0 0 0 0 0 3.0955 1.7291 0.3001 C 0 0 0 0 0 0 4.1076 0.8761 0.7886 C 0 0 0 0 0 0 4.0317 -0.5138 0.5902 C 0 0 0 0 0 0 2.9335 -1.0675 -0.0902 C 0 0 0 0 0 0 1.9108 -0.2337 -0.5857 C 0 0 0 0 0 0 1.9995 1.1702 -0.4123 C 0 0 0 0 0 0 0.9316 1.9676 -0.8882 N 0 0 0 0 0 0 0.9597 2.7743 -1.9611 C 0 0 0 0 0 0 1.9876 3.0929 -2.5550 O 0 0 0 0 0 0 -0.3868 3.3340 -2.4198 C 0 0 0 0 0 0 -1.4135 2.4170 -2.0620 O 0 0 0 0 0 0 -2.6816 2.6662 -2.4026 C 0 0 0 0 0 0 -3.0664 3.6705 -2.9993 O 0 0 0 0 0 0 -3.5809 1.5988 -1.9781 C 0 0 0 0 0 0 -4.9385 1.4668 -2.1269 C 0 0 0 0 0 0 -5.3017 0.2260 -1.5288 C 0 0 0 0 0 0 -4.1293 -0.2912 -1.0661 C 0 0 0 0 0 0 -3.0692 0.5139 -1.3193 O 0 0 0 0 0 0 -3.9414 -2.0558 -0.1054 Br 0 0 0 0 0 0 0.7303 -0.8608 -1.3103 C 0 0 0 0 0 0 1.2850 3.4492 1.5961 H 0 0 0 0 0 0 2.6238 3.1048 2.6888 H 0 0 0 0 0 0 2.4506 4.7112 1.9851 H 0 0 0 0 0 0 4.2500 3.4643 0.8037 H 0 0 0 0 0 0 2.9535 3.8047 -0.2866 H 0 0 0 0 0 0 4.9480 1.2858 1.3297 H 0 0 0 0 0 0 4.8129 -1.1569 0.9691 H 0 0 0 0 0 0 2.8815 -2.1378 -0.2275 H 0 0 0 0 0 0 0.0065 1.7136 -0.5780 H 0 0 0 0 0 0 -0.5507 4.3037 -1.9470 H 0 0 0 0 0 0 -0.3639 3.4850 -3.5009 H 0 0 0 0 0 0 -5.5847 2.1844 -2.6126 H 0 0 0 0 0 0 -6.2790 -0.2268 -1.4479 H 0 0 0 0 0 0 0.6492 -0.4606 -2.3213 H 0 0 0 0 0 0 0.8386 -1.9428 -1.3880 H 0 0 0 0 0 0 -0.1998 -0.6553 -0.7797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 30 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03590884 > -11.1605 > 6.45791e-05 > 1 > ZINC03590884-1125 $$$$ ZINC03591092 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0179 0.0041 0.0134 C 0 0 0 0 0 0 -0.0744 1.4120 0.0207 C 0 0 0 0 0 0 1.1135 2.1642 0.0047 C 0 0 0 0 0 0 2.3575 1.5080 -0.0188 C 0 0 0 0 0 0 2.4166 0.0996 -0.0261 C 0 0 0 0 0 0 1.2263 -0.6695 -0.0096 C 0 0 0 0 0 0 1.2402 -2.1634 -0.0173 C 0 0 0 0 0 0 0.2073 -2.8372 -0.0157 O 0 0 0 0 0 0 2.6084 -2.8654 -0.0291 C 0 0 0 0 0 0 2.4520 -4.3234 -0.0146 N 0 0 0 0 0 0 2.3031 -5.0716 -1.1093 C 0 0 0 0 0 0 2.3770 -4.6927 -2.2779 O 0 0 0 0 0 0 2.0189 -6.5068 -0.6809 C 0 0 0 0 0 0 3.1118 -7.4891 -1.1597 C 0 0 0 0 0 0 2.8239 -8.9291 -0.6953 C 0 0 0 0 0 0 1.4280 -9.3918 -1.1469 C 0 0 0 0 0 0 0.3308 -8.4218 -0.6762 C 0 0 0 0 0 0 0.6221 -6.9826 -1.1402 C 0 0 0 0 0 0 2.0669 -6.3187 0.7576 N 0 0 0 0 0 0 2.2954 -5.0494 1.1002 C 0 0 0 0 0 0 2.3560 -4.6323 2.2528 O 0 0 0 0 0 0 1.0351 4.1814 0.0151 Br 0 0 0 0 0 0 -0.9408 -0.5598 0.0258 H 0 0 0 0 0 0 -1.0289 1.9175 0.0386 H 0 0 0 0 0 0 3.2668 2.0909 -0.0314 H 0 0 0 0 0 0 3.3897 -0.3676 -0.0450 H 0 0 0 0 0 0 3.1634 -2.5583 -0.9165 H 0 0 0 0 0 0 3.1851 -2.5463 0.8400 H 0 0 0 0 0 0 3.1633 -7.4687 -2.2502 H 0 0 0 0 0 0 4.0958 -7.1741 -0.8082 H 0 0 0 0 0 0 2.8993 -8.9921 0.3909 H 0 0 0 0 0 0 3.5830 -9.6041 -1.0925 H 0 0 0 0 0 0 1.2268 -10.3942 -0.7666 H 0 0 0 0 0 0 1.4039 -9.4681 -2.2352 H 0 0 0 0 0 0 0.2517 -8.4535 0.4111 H 0 0 0 0 0 0 -0.6376 -8.7444 -1.0606 H 0 0 0 0 0 0 -0.1545 -6.3078 -0.7746 H 0 0 0 0 0 0 0.5649 -6.9391 -2.2297 H 0 0 0 0 0 0 1.8969 -7.0521 1.4258 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 M END > ZINC03591092 > -4.33746 > 7.54604e-05 > 1 > ZINC03591092-1126 $$$$ ZINC03593311 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9221 -0.1488 -2.4303 C 0 0 0 0 0 0 3.1358 1.1307 -2.0636 C 0 0 0 0 0 0 2.3969 2.3001 -2.6181 C 0 0 0 0 0 0 1.3852 2.1638 -3.6077 C 0 0 0 0 0 0 0.7103 3.2229 -4.1152 N 0 0 0 0 0 0 1.0479 4.4379 -3.6299 C 0 0 0 0 0 0 2.0491 4.5938 -2.6478 C 0 0 0 0 0 0 2.7224 3.5362 -2.1414 N 0 0 0 0 0 0 4.0946 1.4725 -1.1072 N 0 0 0 0 0 0 4.8872 0.5725 -0.4656 N 0 0 0 0 0 0 5.6889 1.1467 0.3731 C 0 0 0 0 0 0 5.8497 2.4934 0.6950 N 0 0 0 0 0 0 4.8649 3.0545 1.6292 C 0 0 0 0 0 0 5.0691 4.5163 2.0716 C 0 0 0 0 0 0 4.7783 5.5142 0.9330 C 0 0 0 0 0 0 6.0061 5.7661 0.0445 C 0 0 0 0 0 0 7.0865 4.6888 0.2330 C 0 0 0 0 0 0 6.6176 3.3049 -0.2590 C 0 0 0 0 0 0 7.5994 4.6588 1.6875 C 0 0 0 0 0 0 6.4507 4.7585 2.7112 C 0 0 0 0 0 0 6.8123 0.0925 1.3156 S 0 0 0 0 0 0 3.4927 -0.9533 -1.9898 H 0 0 0 0 0 0 2.1874 -0.4324 -3.1658 H 0 0 0 0 0 0 1.1015 1.2031 -4.0080 H 0 0 0 0 0 0 0.5176 5.2914 -4.0260 H 0 0 0 0 0 0 2.3099 5.5705 -2.2678 H 0 0 0 0 0 0 4.2126 2.4552 -0.8676 H 0 0 0 0 0 0 3.8672 2.9446 1.2013 H 0 0 0 0 0 0 4.8656 2.4264 2.5216 H 0 0 0 0 0 0 4.3183 4.6974 2.8424 H 0 0 0 0 0 0 4.4463 6.4653 1.3512 H 0 0 0 0 0 0 3.9460 5.1523 0.3270 H 0 0 0 0 0 0 6.4353 6.7370 0.2960 H 0 0 0 0 0 0 5.7049 5.8347 -1.0018 H 0 0 0 0 0 0 7.9249 4.9701 -0.4062 H 0 0 0 0 0 0 7.5053 2.7307 -0.5310 H 0 0 0 0 0 0 6.0502 3.4137 -1.1844 H 0 0 0 0 0 0 8.1789 3.7501 1.8556 H 0 0 0 0 0 0 8.2917 5.4856 1.8517 H 0 0 0 0 0 0 6.4571 5.7561 3.1527 H 0 0 0 0 0 0 6.6197 4.0659 3.5366 H 0 0 0 0 0 0 7.3994 1.0758 2.0005 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 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 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 12 1 0 0 0 11 21 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 M END > ZINC03593311 > 58.6164 > 5.78732e-05 > 1 > ZINC03593311-1127 $$$$ ZINC03596296 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 8.9472 2.4037 1.2268 C 0 0 0 0 0 0 8.4275 1.7370 -0.0669 C 0 0 0 0 0 0 8.1942 2.7750 -1.1936 C 0 0 0 0 0 0 6.8852 3.5825 -1.0948 C 0 0 1 0 0 0 6.7501 4.1130 -2.0389 H 0 0 0 0 0 0 5.6575 2.6780 -0.8864 C 0 0 0 0 0 0 5.7765 1.6318 0.2568 C 0 0 1 0 0 0 7.1423 0.8904 0.1629 C 0 0 0 0 0 0 5.5655 2.2783 1.6492 C 0 0 0 0 0 0 4.6651 0.5631 0.0701 C 0 0 0 0 0 0 3.3298 1.1451 0.1010 N 0 0 0 0 0 0 2.2171 0.5080 -0.2744 C 0 0 0 0 0 0 2.2082 -0.6591 -0.6579 O 0 0 0 0 0 0 0.9456 1.2904 -0.1279 C 0 0 0 0 0 0 0.9180 2.6908 -0.3338 C 0 0 0 0 0 0 -0.2908 3.4038 -0.2060 C 0 0 0 0 0 0 -1.4795 2.7222 0.1187 C 0 0 0 0 0 0 -1.4621 1.3276 0.3086 C 0 0 0 0 0 0 -0.2552 0.6151 0.1810 C 0 0 0 0 0 0 -2.9205 0.4934 0.6972 Cl 0 0 0 0 0 0 6.9478 4.5892 -0.1058 O 0 0 0 0 0 0 9.5461 0.7748 -0.5243 C 0 0 0 0 0 0 9.0117 1.6870 2.0461 H 0 0 0 0 0 0 9.9456 2.8176 1.0824 H 0 0 0 0 0 0 8.3326 3.2309 1.5664 H 0 0 0 0 0 0 9.0500 3.4462 -1.2770 H 0 0 0 0 0 0 8.1583 2.2407 -2.1445 H 0 0 0 0 0 0 5.4968 2.1414 -1.8228 H 0 0 0 0 0 0 4.7699 3.2976 -0.7544 H 0 0 0 0 0 0 7.2741 0.2507 1.0370 H 0 0 0 0 0 0 7.0703 0.1962 -0.6761 H 0 0 0 0 0 0 5.6656 1.5420 2.4470 H 0 0 0 0 0 0 6.2681 3.0767 1.8597 H 0 0 0 0 0 0 4.5805 2.7322 1.7489 H 0 0 0 0 0 0 4.7298 -0.1982 0.8499 H 0 0 0 0 0 0 4.7947 0.0368 -0.8783 H 0 0 0 0 0 0 3.2388 2.0826 0.4571 H 0 0 0 0 0 0 1.8171 3.2271 -0.6021 H 0 0 0 0 0 0 -0.3089 4.4728 -0.3626 H 0 0 0 0 0 0 -2.4081 3.2654 0.2158 H 0 0 0 0 0 0 -0.2504 -0.4569 0.3218 H 0 0 0 0 0 0 7.7104 5.1257 -0.2626 H 0 0 0 0 0 0 9.2813 0.2464 -1.4410 H 0 0 0 0 0 0 10.4784 1.3063 -0.7200 H 0 0 0 0 0 0 9.7558 0.0192 0.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 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 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 M END > ZINC03596296 > 4_S_21_6_3_5 > 7_S_10_6_8_9 > 8.75653 > 0.000102329 > 1 > 4_S_21_6_3_5 > 7_S_10_6_8_9 > 4_S_21_6_3_5 > 7_S_10_6_8_9 > ZINC03596296-1128 $$$$ ZINC03604970 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0108 2.0893 4.7690 C 0 0 0 0 0 0 -0.4061 2.4080 6.0829 C 0 0 0 0 0 0 -1.7670 2.5971 6.3837 C 0 0 0 0 0 0 -2.7338 2.4637 5.3711 C 0 0 0 0 0 0 -2.3418 2.1454 4.0562 C 0 0 0 0 0 0 -0.9721 1.9660 3.7421 C 0 0 0 0 0 0 -0.5020 1.6241 2.4451 N 0 0 0 0 0 0 -1.0983 1.8026 1.2546 C 0 0 0 0 0 0 -2.1960 2.3377 1.0987 O 0 0 0 0 0 0 -0.3087 1.3043 0.0405 C 0 0 0 0 0 0 -0.9520 1.7231 -1.2081 N 0 0 0 0 0 0 -0.6221 2.8313 -1.8778 C 0 0 0 0 0 0 0.1899 3.6779 -1.5054 O 0 0 0 0 0 0 -1.3174 2.8992 -3.2406 C 0 0 1 0 0 0 -1.8629 3.8386 -3.3349 H 0 0 0 0 0 0 -0.2426 2.7798 -4.3560 C 0 0 0 0 0 0 -0.7501 2.1040 -5.6341 C 0 0 0 0 0 0 -1.3286 0.7255 -5.3046 C 0 0 0 0 0 0 -2.5605 0.8783 -4.4067 C 0 0 0 0 0 0 -2.3070 1.7145 -3.1284 C 0 0 1 0 0 0 -3.2738 2.1055 -2.8069 H 0 0 0 0 0 0 -1.7891 0.9571 -1.9103 C 0 0 0 0 0 0 -2.1253 -0.1938 -1.6322 O 0 0 0 0 0 0 -2.3306 3.0516 8.2680 Br 0 0 0 0 0 0 1.0395 1.9497 4.5592 H 0 0 0 0 0 0 0.3325 2.5085 6.8643 H 0 0 0 0 0 0 -3.7788 2.6032 5.6049 H 0 0 0 0 0 0 -3.1115 2.0369 3.3064 H 0 0 0 0 0 0 0.4297 1.2441 2.4044 H 0 0 0 0 0 0 -0.2348 0.2166 0.0896 H 0 0 0 0 0 0 0.7122 1.6869 0.0892 H 0 0 0 0 0 0 0.1406 3.7734 -4.5931 H 0 0 0 0 0 0 0.6220 2.2143 -4.0008 H 0 0 0 0 0 0 -1.5053 2.7260 -6.1174 H 0 0 0 0 0 0 0.0693 2.0028 -6.3472 H 0 0 0 0 0 0 -1.6061 0.2081 -6.2241 H 0 0 0 0 0 0 -0.5766 0.1038 -4.8159 H 0 0 0 0 0 0 -3.3523 1.3593 -4.9822 H 0 0 0 0 0 0 -2.9506 -0.1072 -4.1462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03604970 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -17.2266 > 0.000129254 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03604970-1129 $$$$ ZINC03604972 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.7912 0.9199 -4.8508 C 0 0 0 0 0 0 -1.2169 1.2282 -6.1576 C 0 0 0 0 0 0 -2.0530 2.3365 -6.3840 C 0 0 0 0 0 0 -2.4603 3.1394 -5.3036 C 0 0 0 0 0 0 -2.0366 2.8336 -3.9956 C 0 0 0 0 0 0 -1.2051 1.7116 -3.7573 C 0 0 0 0 0 0 -0.7210 1.3515 -2.4703 N 0 0 0 0 0 0 -1.2130 1.6695 -1.2613 C 0 0 0 0 0 0 -2.2314 2.3360 -1.0770 O 0 0 0 0 0 0 -0.4300 1.1186 -0.0658 C 0 0 0 0 0 0 -0.9954 1.6005 1.1961 N 0 0 0 0 0 0 -0.5474 2.6809 1.8531 C 0 0 0 0 0 0 0.2832 3.4947 1.4524 O 0 0 0 0 0 0 -1.1347 2.6968 3.2577 C 0 0 1 0 0 0 -0.3842 2.2008 3.8766 H 0 0 0 0 0 0 -1.5516 3.9870 3.9667 C 0 0 0 0 0 0 -2.0804 3.5794 5.3690 C 0 0 0 0 0 0 -3.1439 2.4411 5.3405 C 0 0 0 0 0 0 -2.7539 1.2317 4.4476 C 0 0 0 0 0 0 -2.3435 1.7998 3.0872 C 0 0 2 0 0 0 -3.1848 2.3729 2.6911 H 0 0 0 0 0 0 -1.8936 0.9247 1.9276 C 0 0 0 0 0 0 -2.3264 -0.2057 1.7091 O 0 0 0 0 0 0 -2.6597 2.7770 -8.2582 Br 0 0 0 0 0 0 -0.1505 0.0637 -4.6991 H 0 0 0 0 0 0 -0.9041 0.6164 -6.9907 H 0 0 0 0 0 0 -3.0972 3.9936 -5.4798 H 0 0 0 0 0 0 -2.3569 3.4796 -3.1917 H 0 0 0 0 0 0 0.0743 0.7340 -2.4603 H 0 0 0 0 0 0 -0.4476 0.0280 -0.0997 H 0 0 0 0 0 0 0.6159 1.4186 -0.1513 H 0 0 0 0 0 0 -2.3203 4.5114 3.3970 H 0 0 0 0 0 0 -0.7037 4.6676 4.0565 H 0 0 0 0 0 0 -2.4884 4.4536 5.8782 H 0 0 0 0 0 0 -1.2373 3.2501 5.9784 H 0 0 0 0 0 0 -4.0843 2.8562 4.9741 H 0 0 0 0 0 0 -3.3484 2.1002 6.3564 H 0 0 0 0 0 0 -3.5954 0.5459 4.3385 H 0 0 0 0 0 0 -1.9370 0.6634 4.8945 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03604972 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -9.03008 > 0.00012024 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03604972-1130 $$$$ ZINC03604974 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0277 0.7406 -4.7610 C 0 0 0 0 0 0 -1.5180 0.9697 -6.0615 C 0 0 0 0 0 0 -2.1932 2.1670 -6.3598 C 0 0 0 0 0 0 -2.3748 3.1377 -5.3585 C 0 0 0 0 0 0 -1.8860 2.9115 -4.0570 C 0 0 0 0 0 0 -1.2162 1.7027 -3.7449 C 0 0 0 0 0 0 -0.6780 1.4118 -2.4620 N 0 0 0 0 0 0 -1.0135 1.9268 -1.2673 C 0 0 0 0 0 0 -1.8994 2.7634 -1.0936 O 0 0 0 0 0 0 -0.2194 1.3932 -0.0715 C 0 0 0 0 0 0 -0.8559 1.7799 1.1892 N 0 0 0 0 0 0 -0.5066 2.8511 1.9169 C 0 0 0 0 0 0 0.4235 3.6252 1.6970 O 0 0 0 0 0 0 -1.4800 2.9973 3.0763 C 0 0 2 0 0 0 -2.2948 3.6062 2.6780 H 0 0 0 0 0 0 -1.0753 3.5747 4.4344 C 0 0 0 0 0 0 -2.3456 3.5553 5.3277 C 0 0 0 0 0 0 -3.0780 2.1804 5.3616 C 0 0 0 0 0 0 -3.2926 1.5429 3.9617 C 0 0 0 0 0 0 -1.9371 1.5638 3.2523 C 0 0 1 0 0 0 -1.2245 1.0167 3.8731 H 0 0 0 0 0 0 -1.7322 1.0084 1.8497 C 0 0 0 0 0 0 -2.2327 -0.0423 1.4519 O 0 0 0 0 0 0 -2.8927 2.4935 -8.2251 Br 0 0 0 0 0 0 -0.5136 -0.1863 -4.5528 H 0 0 0 0 0 0 -1.3783 0.2285 -6.8344 H 0 0 0 0 0 0 -2.8881 4.0590 -5.5906 H 0 0 0 0 0 0 -2.0308 3.6838 -3.3162 H 0 0 0 0 0 0 0.0109 0.6779 -2.4338 H 0 0 0 0 0 0 -0.1427 0.3066 -0.1374 H 0 0 0 0 0 0 0.7986 1.7830 -0.1226 H 0 0 0 0 0 0 -0.6991 4.5926 4.3214 H 0 0 0 0 0 0 -0.2728 2.9878 4.8834 H 0 0 0 0 0 0 -3.0430 4.3091 4.9586 H 0 0 0 0 0 0 -2.0891 3.8630 6.3423 H 0 0 0 0 0 0 -4.0371 2.2852 5.8706 H 0 0 0 0 0 0 -2.4932 1.4918 5.9735 H 0 0 0 0 0 0 -4.0378 2.0981 3.3901 H 0 0 0 0 0 0 -3.6619 0.5206 4.0554 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03604974 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -9.04453 > 0.00011454 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03604974-1131 $$$$ ZINC03604975 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0107 2.0896 4.7689 C 0 0 0 0 0 0 -0.4058 2.4083 6.0828 C 0 0 0 0 0 0 -1.7668 2.5974 6.3837 C 0 0 0 0 0 0 -2.7337 2.4638 5.3713 C 0 0 0 0 0 0 -2.3418 2.1455 4.0563 C 0 0 0 0 0 0 -0.9720 1.9661 3.7422 C 0 0 0 0 0 0 -0.5020 1.6241 2.4451 N 0 0 0 0 0 0 -1.0985 1.8024 1.2546 C 0 0 0 0 0 0 -2.1963 2.3372 1.0988 O 0 0 0 0 0 0 -0.3090 1.3041 0.0405 C 0 0 0 0 0 0 -0.9525 1.7225 -1.2081 N 0 0 0 0 0 0 -1.7895 0.9567 -1.9105 C 0 0 0 0 0 0 -2.1256 -0.1943 -1.6328 O 0 0 0 0 0 0 -2.3072 1.7143 -3.1286 C 0 0 2 0 0 0 -3.2740 2.1052 -2.8072 H 0 0 0 0 0 0 -2.5604 0.8784 -4.4071 C 0 0 0 0 0 0 -1.3284 0.7257 -5.3049 C 0 0 0 0 0 0 -0.7499 2.1043 -5.6340 C 0 0 0 0 0 0 -0.2425 2.7799 -4.3556 C 0 0 0 0 0 0 -1.3176 2.8991 -3.2404 C 0 0 2 0 0 0 -1.8631 3.8384 -3.3346 H 0 0 0 0 0 0 -0.6225 2.8309 -1.8775 C 0 0 0 0 0 0 0.1895 3.6775 -1.5049 O 0 0 0 0 0 0 -2.3301 3.0520 8.2681 Br 0 0 0 0 0 0 1.0397 1.9500 4.5591 H 0 0 0 0 0 0 0.3328 2.5089 6.8642 H 0 0 0 0 0 0 -3.7787 2.6034 5.6051 H 0 0 0 0 0 0 -3.1115 2.0369 3.3067 H 0 0 0 0 0 0 0.4297 1.2443 2.4043 H 0 0 0 0 0 0 -0.2352 0.2164 0.0897 H 0 0 0 0 0 0 0.7119 1.6866 0.0891 H 0 0 0 0 0 0 -3.3521 1.3595 -4.9826 H 0 0 0 0 0 0 -2.9506 -0.1072 -4.1469 H 0 0 0 0 0 0 -1.6058 0.2085 -6.2245 H 0 0 0 0 0 0 -0.5765 0.1039 -4.8161 H 0 0 0 0 0 0 -1.5049 2.7264 -6.1173 H 0 0 0 0 0 0 0.0697 2.0032 -6.3470 H 0 0 0 0 0 0 0.1407 3.7735 -4.5925 H 0 0 0 0 0 0 0.6220 2.2143 -4.0004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03604975 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -17.2269 > 0.000127686 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03604975-1132 $$$$ ZINC03605071 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.2971 -0.7310 0.2535 C 0 0 0 0 0 0 -5.2814 0.1873 -0.1561 C 0 0 0 0 0 0 -4.9043 1.4799 -0.5651 C 0 0 0 0 0 0 -3.5467 1.8540 -0.5688 C 0 0 0 0 0 0 -2.5487 0.9358 -0.1674 C 0 0 0 0 0 0 -2.9379 -0.3611 0.2513 C 0 0 0 0 0 0 -1.2024 1.3970 -0.1938 N 0 0 0 0 0 0 -0.0515 0.7245 -0.0419 C 0 0 0 0 0 0 0.0305 -0.4864 0.1627 O 0 0 0 0 0 0 1.2198 1.5721 -0.1455 C 0 0 0 0 0 0 2.4181 0.7330 -0.0556 N 0 0 0 0 0 0 3.0768 0.2608 -1.1182 C 0 0 0 0 0 0 2.7303 0.3888 -2.2921 O 0 0 0 0 0 0 4.3961 -0.4057 -0.7176 C 0 0 1 0 0 0 4.4361 -1.4212 -1.1126 H 0 0 0 0 0 0 5.5729 0.4417 -1.2752 C 0 0 0 0 0 0 6.8369 0.3890 -0.4108 C 0 0 0 0 0 0 6.5100 0.8134 1.0232 C 0 0 0 0 0 0 5.5406 -0.1903 1.6557 C 0 0 0 0 0 0 4.2581 -0.4357 0.8235 C 0 0 1 0 0 0 3.8728 -1.4146 1.1135 H 0 0 0 0 0 0 3.0905 0.5124 1.0755 C 0 0 0 0 0 0 2.8217 0.9794 2.1822 O 0 0 0 0 0 0 -3.1165 3.4528 -1.0700 Cl 0 0 0 0 0 0 -4.5819 -1.7234 0.5728 H 0 0 0 0 0 0 -6.3237 -0.0982 -0.1537 H 0 0 0 0 0 0 -5.6570 2.1890 -0.8766 H 0 0 0 0 0 0 -2.2165 -1.0925 0.5815 H 0 0 0 0 0 0 -1.1094 2.3798 -0.4029 H 0 0 0 0 0 0 1.2089 2.1227 -1.0878 H 0 0 0 0 0 0 1.2141 2.3197 0.6496 H 0 0 0 0 0 0 5.8061 0.1097 -2.2879 H 0 0 0 0 0 0 5.2810 1.4897 -1.3753 H 0 0 0 0 0 0 7.2614 -0.6161 -0.4209 H 0 0 0 0 0 0 7.5972 1.0497 -0.8300 H 0 0 0 0 0 0 7.4250 0.8635 1.6152 H 0 0 0 0 0 0 6.0799 1.8163 1.0349 H 0 0 0 0 0 0 6.0583 -1.1421 1.7802 H 0 0 0 0 0 0 5.2832 0.1330 2.6659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605071 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -18.5198 > 9.58106e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03605071-1133 $$$$ ZINC03605074 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.6988 4.2735 -0.4390 C 0 0 0 0 0 0 1.7095 3.3479 -0.1200 C 0 0 0 0 0 0 1.3620 2.0453 0.2834 C 0 0 0 0 0 0 0.0080 1.6684 0.3716 C 0 0 0 0 0 0 -1.0157 2.5936 0.0613 C 0 0 0 0 0 0 -0.6568 3.9009 -0.3522 C 0 0 0 0 0 0 -2.3566 2.1286 0.1700 N 0 0 0 0 0 0 -3.5163 2.8001 0.1051 C 0 0 0 0 0 0 -3.6144 4.0130 -0.0786 O 0 0 0 0 0 0 -4.7767 1.9480 0.2806 C 0 0 0 0 0 0 -5.9704 2.7915 0.3688 N 0 0 0 0 0 0 -6.5128 3.2015 1.5252 C 0 0 0 0 0 0 -6.0376 3.0651 2.6513 O 0 0 0 0 0 0 -7.8994 3.7708 1.2584 C 0 0 1 0 0 0 -8.5782 2.9301 1.4161 H 0 0 0 0 0 0 -8.4595 4.9766 2.0155 C 0 0 0 0 0 0 -9.8902 5.2284 1.4661 C 0 0 0 0 0 0 -9.9699 5.3005 -0.0884 C 0 0 0 0 0 0 -9.2180 4.1522 -0.8151 C 0 0 0 0 0 0 -7.8100 4.0971 -0.2181 C 0 0 2 0 0 0 -7.3427 5.0741 -0.3602 H 0 0 0 0 0 0 -6.7580 3.0973 -0.6728 C 0 0 0 0 0 0 -6.6573 2.6812 -1.8259 O 0 0 0 0 0 0 -0.3859 0.0575 0.8636 Cl 0 0 0 0 0 0 0.9606 5.2739 -0.7534 H 0 0 0 0 0 0 2.7489 3.6356 -0.1872 H 0 0 0 0 0 0 2.1347 1.3307 0.5257 H 0 0 0 0 0 0 -1.3993 4.6388 -0.6140 H 0 0 0 0 0 0 -2.4336 1.1425 0.3696 H 0 0 0 0 0 0 -4.8576 1.2574 -0.5605 H 0 0 0 0 0 0 -4.6781 1.3365 1.1793 H 0 0 0 0 0 0 -7.8260 5.8531 1.8712 H 0 0 0 0 0 0 -8.4869 4.7782 3.0880 H 0 0 0 0 0 0 -10.2966 6.1432 1.8997 H 0 0 0 0 0 0 -10.5429 4.4242 1.8091 H 0 0 0 0 0 0 -9.5479 6.2533 -0.4121 H 0 0 0 0 0 0 -11.0136 5.3177 -0.4049 H 0 0 0 0 0 0 -9.1719 4.3405 -1.8888 H 0 0 0 0 0 0 -9.7347 3.2008 -0.6817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605074 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -10.3503 > 7.48656e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03605074-1134 $$$$ ZINC03605076 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4385 2.3230 -0.2824 C 0 0 0 0 0 0 -1.0842 1.0374 0.1668 C 0 0 0 0 0 0 0.2499 0.7644 0.5217 C 0 0 0 0 0 0 1.2277 1.7736 0.4318 C 0 0 0 0 0 0 0.8805 3.0714 -0.0105 C 0 0 0 0 0 0 -0.4637 3.3356 -0.3739 C 0 0 0 0 0 0 1.9309 4.0296 -0.0784 N 0 0 0 0 0 0 1.8862 5.3529 -0.2951 C 0 0 0 0 0 0 0.8557 5.9965 -0.4906 O 0 0 0 0 0 0 3.2428 6.0637 -0.2860 C 0 0 0 0 0 0 3.0725 7.5165 -0.3545 N 0 0 0 0 0 0 3.1121 8.2295 -1.4897 C 0 0 0 0 0 0 3.3581 7.8111 -2.6199 O 0 0 0 0 0 0 2.7605 9.6755 -1.1757 C 0 0 2 0 0 0 1.6719 9.7190 -1.2556 H 0 0 0 0 0 0 3.3418 10.8599 -1.9510 C 0 0 0 0 0 0 2.7345 12.1465 -1.3282 C 0 0 0 0 0 0 2.8569 12.2204 0.2234 C 0 0 0 0 0 0 2.4347 10.9168 0.9544 C 0 0 0 0 0 0 3.1815 9.7662 0.2765 C 0 0 1 0 0 0 4.2514 9.9738 0.3443 H 0 0 0 0 0 0 3.0414 8.3170 0.7215 C 0 0 0 0 0 0 3.0064 7.9667 1.9000 O 0 0 0 0 0 0 2.8602 1.4039 0.8686 Cl 0 0 0 0 0 0 -2.4609 2.5366 -0.5602 H 0 0 0 0 0 0 -1.8335 0.2618 0.2363 H 0 0 0 0 0 0 0.5267 -0.2220 0.8636 H 0 0 0 0 0 0 -0.7766 4.3045 -0.7312 H 0 0 0 0 0 0 2.8461 3.6485 0.1099 H 0 0 0 0 0 0 3.7896 5.7887 0.6177 H 0 0 0 0 0 0 3.8350 5.7078 -1.1306 H 0 0 0 0 0 0 3.0876 10.7870 -3.0095 H 0 0 0 0 0 0 4.4306 10.8707 -1.8861 H 0 0 0 0 0 0 1.6774 12.1972 -1.5940 H 0 0 0 0 0 0 3.1940 13.0277 -1.7780 H 0 0 0 0 0 0 2.2729 13.0610 0.6005 H 0 0 0 0 0 0 3.8940 12.4439 0.4784 H 0 0 0 0 0 0 1.3556 10.7673 0.8940 H 0 0 0 0 0 0 2.6889 10.9684 2.0142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605076 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -10.3507 > 7.23576e-05 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03605076-1135 $$$$ ZINC03605078 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.2972 -0.7308 0.2533 C 0 0 0 0 0 0 -5.2814 0.1872 -0.1572 C 0 0 0 0 0 0 -4.9041 1.4796 -0.5667 C 0 0 0 0 0 0 -3.5465 1.8537 -0.5699 C 0 0 0 0 0 0 -2.5487 0.9358 -0.1675 C 0 0 0 0 0 0 -2.9381 -0.3609 0.2517 C 0 0 0 0 0 0 -1.2025 1.3971 -0.1934 N 0 0 0 0 0 0 -0.0516 0.7247 -0.0406 C 0 0 0 0 0 0 0.0304 -0.4861 0.1647 O 0 0 0 0 0 0 1.2197 1.5723 -0.1440 C 0 0 0 0 0 0 2.4181 0.7331 -0.0542 N 0 0 0 0 0 0 3.0911 0.5124 1.0766 C 0 0 0 0 0 0 2.8228 0.9793 2.1834 O 0 0 0 0 0 0 4.2584 -0.4358 0.8238 C 0 0 2 0 0 0 3.8732 -1.4147 1.1138 H 0 0 0 0 0 0 5.5414 -0.1906 1.6553 C 0 0 0 0 0 0 6.5105 0.8132 1.0226 C 0 0 0 0 0 0 6.8367 0.3890 -0.4117 C 0 0 0 0 0 0 5.5721 0.4420 -1.2754 C 0 0 0 0 0 0 4.3957 -0.4055 -0.7174 C 0 0 2 0 0 0 4.4354 -1.4210 -1.1125 H 0 0 0 0 0 0 3.0761 0.2611 -1.1172 C 0 0 0 0 0 0 2.7290 0.3892 -2.2909 O 0 0 0 0 0 0 -3.1162 3.4523 -1.0718 Cl 0 0 0 0 0 0 -4.5822 -1.7231 0.5730 H 0 0 0 0 0 0 -6.3236 -0.0983 -0.1553 H 0 0 0 0 0 0 -5.6567 2.1884 -0.8790 H 0 0 0 0 0 0 -2.2168 -1.0921 0.5826 H 0 0 0 0 0 0 -1.1093 2.3798 -0.4030 H 0 0 0 0 0 0 1.2089 2.1232 -1.0861 H 0 0 0 0 0 0 1.2140 2.3195 0.6514 H 0 0 0 0 0 0 6.0591 -1.1424 1.7795 H 0 0 0 0 0 0 5.2845 0.1325 2.6658 H 0 0 0 0 0 0 7.4258 0.8632 1.6141 H 0 0 0 0 0 0 6.0804 1.8161 1.0346 H 0 0 0 0 0 0 7.2611 -0.6162 -0.4222 H 0 0 0 0 0 0 7.5968 1.0498 -0.8312 H 0 0 0 0 0 0 5.8048 0.1101 -2.2884 H 0 0 0 0 0 0 5.2803 1.4899 -1.3752 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605078 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -18.52 > 6.72256e-05 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03605078-1136 $$$$ ZINC03605086 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4047 2.3596 6.0936 C 0 0 0 0 0 0 -0.0075 2.0473 4.7786 C 0 0 0 0 0 0 -0.9636 1.9522 3.7438 C 0 0 0 0 0 0 -2.3322 2.1536 4.0518 C 0 0 0 0 0 0 -2.7278 2.4649 5.3669 C 0 0 0 0 0 0 -1.7650 2.5706 6.3872 C 0 0 0 0 0 0 -4.6800 2.7514 5.7958 Br 0 0 0 0 0 0 -0.4890 1.6157 2.4454 N 0 0 0 0 0 0 -1.0752 1.8169 1.2536 C 0 0 0 0 0 0 -2.1630 2.3715 1.0992 O 0 0 0 0 0 0 -0.2870 1.3204 0.0379 C 0 0 0 0 0 0 -0.9366 1.7342 -1.2091 N 0 0 0 0 0 0 -0.6120 2.8409 -1.8840 C 0 0 0 0 0 0 0.2018 3.6892 -1.5195 O 0 0 0 0 0 0 -1.3154 2.9037 -3.2429 C 0 0 1 0 0 0 -1.8631 3.8419 -3.3366 H 0 0 0 0 0 0 -0.2470 2.7830 -4.3643 C 0 0 0 0 0 0 -0.7609 2.1028 -5.6375 C 0 0 0 0 0 0 -1.3350 0.7242 -5.3008 C 0 0 0 0 0 0 -2.5619 0.8774 -4.3960 C 0 0 0 0 0 0 -2.3024 1.7176 -3.1217 C 0 0 1 0 0 0 -3.2679 2.1079 -2.7956 H 0 0 0 0 0 0 -1.7761 0.9647 -1.9044 C 0 0 0 0 0 0 -2.1078 -0.1863 -1.6213 O 0 0 0 0 0 0 0.3339 2.4378 6.8781 H 0 0 0 0 0 0 1.0417 1.8906 4.5731 H 0 0 0 0 0 0 -3.1010 2.0677 3.2989 H 0 0 0 0 0 0 -2.0757 2.8098 7.3937 H 0 0 0 0 0 0 0.4366 1.2207 2.4066 H 0 0 0 0 0 0 -0.2074 0.2332 0.0878 H 0 0 0 0 0 0 0.7319 1.7086 0.0834 H 0 0 0 0 0 0 0.1330 3.7766 -4.6065 H 0 0 0 0 0 0 0.6206 2.2200 -4.0127 H 0 0 0 0 0 0 -1.5201 2.7220 -6.1181 H 0 0 0 0 0 0 0.0544 2.0009 -6.3553 H 0 0 0 0 0 0 -1.6171 0.2037 -6.2172 H 0 0 0 0 0 0 -0.5791 0.1051 -4.8148 H 0 0 0 0 0 0 -3.3579 1.3554 -4.9682 H 0 0 0 0 0 0 -2.9488 -0.1081 -4.1305 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605086 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -11.9854 > 0.000113895 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC03605086-1137 $$$$ ZINC03605088 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.9929 -0.9849 -0.4219 C 0 0 0 0 0 0 -0.0320 -0.0185 -0.4199 C 0 0 0 0 0 0 0.2154 1.2889 0.0526 C 0 0 0 0 0 0 1.5049 1.6089 0.5460 C 0 0 0 0 0 0 2.5281 0.6417 0.5442 C 0 0 0 0 0 0 2.2740 -0.6539 0.0583 C 0 0 0 0 0 0 4.3625 1.1073 1.2482 Br 0 0 0 0 0 0 -0.8737 2.2046 0.0400 N 0 0 0 0 0 0 -0.8488 3.5472 0.0738 C 0 0 0 0 0 0 0.1798 4.2227 0.0930 O 0 0 0 0 0 0 -2.2177 4.2339 0.0588 C 0 0 0 0 0 0 -2.0768 5.6809 0.2330 N 0 0 0 0 0 0 -2.1650 6.3040 1.4177 C 0 0 0 0 0 0 -2.2362 5.7735 2.5251 O 0 0 0 0 0 0 -2.2934 7.8040 1.1907 C 0 0 1 0 0 0 -3.3691 7.9919 1.1872 H 0 0 0 0 0 0 -1.6377 8.8395 2.1066 C 0 0 0 0 0 0 -2.0173 10.2385 1.5489 C 0 0 0 0 0 0 -1.7489 10.4082 0.0234 C 0 0 0 0 0 0 -2.2679 9.2306 -0.8461 C 0 0 0 0 0 0 -1.7365 7.9436 -0.2112 C 0 0 2 0 0 0 -0.6465 8.0063 -0.1788 H 0 0 0 0 0 0 -2.0260 6.5619 -0.7769 C 0 0 0 0 0 0 -2.1590 6.3222 -1.9760 O 0 0 0 0 0 0 0.7973 -1.9809 -0.7918 H 0 0 0 0 0 0 -1.0083 -0.2919 -0.7939 H 0 0 0 0 0 0 1.7343 2.5876 0.9396 H 0 0 0 0 0 0 3.0638 -1.3908 0.0600 H 0 0 0 0 0 0 -1.7887 1.7945 -0.0533 H 0 0 0 0 0 0 -2.7182 4.0096 -0.8846 H 0 0 0 0 0 0 -2.8402 3.8159 0.8518 H 0 0 0 0 0 0 -0.5547 8.7082 2.1271 H 0 0 0 0 0 0 -1.9906 8.7239 3.1324 H 0 0 0 0 0 0 -1.4886 11.0137 2.1054 H 0 0 0 0 0 0 -3.0781 10.4131 1.7352 H 0 0 0 0 0 0 -0.6729 10.5064 -0.1291 H 0 0 0 0 0 0 -2.1829 11.3458 -0.3266 H 0 0 0 0 0 0 -1.9142 9.3253 -1.8739 H 0 0 0 0 0 0 -3.3581 9.2242 -0.8848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605088 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -3.78668 > 0.000100918 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC03605088-1138 $$$$ ZINC03605089 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0585 -0.8346 -0.8260 C 0 0 0 0 0 0 0.0253 0.1159 -0.7116 C 0 0 0 0 0 0 0.2208 1.3027 0.0282 C 0 0 0 0 0 0 1.4650 1.5137 0.6730 C 0 0 0 0 0 0 2.4967 0.5623 0.5584 C 0 0 0 0 0 0 2.2954 -0.6102 -0.1926 C 0 0 0 0 0 0 4.2665 0.8721 1.4797 Br 0 0 0 0 0 0 -0.8746 2.2067 0.1136 N 0 0 0 0 0 0 -0.8660 3.5181 0.4043 C 0 0 0 0 0 0 0.1505 4.1716 0.6370 O 0 0 0 0 0 0 -2.2366 4.2014 0.4199 C 0 0 0 0 0 0 -2.0905 5.6574 0.4702 N 0 0 0 0 0 0 -2.1324 6.3842 1.5967 C 0 0 0 0 0 0 -2.3672 5.9767 2.7331 O 0 0 0 0 0 0 -1.8043 7.8310 1.2616 C 0 0 2 0 0 0 -0.7159 7.8910 1.3320 H 0 0 0 0 0 0 -2.3962 9.0168 2.0266 C 0 0 0 0 0 0 -1.8122 10.3037 1.3825 C 0 0 0 0 0 0 -1.9481 10.3561 -0.1688 C 0 0 0 0 0 0 -1.5134 9.0493 -0.8868 C 0 0 0 0 0 0 -2.2385 7.8972 -0.1883 C 0 0 1 0 0 0 -3.3117 8.0891 -0.2497 H 0 0 0 0 0 0 -2.0815 6.4445 -0.6159 C 0 0 0 0 0 0 -2.0542 6.0779 -1.7898 O 0 0 0 0 0 0 0.9034 -1.7366 -1.4001 H 0 0 0 0 0 0 -0.9163 -0.0739 -1.2068 H 0 0 0 0 0 0 1.6523 2.3943 1.2687 H 0 0 0 0 0 0 3.0914 -1.3357 -0.2763 H 0 0 0 0 0 0 -1.7747 1.8278 -0.1323 H 0 0 0 0 0 0 -2.8014 3.9092 -0.4670 H 0 0 0 0 0 0 -2.7998 3.8425 1.2829 H 0 0 0 0 0 0 -2.1321 8.9610 3.0838 H 0 0 0 0 0 0 -3.4855 9.0114 1.9708 H 0 0 0 0 0 0 -0.7538 10.3726 1.6390 H 0 0 0 0 0 0 -2.2805 11.1841 1.8250 H 0 0 0 0 0 0 -1.3789 11.1999 -0.5612 H 0 0 0 0 0 0 -2.9903 10.5620 -0.4181 H 0 0 0 0 0 0 -0.4319 8.9159 -0.8331 H 0 0 0 0 0 0 -1.7765 9.0841 -1.9450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605089 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -3.79615 > 8.54418e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC03605089-1139 $$$$ ZINC03605090 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4032 2.3644 6.0923 C 0 0 0 0 0 0 -0.0067 2.0508 4.7775 C 0 0 0 0 0 0 -0.9635 1.9524 3.7437 C 0 0 0 0 0 0 -2.3322 2.1519 4.0527 C 0 0 0 0 0 0 -2.7271 2.4645 5.3676 C 0 0 0 0 0 0 -1.7636 2.5734 6.3868 C 0 0 0 0 0 0 -4.6794 2.7482 5.7978 Br 0 0 0 0 0 0 -0.4895 1.6147 2.4454 N 0 0 0 0 0 0 -1.0770 1.8135 1.2538 C 0 0 0 0 0 0 -2.1658 2.3663 1.0996 O 0 0 0 0 0 0 -0.2892 1.3166 0.0381 C 0 0 0 0 0 0 -0.9382 1.7314 -1.2089 N 0 0 0 0 0 0 -1.7776 0.9630 -1.9055 C 0 0 0 0 0 0 -2.1099 -0.1882 -1.6240 O 0 0 0 0 0 0 -2.3028 1.7175 -3.1223 C 0 0 2 0 0 0 -3.2683 2.1079 -2.7965 H 0 0 0 0 0 0 -2.5619 0.8787 -4.3978 C 0 0 0 0 0 0 -1.3345 0.7258 -5.3019 C 0 0 0 0 0 0 -0.7595 2.1045 -5.6368 C 0 0 0 0 0 0 -0.2461 2.7832 -4.3626 C 0 0 0 0 0 0 -1.3152 2.9032 -3.2417 C 0 0 2 0 0 0 -1.8624 3.8417 -3.3348 H 0 0 0 0 0 0 -0.6127 2.8386 -1.8825 C 0 0 0 0 0 0 0.2012 3.6862 -1.5165 O 0 0 0 0 0 0 0.3360 2.4451 6.8760 H 0 0 0 0 0 0 1.0427 1.8956 4.5713 H 0 0 0 0 0 0 -3.1015 2.0634 3.3005 H 0 0 0 0 0 0 -2.0738 2.8137 7.3933 H 0 0 0 0 0 0 0.4366 1.2212 2.4063 H 0 0 0 0 0 0 -0.2110 0.2292 0.0877 H 0 0 0 0 0 0 0.7302 1.7034 0.0838 H 0 0 0 0 0 0 -3.3573 1.3577 -4.9699 H 0 0 0 0 0 0 -2.9495 -0.1069 -4.1335 H 0 0 0 0 0 0 -1.6163 0.2065 -6.2190 H 0 0 0 0 0 0 -0.5792 0.1059 -4.8160 H 0 0 0 0 0 0 -1.5180 2.7247 -6.1172 H 0 0 0 0 0 0 0.0562 2.0031 -6.3541 H 0 0 0 0 0 0 0.1346 3.7768 -4.6034 H 0 0 0 0 0 0 0.6210 2.2193 -4.0110 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605090 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -11.9857 > 0.000136834 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC03605090-1140 $$$$ ZINC03605181 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4074 2.3686 6.0929 C 0 0 0 0 0 0 -0.0114 2.0556 4.7779 C 0 0 0 0 0 0 -0.9691 1.9536 3.7454 C 0 0 0 0 0 0 -2.3381 2.1489 4.0556 C 0 0 0 0 0 0 -2.7329 2.4609 5.3711 C 0 0 0 0 0 0 -1.7681 2.5734 6.3892 C 0 0 0 0 0 0 -4.4011 2.6985 5.7401 Cl 0 0 0 0 0 0 -0.4952 1.6162 2.4470 N 0 0 0 0 0 0 -1.0838 1.8118 1.2555 C 0 0 0 0 0 0 -2.1743 2.3612 1.1002 O 0 0 0 0 0 0 -0.2948 1.3154 0.0403 C 0 0 0 0 0 0 -0.9423 1.7309 -1.2072 N 0 0 0 0 0 0 -0.6166 2.8386 -1.8800 C 0 0 0 0 0 0 0.1967 3.6863 -1.5129 O 0 0 0 0 0 0 -1.3179 2.9036 -3.2399 C 0 0 1 0 0 0 -1.8653 3.8419 -3.3329 H 0 0 0 0 0 0 -0.2477 2.7844 -4.3598 C 0 0 0 0 0 0 -0.7598 2.1063 -5.6348 C 0 0 0 0 0 0 -1.3346 0.7273 -5.3012 C 0 0 0 0 0 0 -2.5628 0.8792 -4.3980 C 0 0 0 0 0 0 -2.3051 1.7174 -3.1219 C 0 0 1 0 0 0 -3.2711 2.1073 -2.7967 H 0 0 0 0 0 0 -1.7808 0.9625 -1.9051 C 0 0 0 0 0 0 -2.1127 -0.1891 -1.6247 O 0 0 0 0 0 0 0.3324 2.4521 6.8757 H 0 0 0 0 0 0 1.0382 1.9036 4.5706 H 0 0 0 0 0 0 -3.1063 2.0570 3.3026 H 0 0 0 0 0 0 -2.0757 2.8131 7.3966 H 0 0 0 0 0 0 0.4320 1.2254 2.4081 H 0 0 0 0 0 0 -0.2167 0.2280 0.0896 H 0 0 0 0 0 0 0.7246 1.7022 0.0871 H 0 0 0 0 0 0 0.1329 3.7784 -4.5997 H 0 0 0 0 0 0 0.6192 2.2207 -4.0076 H 0 0 0 0 0 0 -1.5180 2.7265 -6.1156 H 0 0 0 0 0 0 0.0567 2.0055 -6.3515 H 0 0 0 0 0 0 -1.6154 0.2083 -6.2188 H 0 0 0 0 0 0 -0.5796 0.1074 -4.8149 H 0 0 0 0 0 0 -3.3579 1.3583 -4.9706 H 0 0 0 0 0 0 -2.9503 -0.1065 -4.1346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605181 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -12.0431 > 0.000162184 > 1 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC03605181-1141 $$$$ ZINC03605182 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.9999 -0.9821 -0.4319 C 0 0 0 0 0 0 -0.0248 -0.0157 -0.4258 C 0 0 0 0 0 0 0.2230 1.2897 0.0520 C 0 0 0 0 0 0 1.5126 1.6076 0.5464 C 0 0 0 0 0 0 2.5362 0.6401 0.5406 C 0 0 0 0 0 0 2.2812 -0.6536 0.0493 C 0 0 0 0 0 0 4.1035 1.0355 1.1429 Cl 0 0 0 0 0 0 -0.8662 2.2051 0.0436 N 0 0 0 0 0 0 -0.8424 3.5476 0.0834 C 0 0 0 0 0 0 0.1852 4.2245 0.1058 O 0 0 0 0 0 0 -2.2122 4.2326 0.0715 C 0 0 0 0 0 0 -2.0728 5.6802 0.2417 N 0 0 0 0 0 0 -2.1601 6.3066 1.4248 C 0 0 0 0 0 0 -2.2293 5.7793 2.5338 O 0 0 0 0 0 0 -2.2905 7.8058 1.1937 C 0 0 1 0 0 0 -3.3664 7.9924 1.1912 H 0 0 0 0 0 0 -1.6347 8.8446 2.1057 C 0 0 0 0 0 0 -2.0167 10.2415 1.5447 C 0 0 0 0 0 0 -1.7507 10.4073 0.0183 C 0 0 0 0 0 0 -2.2696 9.2266 -0.8471 C 0 0 0 0 0 0 -1.7358 7.9421 -0.2093 C 0 0 2 0 0 0 -0.6458 8.0060 -0.1787 H 0 0 0 0 0 0 -2.0246 6.5585 -0.7707 C 0 0 0 0 0 0 -2.1592 6.3154 -1.9690 O 0 0 0 0 0 0 0.8041 -1.9765 -0.8059 H 0 0 0 0 0 0 -1.0011 -0.2874 -0.8007 H 0 0 0 0 0 0 1.7400 2.5854 0.9435 H 0 0 0 0 0 0 3.0696 -1.3922 0.0468 H 0 0 0 0 0 0 -1.7808 1.7946 -0.0515 H 0 0 0 0 0 0 -2.7158 4.0055 -0.8696 H 0 0 0 0 0 0 -2.8312 3.8155 0.8677 H 0 0 0 0 0 0 -0.5515 8.7146 2.1250 H 0 0 0 0 0 0 -1.9860 8.7314 3.1324 H 0 0 0 0 0 0 -1.4882 11.0189 2.0983 H 0 0 0 0 0 0 -3.0774 10.4154 1.7320 H 0 0 0 0 0 0 -0.6750 10.5063 -0.1360 H 0 0 0 0 0 0 -2.1863 11.3434 -0.3337 H 0 0 0 0 0 0 -1.9175 9.3189 -1.8756 H 0 0 0 0 0 0 -3.3598 9.2189 -0.8842 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605182 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > -3.8447 > 8.76032e-05 > 1 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > 15_S_13_21_17_16 > 21_S_23_15_20_22 > ZINC03605182-1142 $$$$ ZINC03605184 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0632 -0.8337 -0.8266 C 0 0 0 0 0 0 0.0306 0.1173 -0.7117 C 0 0 0 0 0 0 0.2267 1.3031 0.0294 C 0 0 0 0 0 0 1.4708 1.5128 0.6749 C 0 0 0 0 0 0 2.5023 0.5606 0.5600 C 0 0 0 0 0 0 2.3000 -0.6111 -0.1925 C 0 0 0 0 0 0 4.0141 0.8239 1.3476 Cl 0 0 0 0 0 0 -0.8684 2.2073 0.1156 N 0 0 0 0 0 0 -0.8603 3.5184 0.4080 C 0 0 0 0 0 0 0.1556 4.1725 0.6415 O 0 0 0 0 0 0 -2.2314 4.2006 0.4244 C 0 0 0 0 0 0 -2.0864 5.6568 0.4734 N 0 0 0 0 0 0 -2.1277 6.3845 1.5994 C 0 0 0 0 0 0 -2.3612 5.9779 2.7364 O 0 0 0 0 0 0 -1.8010 7.8312 1.2628 C 0 0 2 0 0 0 -0.7125 7.8921 1.3320 H 0 0 0 0 0 0 -2.3928 9.0172 2.0276 C 0 0 0 0 0 0 -1.8105 10.3041 1.3819 C 0 0 0 0 0 0 -1.9482 10.3552 -0.1694 C 0 0 0 0 0 0 -1.5133 9.0481 -0.8868 C 0 0 0 0 0 0 -2.2367 7.8960 -0.1866 C 0 0 1 0 0 0 -3.3101 8.0870 -0.2470 H 0 0 0 0 0 0 -2.0791 6.4431 -0.6133 C 0 0 0 0 0 0 -2.0529 6.0757 -1.7869 O 0 0 0 0 0 0 0.9076 -1.7349 -1.4017 H 0 0 0 0 0 0 -0.9109 -0.0713 -1.2073 H 0 0 0 0 0 0 1.6561 2.3935 1.2712 H 0 0 0 0 0 0 3.0942 -1.3384 -0.2781 H 0 0 0 0 0 0 -1.7682 1.8283 -0.1308 H 0 0 0 0 0 0 -2.7969 3.9074 -0.4617 H 0 0 0 0 0 0 -2.7934 3.8419 1.2883 H 0 0 0 0 0 0 -2.1276 8.9624 3.0845 H 0 0 0 0 0 0 -3.4823 9.0110 1.9730 H 0 0 0 0 0 0 -0.7518 10.3739 1.6371 H 0 0 0 0 0 0 -2.2789 11.1844 1.8241 H 0 0 0 0 0 0 -1.3799 11.1991 -0.5630 H 0 0 0 0 0 0 -2.9907 10.5601 -0.4177 H 0 0 0 0 0 0 -0.4316 8.9155 -0.8342 H 0 0 0 0 0 0 -1.7776 9.0819 -1.9447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605184 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > -3.85568 > 8.38061e-05 > 1 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > 15_R_13_21_17_16 > 21_R_23_15_20_22 > ZINC03605184-1143 $$$$ ZINC03605185 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4071 2.3689 6.0929 C 0 0 0 0 0 0 -0.0112 2.0559 4.7779 C 0 0 0 0 0 0 -0.9690 1.9537 3.7454 C 0 0 0 0 0 0 -2.3380 2.1490 4.0557 C 0 0 0 0 0 0 -2.7327 2.4611 5.3712 C 0 0 0 0 0 0 -1.7678 2.5737 6.3892 C 0 0 0 0 0 0 -4.4009 2.6986 5.7404 Cl 0 0 0 0 0 0 -0.4953 1.6163 2.4470 N 0 0 0 0 0 0 -1.0841 1.8116 1.2555 C 0 0 0 0 0 0 -2.1746 2.3608 1.1003 O 0 0 0 0 0 0 -0.2951 1.3151 0.0403 C 0 0 0 0 0 0 -0.9428 1.7304 -1.2072 N 0 0 0 0 0 0 -1.7811 0.9621 -1.9053 C 0 0 0 0 0 0 -2.1131 -0.1896 -1.6252 O 0 0 0 0 0 0 -2.3053 1.7172 -3.1221 C 0 0 2 0 0 0 -3.2713 2.1070 -2.7970 H 0 0 0 0 0 0 -2.5628 0.8793 -4.3985 C 0 0 0 0 0 0 -1.3344 0.7275 -5.3014 C 0 0 0 0 0 0 -0.7595 2.1066 -5.6347 C 0 0 0 0 0 0 -0.2476 2.7845 -4.3594 C 0 0 0 0 0 0 -1.3180 2.9034 -3.2397 C 0 0 2 0 0 0 -1.8654 3.8418 -3.3327 H 0 0 0 0 0 0 -0.6170 2.8382 -1.8797 C 0 0 0 0 0 0 0.1963 3.6858 -1.5124 O 0 0 0 0 0 0 0.3328 2.4525 6.8755 H 0 0 0 0 0 0 1.0383 1.9039 4.5704 H 0 0 0 0 0 0 -3.1063 2.0570 3.3028 H 0 0 0 0 0 0 -2.0754 2.8135 7.3967 H 0 0 0 0 0 0 0.4320 1.2256 2.4080 H 0 0 0 0 0 0 -0.2170 0.2277 0.0897 H 0 0 0 0 0 0 0.7243 1.7018 0.0870 H 0 0 0 0 0 0 -3.3578 1.3585 -4.9711 H 0 0 0 0 0 0 -2.9503 -0.1066 -4.1353 H 0 0 0 0 0 0 -1.6150 0.2087 -6.2192 H 0 0 0 0 0 0 -0.5795 0.1075 -4.8152 H 0 0 0 0 0 0 -1.5177 2.7268 -6.1155 H 0 0 0 0 0 0 0.0570 2.0059 -6.3512 H 0 0 0 0 0 0 0.1330 3.7784 -4.5991 H 0 0 0 0 0 0 0.6192 2.2207 -4.0072 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03605185 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > -12.0434 > 8.92678e-05 > 1 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > 15_R_13_21_17_16 > 21_S_23_15_20_22 > ZINC03605185-1144 $$$$ ZINC03605281 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.3027 -0.7834 0.0609 C 0 0 0 0 0 0 -5.2912 0.2041 -0.1103 C 0 0 0 0 0 0 -4.9122 1.5417 -0.3299 C 0 0 0 0 0 0 -3.5492 1.8899 -0.3765 C 0 0 0 0 0 0 -2.5499 0.9085 -0.2027 C 0 0 0 0 0 0 -2.9378 -0.4371 0.0146 C 0 0 0 0 0 0 -1.2041 1.3633 -0.2701 N 0 0 0 0 0 0 -0.0525 0.7013 -0.0831 C 0 0 0 0 0 0 0.0307 -0.4935 0.2001 O 0 0 0 0 0 0 1.2176 1.5426 -0.2392 C 0 0 0 0 0 0 2.4172 0.7145 -0.0861 N 0 0 0 0 0 0 3.0808 0.1702 -1.1105 C 0 0 0 0 0 0 2.7376 0.2131 -2.2915 O 0 0 0 0 0 0 4.4005 -0.4625 -0.6594 C 0 0 1 0 0 0 4.4447 -1.5032 -0.9816 H 0 0 0 0 0 0 5.5768 0.3471 -1.2713 C 0 0 0 0 0 0 6.8379 0.3592 -0.4010 C 0 0 0 0 0 0 6.5046 0.8826 0.9984 C 0 0 0 0 0 0 5.5357 -0.0770 1.6967 C 0 0 0 0 0 0 4.2569 -0.3842 0.8795 C 0 0 1 0 0 0 3.8732 -1.3413 1.2365 H 0 0 0 0 0 0 3.0859 0.5759 1.0601 C 0 0 0 0 0 0 2.8115 1.1185 2.1303 O 0 0 0 0 0 0 -3.0232 3.8163 -0.6966 Br 0 0 0 0 0 0 -4.5889 -1.8122 0.2279 H 0 0 0 0 0 0 -6.3374 -0.0643 -0.0745 H 0 0 0 0 0 0 -5.6649 2.3045 -0.4637 H 0 0 0 0 0 0 -2.2128 -1.2252 0.1470 H 0 0 0 0 0 0 -1.1124 2.3470 -0.4786 H 0 0 0 0 0 0 1.2097 2.0265 -1.2174 H 0 0 0 0 0 0 1.2069 2.3436 0.5020 H 0 0 0 0 0 0 5.8146 -0.0547 -2.2573 H 0 0 0 0 0 0 5.2825 1.3845 -1.4459 H 0 0 0 0 0 0 7.2652 -0.6429 -0.3388 H 0 0 0 0 0 0 7.5979 0.9910 -0.8631 H 0 0 0 0 0 0 7.4174 0.9770 1.5885 H 0 0 0 0 0 0 6.0718 1.8825 0.9379 H 0 0 0 0 0 0 6.0556 -1.0161 1.8898 H 0 0 0 0 0 0 5.2738 0.3159 2.6808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605281 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -19.4199 > 0.00012778 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03605281-1145 $$$$ ZINC03605282 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.7129 4.4807 -0.2303 C 0 0 0 0 0 0 1.7133 3.4916 -0.1816 C 0 0 0 0 0 0 1.3553 2.1441 0.0109 C 0 0 0 0 0 0 0.0010 1.7875 0.1520 C 0 0 0 0 0 0 -1.0106 2.7705 0.1001 C 0 0 0 0 0 0 -0.6433 4.1261 -0.0892 C 0 0 0 0 0 0 -2.3459 2.3073 0.2573 N 0 0 0 0 0 0 -3.5102 2.9676 0.1678 C 0 0 0 0 0 0 -3.6175 4.1663 -0.0889 O 0 0 0 0 0 0 -4.7633 2.1184 0.3998 C 0 0 0 0 0 0 -5.9634 2.9566 0.4389 N 0 0 0 0 0 0 -6.5042 3.4362 1.5690 C 0 0 0 0 0 0 -6.0223 3.3781 2.6991 O 0 0 0 0 0 0 -7.8968 3.9753 1.2727 C 0 0 1 0 0 0 -8.5675 3.1409 1.4877 H 0 0 0 0 0 0 -8.4641 5.2229 1.9530 C 0 0 0 0 0 0 -9.8993 5.4266 1.3954 C 0 0 0 0 0 0 -9.9863 5.3973 -0.1600 C 0 0 0 0 0 0 -9.2276 4.2108 -0.8147 C 0 0 0 0 0 0 -7.8166 4.2062 -0.2222 C 0 0 2 0 0 0 -7.3585 5.1759 -0.4294 H 0 0 0 0 0 0 -6.7579 3.1880 -0.6165 C 0 0 0 0 0 0 -6.6583 2.6994 -1.7408 O 0 0 0 0 0 0 -0.4949 -0.1530 0.4325 Br 0 0 0 0 0 0 0.9833 5.5171 -0.3753 H 0 0 0 0 0 0 2.7529 3.7663 -0.2899 H 0 0 0 0 0 0 2.1174 1.3801 0.0514 H 0 0 0 0 0 0 -1.3779 4.9156 -0.1274 H 0 0 0 0 0 0 -2.4184 1.3185 0.4483 H 0 0 0 0 0 0 -4.8411 1.3758 -0.3960 H 0 0 0 0 0 0 -4.6573 1.5651 1.3347 H 0 0 0 0 0 0 -7.8390 6.0936 1.7493 H 0 0 0 0 0 0 -8.4853 5.0940 3.0362 H 0 0 0 0 0 0 -10.3118 6.3640 1.7710 H 0 0 0 0 0 0 -10.5435 4.6407 1.7928 H 0 0 0 0 0 0 -9.5740 6.3307 -0.5467 H 0 0 0 0 0 0 -11.0315 5.3852 -0.4720 H 0 0 0 0 0 0 -9.1877 4.3296 -1.8985 H 0 0 0 0 0 0 -9.7354 3.2657 -0.6176 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605282 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -11.2546 > 6.47711e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03605282-1146 $$$$ ZINC03605283 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4813 2.3592 -0.0719 C 0 0 0 0 0 0 -1.0836 1.0207 0.1069 C 0 0 0 0 0 0 0.2818 0.7102 0.2490 C 0 0 0 0 0 0 1.2459 1.7351 0.2103 C 0 0 0 0 0 0 0.8586 3.0799 0.0267 C 0 0 0 0 0 0 -0.5180 3.3866 -0.1110 C 0 0 0 0 0 0 1.9084 4.0391 0.0062 N 0 0 0 0 0 0 1.8746 5.3582 -0.2349 C 0 0 0 0 0 0 0.8563 5.9954 -0.5022 O 0 0 0 0 0 0 3.2291 6.0699 -0.1709 C 0 0 0 0 0 0 3.0641 7.5201 -0.2882 N 0 0 0 0 0 0 3.1699 8.2024 -1.4380 C 0 0 0 0 0 0 3.4798 7.7539 -2.5405 O 0 0 0 0 0 0 2.8026 9.6562 -1.1837 C 0 0 2 0 0 0 1.7206 9.6974 -1.3276 H 0 0 0 0 0 0 3.4294 10.8195 -1.9556 C 0 0 0 0 0 0 2.7888 12.1223 -1.4036 C 0 0 0 0 0 0 2.8215 12.2378 0.1499 C 0 0 0 0 0 0 2.3559 10.9542 0.8900 C 0 0 0 0 0 0 3.1391 9.7860 0.2875 C 0 0 1 0 0 0 4.2036 9.9956 0.4115 H 0 0 0 0 0 0 2.9716 8.3492 0.7623 C 0 0 0 0 0 0 2.8667 8.0307 1.9456 O 0 0 0 0 0 0 3.2030 1.2710 0.4209 Br 0 0 0 0 0 0 -2.5289 2.6027 -0.1790 H 0 0 0 0 0 0 -1.8245 0.2345 0.1367 H 0 0 0 0 0 0 0.5942 -0.3141 0.3887 H 0 0 0 0 0 0 -0.8656 4.3994 -0.2447 H 0 0 0 0 0 0 2.8233 3.6513 0.1849 H 0 0 0 0 0 0 3.7250 5.8199 0.7687 H 0 0 0 0 0 0 3.8669 5.6915 -0.9715 H 0 0 0 0 0 0 3.2367 10.7181 -3.0247 H 0 0 0 0 0 0 4.5127 10.8323 -1.8281 H 0 0 0 0 0 0 1.7489 12.1656 -1.7314 H 0 0 0 0 0 0 3.2749 12.9911 -1.8496 H 0 0 0 0 0 0 2.2178 13.0882 0.4699 H 0 0 0 0 0 0 3.8425 12.4683 0.4583 H 0 0 0 0 0 0 1.2820 10.8030 0.7713 H 0 0 0 0 0 0 2.5485 11.0344 1.9609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605283 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > -11.255 > 0.000118749 > 1 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > 14_R_12_20_16_15 > 20_R_22_14_19_21 > ZINC03605283-1147 $$$$ ZINC03605284 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.3028 -0.7834 0.0609 C 0 0 0 0 0 0 -5.2912 0.2039 -0.1115 C 0 0 0 0 0 0 -4.9122 1.5414 -0.3317 C 0 0 0 0 0 0 -3.5492 1.8898 -0.3778 C 0 0 0 0 0 0 -2.5499 0.9085 -0.2027 C 0 0 0 0 0 0 -2.9378 -0.4370 0.0152 C 0 0 0 0 0 0 -1.2041 1.3634 -0.2697 N 0 0 0 0 0 0 -0.0526 0.7015 -0.0818 C 0 0 0 0 0 0 0.0306 -0.4931 0.2021 O 0 0 0 0 0 0 1.2176 1.5429 -0.2376 C 0 0 0 0 0 0 2.4172 0.7147 -0.0847 N 0 0 0 0 0 0 3.0865 0.5759 1.0612 C 0 0 0 0 0 0 2.8127 1.1184 2.1316 O 0 0 0 0 0 0 4.2572 -0.3843 0.8798 C 0 0 2 0 0 0 3.8736 -1.3414 1.2368 H 0 0 0 0 0 0 5.5365 -0.0774 1.6964 C 0 0 0 0 0 0 6.5051 0.8823 0.9978 C 0 0 0 0 0 0 6.8377 0.3591 -0.4019 C 0 0 0 0 0 0 5.5761 0.3473 -1.2715 C 0 0 0 0 0 0 4.4000 -0.4623 -0.6592 C 0 0 2 0 0 0 4.4440 -1.5030 -0.9816 H 0 0 0 0 0 0 3.0801 0.1705 -1.1094 C 0 0 0 0 0 0 2.7363 0.2136 -2.2903 O 0 0 0 0 0 0 -3.0231 3.8160 -0.6987 Br 0 0 0 0 0 0 -4.5890 -1.8121 0.2284 H 0 0 0 0 0 0 -6.3374 -0.0645 -0.0761 H 0 0 0 0 0 0 -5.6649 2.3041 -0.4664 H 0 0 0 0 0 0 -2.2129 -1.2250 0.1485 H 0 0 0 0 0 0 -1.1124 2.3470 -0.4787 H 0 0 0 0 0 0 1.2097 2.0271 -1.2157 H 0 0 0 0 0 0 1.2069 2.3436 0.5039 H 0 0 0 0 0 0 6.0564 -1.0165 1.8891 H 0 0 0 0 0 0 5.2752 0.3154 2.6807 H 0 0 0 0 0 0 7.4182 0.9765 1.5874 H 0 0 0 0 0 0 6.0723 1.8822 0.9377 H 0 0 0 0 0 0 7.2649 -0.6430 -0.3402 H 0 0 0 0 0 0 7.5974 0.9909 -0.8643 H 0 0 0 0 0 0 5.8134 -0.0544 -2.2578 H 0 0 0 0 0 0 5.2817 1.3848 -1.4458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC03605284 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -19.4201 > 0.000131958 > 1 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC03605284-1148 $$$$ ZINC03606035 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.6039 5.4966 1.1013 C 0 0 0 0 0 0 -7.7543 4.6425 1.6709 C 0 0 0 0 0 0 -7.8293 3.1730 1.1753 C 0 0 0 0 0 0 -6.5779 2.3796 1.5509 C 0 0 0 0 0 0 -6.2614 2.0810 2.7026 O 0 0 0 0 0 0 -5.9330 2.0494 0.4312 N 0 0 0 0 0 0 -6.6194 2.4224 -0.6554 C 0 0 0 0 0 0 -6.3227 2.1791 -1.8215 O 0 0 0 0 0 0 -7.7100 3.0894 -0.2694 N 0 0 0 0 0 0 -4.7310 1.2168 0.3906 C 0 0 0 0 0 0 -3.4677 2.0813 0.3291 C 0 0 0 0 0 0 -3.5470 3.3035 0.4523 O 0 0 0 0 0 0 -2.3201 1.4133 0.1229 N 0 0 0 0 0 0 -0.9934 1.9193 0.0259 C 0 0 0 0 0 0 -0.5871 3.1611 0.5739 C 0 0 0 0 0 0 0.7501 3.5884 0.4564 C 0 0 0 0 0 0 1.6960 2.7789 -0.2002 C 0 0 0 0 0 0 1.3038 1.5388 -0.7353 C 0 0 0 0 0 0 -0.0324 1.1099 -0.6188 C 0 0 0 0 0 0 2.6583 0.3683 -1.6690 Br 0 0 0 0 0 0 -9.1294 2.4892 1.6781 C 0 0 0 0 0 0 -9.4233 1.0844 1.1154 C 0 0 0 0 0 0 -5.6266 5.0778 1.3458 H 0 0 0 0 0 0 -6.6644 5.5887 0.0167 H 0 0 0 0 0 0 -6.6337 6.5051 1.5141 H 0 0 0 0 0 0 -8.6928 5.1472 1.4399 H 0 0 0 0 0 0 -7.6829 4.6442 2.7602 H 0 0 0 0 0 0 -8.3787 3.4742 -0.9155 H 0 0 0 0 0 0 -4.7607 0.5543 -0.4759 H 0 0 0 0 0 0 -4.6788 0.5759 1.2722 H 0 0 0 0 0 0 -2.4237 0.4244 -0.0376 H 0 0 0 0 0 0 -1.2833 3.8015 1.0960 H 0 0 0 0 0 0 1.0487 4.5390 0.8740 H 0 0 0 0 0 0 2.7221 3.1040 -0.2917 H 0 0 0 0 0 0 -0.3073 0.1543 -1.0394 H 0 0 0 0 0 0 -9.0986 2.4302 2.7678 H 0 0 0 0 0 0 -9.9819 3.1287 1.4466 H 0 0 0 0 0 0 -9.5364 1.0971 0.0311 H 0 0 0 0 0 0 -8.6336 0.3750 1.3644 H 0 0 0 0 0 0 -10.3514 0.6928 1.5325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03606035 > -30.2532 > 7.84125e-05 > 1 > ZINC03606035-1149 $$$$ ZINC03610270 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3446 -2.2773 -6.6425 C 0 0 0 0 0 0 -0.0788 -3.1802 -7.6919 C 0 0 0 0 0 0 0.3402 -4.4929 -7.4077 C 0 0 0 0 0 0 0.4941 -4.9040 -6.0714 C 0 0 0 0 0 0 0.2288 -4.0030 -5.0211 C 0 0 0 0 0 0 -0.1937 -2.6802 -5.2923 C 0 0 0 0 0 0 -0.4633 -1.7579 -4.1485 C 0 0 0 0 0 0 -0.3220 -2.0995 -2.9718 O 0 0 0 0 0 0 -0.9333 -0.3308 -4.4767 C 0 0 0 0 0 0 -1.1724 0.4391 -3.2518 N 0 0 0 0 0 0 -0.2318 1.1292 -2.6046 C 0 0 0 0 0 0 0.9267 1.3186 -2.9746 O 0 0 0 0 0 0 -0.8218 1.6657 -1.3019 C 0 0 0 0 0 0 -0.1057 1.0354 -0.0859 C 0 0 0 0 0 0 -0.6449 1.4692 1.2903 C 0 0 0 0 0 0 -0.2150 2.8953 1.6717 C 0 0 0 0 0 0 -1.1317 4.0251 1.1692 C 0 0 0 0 0 0 -1.7417 3.8559 -0.2343 C 0 0 0 0 0 0 -0.8175 3.2172 -1.2917 C 0 0 0 0 0 0 -2.1648 1.1298 -1.4484 N 0 0 0 0 0 0 -2.3211 0.4175 -2.5654 C 0 0 0 0 0 0 -3.3558 -0.1532 -2.8970 O 0 0 0 0 0 0 0.6644 -5.5940 -8.6946 Cl 0 0 0 0 0 0 -0.6634 -1.2788 -6.9008 H 0 0 0 0 0 0 -0.1956 -2.8674 -8.7193 H 0 0 0 0 0 0 0.8159 -5.9117 -5.8524 H 0 0 0 0 0 0 0.3522 -4.3352 -3.9991 H 0 0 0 0 0 0 -1.8485 -0.3795 -5.0682 H 0 0 0 0 0 0 -0.1785 0.1655 -5.0882 H 0 0 0 0 0 0 -0.1753 -0.0523 -0.1565 H 0 0 0 0 0 0 0.9635 1.2500 -0.1390 H 0 0 0 0 0 0 -1.7269 1.3510 1.3553 H 0 0 0 0 0 0 -0.2297 0.7864 2.0329 H 0 0 0 0 0 0 0.8048 3.0721 1.3266 H 0 0 0 0 0 0 -0.1602 2.9692 2.7588 H 0 0 0 0 0 0 -0.5650 4.9569 1.2015 H 0 0 0 0 0 0 -1.9491 4.1628 1.8787 H 0 0 0 0 0 0 -2.0369 4.8460 -0.5844 H 0 0 0 0 0 0 -2.6771 3.3026 -0.1582 H 0 0 0 0 0 0 0.2012 3.5908 -1.1740 H 0 0 0 0 0 0 -1.1386 3.5755 -2.2718 H 0 0 0 0 0 0 -2.8889 1.2384 -0.7578 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 20 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 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 M END > ZINC03610270 > 0.838407 > 8.32279e-05 > 1 > ZINC03610270-1150 $$$$ ZINC03610285 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.3470 -2.2749 -6.6408 C 0 0 0 0 0 0 -0.0815 -3.1779 -7.6901 C 0 0 0 0 0 0 0.3373 -4.4903 -7.4057 C 0 0 0 0 0 0 0.4915 -4.9018 -6.0700 C 0 0 0 0 0 0 0.2267 -4.0009 -5.0194 C 0 0 0 0 0 0 -0.1958 -2.6779 -5.2905 C 0 0 0 0 0 0 -0.4649 -1.7556 -4.1465 C 0 0 0 0 0 0 -0.3233 -2.0976 -2.9700 O 0 0 0 0 0 0 -0.9347 -0.3284 -4.4742 C 0 0 0 0 0 0 -1.1734 0.4412 -3.2490 N 0 0 0 0 0 0 -0.2326 1.1311 -2.6021 C 0 0 0 0 0 0 0.9260 1.3200 -2.9723 O 0 0 0 0 0 0 -0.8222 1.6677 -1.2992 C 0 0 0 0 0 0 -0.1058 1.0374 -0.0833 C 0 0 0 0 0 0 -0.6447 1.4714 1.2930 C 0 0 0 0 0 0 -0.2146 2.8974 1.6742 C 0 0 0 0 0 0 -1.1314 4.0272 1.1718 C 0 0 0 0 0 0 -1.7417 3.8580 -0.2315 C 0 0 0 0 0 0 -0.8178 3.2193 -1.2891 C 0 0 0 0 0 0 -2.1652 1.1319 -1.4454 N 0 0 0 0 0 0 -2.3219 0.4196 -2.5623 C 0 0 0 0 0 0 -3.3566 -0.1511 -2.8937 O 0 0 0 0 0 0 0.7161 -5.7791 -8.9126 Br 0 0 0 0 0 0 -0.6657 -1.2762 -6.8989 H 0 0 0 0 0 0 -0.1979 -2.8672 -8.7181 H 0 0 0 0 0 0 0.8133 -5.9099 -5.8533 H 0 0 0 0 0 0 0.3502 -4.3331 -3.9975 H 0 0 0 0 0 0 -1.8502 -0.3768 -5.0654 H 0 0 0 0 0 0 -0.1802 0.1680 -5.0858 H 0 0 0 0 0 0 -0.1754 -0.0503 -0.1538 H 0 0 0 0 0 0 0.9634 1.2520 -0.1366 H 0 0 0 0 0 0 -1.7267 1.3532 1.3582 H 0 0 0 0 0 0 -0.2293 0.7886 2.0355 H 0 0 0 0 0 0 0.8051 3.0742 1.3289 H 0 0 0 0 0 0 -0.1596 2.9714 2.7613 H 0 0 0 0 0 0 -0.5646 4.9590 1.2039 H 0 0 0 0 0 0 -1.9486 4.1651 1.8815 H 0 0 0 0 0 0 -2.0369 4.8482 -0.5816 H 0 0 0 0 0 0 -2.6771 3.3048 -0.1552 H 0 0 0 0 0 0 0.2010 3.5927 -1.1716 H 0 0 0 0 0 0 -1.1391 3.5775 -2.2691 H 0 0 0 0 0 0 -2.8892 1.2406 -0.7545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 13 20 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 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 M END > ZINC03610285 > 0.895817 > 6.11286e-05 > 1 > ZINC03610285-1151 $$$$ ZINC03610956 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.6658 4.2461 -1.5333 C 0 0 0 0 0 0 -0.7358 3.6397 -1.3471 C 0 0 0 0 0 0 -1.7561 4.4196 -2.1916 C 0 0 0 0 0 0 -0.8143 2.1291 -1.6840 C 0 0 0 0 0 0 -0.0100 1.1505 -0.7853 C 0 0 1 0 0 0 -0.2197 -0.2904 -1.2448 C 0 0 0 0 0 0 -1.3023 -0.8754 -1.2248 O 0 0 0 0 0 0 0.9470 -0.7871 -1.6587 N 0 0 0 0 0 0 1.9259 0.1189 -1.5548 C 0 0 0 0 0 0 3.0988 -0.0360 -1.8812 O 0 0 0 0 0 0 1.4198 1.2338 -1.0247 N 0 0 0 0 0 0 1.1046 -2.0978 -2.2970 C 0 0 0 0 0 0 0.8872 -2.0013 -3.8164 C 0 0 0 0 0 0 0.6028 -0.9144 -4.3254 O 0 0 0 0 0 0 1.0322 -3.2527 -4.6193 C 0 0 0 0 0 0 1.3452 -4.5013 -4.0267 C 0 0 0 0 0 0 1.4721 -5.6582 -4.8219 C 0 0 0 0 0 0 1.2885 -5.5839 -6.2148 C 0 0 0 0 0 0 0.9770 -4.3502 -6.8143 C 0 0 0 0 0 0 0.8496 -3.1926 -6.0211 C 0 0 0 0 0 0 1.4447 -7.0018 -7.1837 Cl 0 0 0 0 0 0 -0.3333 1.2954 0.7158 C 0 0 0 0 0 0 0.6435 5.3295 -1.4087 H 0 0 0 0 0 0 1.3724 3.8665 -0.7970 H 0 0 0 0 0 0 1.0624 4.0382 -2.5279 H 0 0 0 0 0 0 -1.0251 3.7794 -0.3050 H 0 0 0 0 0 0 -2.7694 4.0484 -2.0330 H 0 0 0 0 0 0 -1.7574 5.4793 -1.9340 H 0 0 0 0 0 0 -1.5370 4.3382 -3.2570 H 0 0 0 0 0 0 -0.5332 1.9801 -2.7290 H 0 0 0 0 0 0 -1.8638 1.8311 -1.6340 H 0 0 0 0 0 0 1.9635 2.0706 -0.8914 H 0 0 0 0 0 0 2.1040 -2.4880 -2.0998 H 0 0 0 0 0 0 0.3910 -2.8067 -1.8751 H 0 0 0 0 0 0 1.4927 -4.5989 -2.9617 H 0 0 0 0 0 0 1.7109 -6.6074 -4.3645 H 0 0 0 0 0 0 0.8356 -4.2923 -7.8837 H 0 0 0 0 0 0 0.6096 -2.2518 -6.4978 H 0 0 0 0 0 0 0.1015 0.4863 1.3049 H 0 0 0 0 0 0 0.0487 2.2320 1.1215 H 0 0 0 0 0 0 -1.4109 1.2754 0.8852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03610956 > 5_S_11_6_4_22 > -8.27479 > 8.03393e-05 > 1 > 5_S_11_6_4_22 > 5_S_11_6_4_22 > ZINC03610956-1152 $$$$ ZINC03610959 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.4873 1.5676 -2.7764 C 0 0 0 0 0 0 -0.2884 1.5893 -1.4496 C 0 0 0 0 0 0 -1.7798 1.3202 -1.7143 C 0 0 0 0 0 0 0.3568 0.6034 -0.4431 C 0 0 0 0 0 0 -0.1551 0.6368 1.0229 C 0 0 2 0 0 0 0.6024 -0.3782 1.8757 C 0 0 0 0 0 0 1.8105 -0.3289 2.1052 O 0 0 0 0 0 0 -0.2552 -1.3004 2.3151 N 0 0 0 0 0 0 -1.4952 -1.0620 1.8727 C 0 0 0 0 0 0 -2.4894 -1.7486 2.0879 O 0 0 0 0 0 0 -1.4822 0.0624 1.1546 N 0 0 0 0 0 0 0.1374 -2.5073 3.0498 C 0 0 0 0 0 0 0.4905 -3.6508 2.0840 C 0 0 0 0 0 0 0.4343 -3.4620 0.8664 O 0 0 0 0 0 0 0.8941 -4.9610 2.6775 C 0 0 0 0 0 0 0.9704 -5.1675 4.0774 C 0 0 0 0 0 0 1.3565 -6.4204 4.5951 C 0 0 0 0 0 0 1.6707 -7.4801 3.7247 C 0 0 0 0 0 0 1.5991 -7.2869 2.3333 C 0 0 0 0 0 0 1.2133 -6.0353 1.8137 C 0 0 0 0 0 0 2.1426 -9.0111 4.3626 Cl 0 0 0 0 0 0 -0.0891 2.0398 1.6601 C 0 0 0 0 0 0 0.4425 0.5852 -3.2483 H 0 0 0 0 0 0 0.0843 2.2932 -3.4838 H 0 0 0 0 0 0 1.5389 1.8145 -2.6257 H 0 0 0 0 0 0 -0.1962 2.6011 -1.0536 H 0 0 0 0 0 0 -2.3919 1.5378 -0.8406 H 0 0 0 0 0 0 -2.1554 1.9536 -2.5189 H 0 0 0 0 0 0 -1.9535 0.2832 -2.0047 H 0 0 0 0 0 0 0.2758 -0.4129 -0.8351 H 0 0 0 0 0 0 1.4297 0.8068 -0.4193 H 0 0 0 0 0 0 -2.2974 0.4186 0.6833 H 0 0 0 0 0 0 0.9976 -2.2939 3.6857 H 0 0 0 0 0 0 -0.6770 -2.8249 3.7023 H 0 0 0 0 0 0 0.7379 -4.3790 4.7772 H 0 0 0 0 0 0 1.4129 -6.5718 5.6633 H 0 0 0 0 0 0 1.8404 -8.1001 1.6643 H 0 0 0 0 0 0 1.1634 -5.9034 0.7414 H 0 0 0 0 0 0 -0.8226 2.7162 1.2217 H 0 0 0 0 0 0 -0.2798 2.0075 2.7340 H 0 0 0 0 0 0 0.8974 2.4843 1.5205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03610959 > 5_R_11_6_4_22 > -8.27479 > 8.09163e-05 > 1 > 5_R_11_6_4_22 > 5_R_11_6_4_22 > ZINC03610959-1153 $$$$ ZINC03610970 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.6651 4.2492 -1.5321 C 0 0 0 0 0 0 -0.7365 3.6428 -1.3458 C 0 0 0 0 0 0 -1.7569 4.4225 -2.1903 C 0 0 0 0 0 0 -0.8149 2.1322 -1.6825 C 0 0 0 0 0 0 -0.0106 1.1537 -0.7837 C 0 0 1 0 0 0 -0.2203 -0.2873 -1.2430 C 0 0 0 0 0 0 -1.3028 -0.8724 -1.2234 O 0 0 0 0 0 0 0.9465 -0.7841 -1.6566 N 0 0 0 0 0 0 1.9254 0.1220 -1.5529 C 0 0 0 0 0 0 3.0982 -0.0331 -1.8795 O 0 0 0 0 0 0 1.4192 1.2370 -1.0231 N 0 0 0 0 0 0 1.1042 -2.0950 -2.2944 C 0 0 0 0 0 0 0.8870 -1.9991 -3.8138 C 0 0 0 0 0 0 0.6027 -0.9126 -4.3235 O 0 0 0 0 0 0 1.0322 -3.2508 -4.6164 C 0 0 0 0 0 0 1.3452 -4.4994 -4.0234 C 0 0 0 0 0 0 1.4722 -5.6563 -4.8186 C 0 0 0 0 0 0 1.2886 -5.5819 -6.2112 C 0 0 0 0 0 0 0.9772 -4.3488 -6.8112 C 0 0 0 0 0 0 0.8497 -3.1909 -6.0183 C 0 0 0 0 0 0 1.4718 -7.2421 -7.3449 Br 0 0 0 0 0 0 -0.3339 1.2988 0.7174 C 0 0 0 0 0 0 0.6428 5.3326 -1.4076 H 0 0 0 0 0 0 1.3717 3.8697 -0.7958 H 0 0 0 0 0 0 1.0617 4.0412 -2.5267 H 0 0 0 0 0 0 -1.0257 3.7826 -0.3037 H 0 0 0 0 0 0 -2.7701 4.0514 -2.0317 H 0 0 0 0 0 0 -1.7581 5.4823 -1.9329 H 0 0 0 0 0 0 -1.5378 4.3411 -3.2558 H 0 0 0 0 0 0 -0.5339 1.9830 -2.7275 H 0 0 0 0 0 0 -1.8645 1.8342 -1.6324 H 0 0 0 0 0 0 1.9628 2.0738 -0.8899 H 0 0 0 0 0 0 2.1036 -2.4850 -2.0967 H 0 0 0 0 0 0 0.3906 -2.8038 -1.8722 H 0 0 0 0 0 0 1.4926 -4.5967 -2.9584 H 0 0 0 0 0 0 1.7109 -6.6063 -4.3631 H 0 0 0 0 0 0 0.8364 -4.2933 -7.8807 H 0 0 0 0 0 0 0.6097 -2.2503 -6.4953 H 0 0 0 0 0 0 0.1009 0.4897 1.3066 H 0 0 0 0 0 0 0.0481 2.2354 1.1230 H 0 0 0 0 0 0 -1.4115 1.2787 0.8868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03610970 > 5_S_11_6_4_22 > -8.21758 > 9.05055e-05 > 1 > 5_S_11_6_4_22 > 5_S_11_6_4_22 > ZINC03610970-1154 $$$$ ZINC03610973 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.4870 1.5704 -2.7781 C 0 0 0 0 0 0 -0.2888 1.5922 -1.4514 C 0 0 0 0 0 0 -1.7802 1.3232 -1.7161 C 0 0 0 0 0 0 0.3563 0.6063 -0.4448 C 0 0 0 0 0 0 -0.1556 0.6399 1.0211 C 0 0 2 0 0 0 0.6017 -0.3752 1.8741 C 0 0 0 0 0 0 1.8099 -0.3264 2.1034 O 0 0 0 0 0 0 -0.2561 -1.2972 2.3137 N 0 0 0 0 0 0 -1.4960 -1.0587 1.8712 C 0 0 0 0 0 0 -2.4902 -1.7452 2.0864 O 0 0 0 0 0 0 -1.4829 0.0656 1.1529 N 0 0 0 0 0 0 0.1362 -2.5038 3.0488 C 0 0 0 0 0 0 0.4892 -3.6477 2.0835 C 0 0 0 0 0 0 0.4331 -3.4595 0.8659 O 0 0 0 0 0 0 0.8925 -4.9579 2.6773 C 0 0 0 0 0 0 0.9688 -5.1641 4.0774 C 0 0 0 0 0 0 1.3547 -6.4171 4.5951 C 0 0 0 0 0 0 1.6685 -7.4766 3.7247 C 0 0 0 0 0 0 1.5970 -7.2841 2.3336 C 0 0 0 0 0 0 1.2116 -6.0325 1.8137 C 0 0 0 0 0 0 2.2205 -9.2688 4.4720 Br 0 0 0 0 0 0 -0.0894 2.0429 1.6583 C 0 0 0 0 0 0 0.4421 0.5880 -3.2500 H 0 0 0 0 0 0 0.0841 2.2960 -3.4856 H 0 0 0 0 0 0 1.5386 1.8172 -2.6274 H 0 0 0 0 0 0 -0.1965 2.6041 -1.0554 H 0 0 0 0 0 0 -2.3923 1.5410 -0.8424 H 0 0 0 0 0 0 -2.1557 1.9566 -2.5208 H 0 0 0 0 0 0 -1.9540 0.2862 -2.0065 H 0 0 0 0 0 0 0.2752 -0.4100 -0.8368 H 0 0 0 0 0 0 1.4292 0.8096 -0.4210 H 0 0 0 0 0 0 -2.2979 0.4219 0.6815 H 0 0 0 0 0 0 0.9964 -2.2903 3.6847 H 0 0 0 0 0 0 -0.6783 -2.8209 3.7015 H 0 0 0 0 0 0 0.7364 -4.3754 4.7770 H 0 0 0 0 0 0 1.4117 -6.5706 5.6629 H 0 0 0 0 0 0 1.8386 -8.0987 1.6665 H 0 0 0 0 0 0 1.1617 -5.9008 0.7412 H 0 0 0 0 0 0 -0.8228 2.7194 1.2198 H 0 0 0 0 0 0 -0.2802 2.0107 2.7322 H 0 0 0 0 0 0 0.8971 2.4873 1.5187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03610973 > 5_R_11_6_4_22 > -8.21758 > 8.02041e-05 > 1 > 5_R_11_6_4_22 > 5_R_11_6_4_22 > ZINC03610973-1155 $$$$ ZINC03610982 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9877 0.3099 2.7830 C 0 0 0 0 0 0 1.4686 -0.0739 4.0512 C 0 0 0 0 0 0 0.8270 0.3787 5.2187 C 0 0 0 0 0 0 -0.2980 1.2169 5.1182 C 0 0 0 0 0 0 -0.7802 1.6018 3.8514 C 0 0 0 0 0 0 -0.1445 1.1545 2.6691 C 0 0 0 0 0 0 -0.6894 1.5862 1.3468 C 0 0 0 0 0 0 -1.6819 2.3109 1.2419 O 0 0 0 0 0 0 0.0321 1.0933 0.0813 C 0 0 0 0 0 0 -0.6094 1.6180 -1.1284 N 0 0 0 0 0 0 -1.6392 1.0364 -1.7448 C 0 0 0 0 0 0 -2.1337 -0.0566 -1.4679 O 0 0 0 0 0 0 -2.1386 1.9517 -2.8678 C 0 0 0 0 0 0 -1.9421 1.2505 -4.2420 C 0 0 0 0 0 0 -2.7639 1.7606 -5.4423 C 0 0 0 0 0 0 -2.4136 3.1525 -6.0002 C 0 0 0 0 0 0 -2.7815 4.3794 -5.1426 C 0 0 0 0 0 0 -4.1069 4.2868 -4.3626 C 0 0 0 0 0 0 -3.9650 3.8840 -2.8804 C 0 0 0 0 0 0 -3.6014 2.4107 -2.5737 C 0 0 0 0 0 0 -1.1744 3.0217 -2.6781 N 0 0 0 0 0 0 -0.3366 2.8120 -1.6634 C 0 0 0 0 0 0 0.5386 3.5913 -1.2986 O 0 0 0 0 0 0 1.4188 -0.0934 6.7680 Cl 0 0 0 0 0 0 1.5064 -0.0584 1.9108 H 0 0 0 0 0 0 2.3322 -0.7179 4.1317 H 0 0 0 0 0 0 -0.7913 1.5647 6.0141 H 0 0 0 0 0 0 -1.6465 2.2467 3.7917 H 0 0 0 0 0 0 0.0253 0.0027 0.0642 H 0 0 0 0 0 0 1.0753 1.4102 0.1144 H 0 0 0 0 0 0 -0.8843 1.2440 -4.5097 H 0 0 0 0 0 0 -2.2034 0.1960 -4.1289 H 0 0 0 0 0 0 -3.8310 1.6789 -5.2441 H 0 0 0 0 0 0 -2.5969 1.0513 -6.2542 H 0 0 0 0 0 0 -2.9402 3.2526 -6.9507 H 0 0 0 0 0 0 -1.3540 3.1933 -6.2559 H 0 0 0 0 0 0 -2.8528 5.2275 -5.8255 H 0 0 0 0 0 0 -1.9654 4.6542 -4.4793 H 0 0 0 0 0 0 -4.8324 3.6567 -4.8774 H 0 0 0 0 0 0 -4.5546 5.2819 -4.3714 H 0 0 0 0 0 0 -4.9313 4.0726 -2.4104 H 0 0 0 0 0 0 -3.2802 4.5628 -2.3710 H 0 0 0 0 0 0 -4.3125 1.7398 -3.0555 H 0 0 0 0 0 0 -3.8051 2.2768 -1.5084 H 0 0 0 0 0 0 -1.1767 3.8662 -3.2251 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 M END > ZINC03610982 > 6.64087 > 0.000108944 > 1 > ZINC03610982-1156 $$$$ ZINC03611126 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.1118 3.0543 -5.2118 C 0 0 0 0 0 0 -1.4883 3.7127 -3.8798 C 0 0 0 0 0 0 -0.9628 2.9293 -2.6690 C 0 0 0 0 0 0 -1.3453 3.5998 -1.3290 C 0 0 0 0 0 0 -0.8701 2.9042 -0.0206 C 0 0 1 0 0 0 -1.3121 1.4359 0.0588 C 0 0 0 0 0 0 -2.4847 1.0706 0.0694 O 0 0 0 0 0 0 -0.2611 0.6289 0.1143 N 0 0 0 0 0 0 0.9309 1.3376 0.0666 N 0 0 0 0 0 0 0.6506 2.6510 -0.0073 C 0 0 0 0 0 0 1.4680 3.5708 -0.0551 O 0 0 0 0 0 0 2.1934 0.6812 0.1309 C 0 0 0 0 0 0 3.3314 1.2090 -0.5235 C 0 0 0 0 0 0 4.5657 0.5334 -0.4669 C 0 0 0 0 0 0 4.6756 -0.6781 0.2407 C 0 0 0 0 0 0 3.5491 -1.2138 0.8923 C 0 0 0 0 0 0 2.3136 -0.5398 0.8360 C 0 0 0 0 0 0 -1.3360 3.7314 1.2134 C 0 0 0 0 0 0 -0.9843 3.1436 2.5768 C 0 0 0 0 0 0 -0.1111 3.6613 3.4575 C 0 0 0 0 0 0 0.7002 4.9282 3.2762 C 0 0 0 0 0 0 0.2054 2.8967 4.9721 Cl 0 0 0 0 0 0 -0.0296 2.9845 -5.3267 H 0 0 0 0 0 0 -1.5232 2.0471 -5.2855 H 0 0 0 0 0 0 -1.4972 3.6313 -6.0530 H 0 0 0 0 0 0 -2.5739 3.8014 -3.8175 H 0 0 0 0 0 0 -1.0946 4.7300 -3.8586 H 0 0 0 0 0 0 0.1216 2.8433 -2.7509 H 0 0 0 0 0 0 -1.3601 1.9141 -2.7085 H 0 0 0 0 0 0 -2.4313 3.6968 -1.2912 H 0 0 0 0 0 0 -0.9601 4.6205 -1.3340 H 0 0 0 0 0 0 -0.1953 -0.3758 0.1132 H 0 0 0 0 0 0 3.2703 2.1349 -1.0777 H 0 0 0 0 0 0 5.4290 0.9477 -0.9676 H 0 0 0 0 0 0 5.6243 -1.1941 0.2854 H 0 0 0 0 0 0 3.6348 -2.1412 1.4402 H 0 0 0 0 0 0 1.4688 -0.9644 1.3576 H 0 0 0 0 0 0 -0.9283 4.7396 1.1377 H 0 0 0 0 0 0 -2.4198 3.8486 1.1829 H 0 0 0 0 0 0 -1.4948 2.2278 2.8413 H 0 0 0 0 0 0 0.0408 5.7922 3.1944 H 0 0 0 0 0 0 1.3746 5.0950 4.1163 H 0 0 0 0 0 0 1.3029 4.8671 2.3696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 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 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 M END > ZINC03611126 > 5_R_10_6_18_4 > 17.9003 > 5.62116e-05 > 1 > 5_R_10_6_18_4 > 5_R_10_6_18_4 > ZINC03611126-1157 $$$$ ZINC03611441 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.7897 6.1118 0.7278 C 0 0 0 0 0 0 -5.3353 5.6575 0.6668 C 0 0 0 0 0 0 -4.4574 6.5124 0.5703 O 0 0 0 0 0 0 -5.0622 4.1928 0.7270 C 0 0 0 0 0 0 -6.0951 3.2494 0.9408 C 0 0 0 0 0 0 -5.7991 1.8752 1.0101 C 0 0 0 0 0 0 -4.4733 1.4294 0.8626 C 0 0 0 0 0 0 -3.4316 2.3517 0.6340 C 0 0 0 0 0 0 -3.7328 3.7341 0.5801 C 0 0 0 0 0 0 -2.1153 1.8316 0.5134 N 0 0 0 0 0 0 -1.0399 2.3766 -0.0819 C 0 0 0 0 0 0 -1.0284 3.4557 -0.6679 O 0 0 0 0 0 0 0.1911 1.5243 -0.0129 C 0 0 0 0 0 0 0.1242 0.1779 -0.4383 C 0 0 0 0 0 0 1.2583 -0.6558 -0.4148 C 0 0 0 0 0 0 2.4879 -0.1244 0.0424 C 0 0 0 0 0 0 2.5653 1.2159 0.4648 C 0 0 0 0 0 0 1.4276 2.0445 0.4408 C 0 0 0 0 0 0 1.6206 3.9399 1.1231 Br 0 0 0 0 0 0 1.0844 -1.9512 -0.8469 O 0 0 0 0 0 0 2.2201 -2.8036 -0.8840 C 0 0 0 0 0 0 -7.3661 5.6491 -0.0726 H 0 0 0 0 0 0 -7.2302 5.8461 1.6880 H 0 0 0 0 0 0 -6.8476 7.1938 0.6108 H 0 0 0 0 0 0 -7.1224 3.5602 1.0613 H 0 0 0 0 0 0 -6.5920 1.1605 1.1781 H 0 0 0 0 0 0 -4.2679 0.3702 0.9187 H 0 0 0 0 0 0 -2.9476 4.4632 0.4325 H 0 0 0 0 0 0 -1.9667 0.9093 0.8879 H 0 0 0 0 0 0 -0.8063 -0.2261 -0.8106 H 0 0 0 0 0 0 3.3859 -0.7216 0.0799 H 0 0 0 0 0 0 3.5043 1.6166 0.8174 H 0 0 0 0 0 0 2.9929 -2.4104 -1.5459 H 0 0 0 0 0 0 2.6386 -2.9538 0.1121 H 0 0 0 0 0 0 1.9246 -3.7803 -1.2672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03611441 > 12.7095 > 9.35737e-05 > 1 > ZINC03611441-1158 $$$$ ZINC03612217 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.6639 -2.4414 0.1025 C 0 0 0 0 0 0 -5.9546 -1.1104 0.0785 C 0 0 0 0 0 0 -4.5256 -0.9376 0.0514 C 0 0 0 0 0 0 -3.4278 -1.9547 0.0220 C 0 0 0 0 0 0 -3.6055 -3.1700 0.0025 O 0 0 0 0 0 0 -2.1895 -1.4314 0.0130 N 0 0 0 0 0 0 -1.4255 -2.0853 -0.0056 H 0 0 0 0 0 0 -1.9151 -0.0559 0.0190 C 0 0 0 0 0 0 -2.8334 0.8694 0.0350 N 0 0 0 0 0 0 -4.1207 0.3742 0.0492 C 0 0 0 0 0 0 -5.4819 1.4498 0.0622 S 0 0 0 0 0 0 -6.6072 0.1092 0.0687 C 0 0 0 0 0 0 -8.0430 0.4279 0.0532 C 0 0 0 0 0 0 -8.9095 -0.4421 -0.0065 O 0 0 0 0 0 0 -8.4899 1.8853 0.1073 C 0 0 0 0 0 0 -0.1186 0.1836 -0.0007 S 0 0 0 0 0 0 -0.0160 1.9952 0.0085 C 0 0 0 0 0 0 1.4393 2.4206 -0.0059 C 0 0 0 0 0 0 2.1352 2.6079 1.2073 C 0 0 0 0 0 0 3.4886 2.9978 1.1933 C 0 0 0 0 0 0 4.1514 3.1994 -0.0328 C 0 0 0 0 0 0 3.4611 3.0093 -1.2455 C 0 0 0 0 0 0 2.1076 2.6195 -1.2326 C 0 0 0 0 0 0 -7.0510 -2.6976 -0.8837 H 0 0 0 0 0 0 -6.0242 -3.2594 0.4264 H 0 0 0 0 0 0 -7.5060 -2.4351 0.7943 H 0 0 0 0 0 0 -8.1276 2.4260 -0.7664 H 0 0 0 0 0 0 -9.5780 1.9438 0.1212 H 0 0 0 0 0 0 -8.1083 2.3666 1.0071 H 0 0 0 0 0 0 -0.5358 2.3985 -0.8614 H 0 0 0 0 0 0 -0.5155 2.3884 0.8949 H 0 0 0 0 0 0 1.6351 2.4510 2.1523 H 0 0 0 0 0 0 4.0195 3.1408 2.1235 H 0 0 0 0 0 0 5.1899 3.4977 -0.0431 H 0 0 0 0 0 0 3.9708 3.1612 -2.1861 H 0 0 0 0 0 0 1.5863 2.4714 -2.1675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03612217 > -9.44982 > 0.000116826 > 1 > ZINC03612217-1159 $$$$ ZINC03612217 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.7058 -2.3951 0.1867 C 0 0 0 0 0 0 -5.9196 -1.1086 0.1161 C 0 0 0 0 0 0 -4.4621 -1.0246 0.0646 C 0 0 0 0 0 0 -3.4169 -1.9833 0.0249 C 0 0 0 0 0 0 -3.6892 -3.3161 -0.0111 O 0 0 0 0 0 0 -2.1328 -1.5909 0.0006 N 0 0 0 0 0 0 -4.6152 -3.4655 -0.1056 H 0 0 0 0 0 0 -1.8547 -0.2936 0.0081 C 0 0 0 0 0 0 -2.6972 0.7347 0.0291 N 0 0 0 0 0 0 -3.9935 0.3236 0.0545 C 0 0 0 0 0 0 -5.3190 1.4596 0.0660 S 0 0 0 0 0 0 -6.4845 0.1593 0.0829 C 0 0 0 0 0 0 -7.9032 0.5589 0.0489 C 0 0 0 0 0 0 -8.8121 -0.2595 -0.0708 O 0 0 0 0 0 0 -8.2781 2.0343 0.1541 C 0 0 0 0 0 0 -0.1139 0.0861 -0.0236 S 0 0 0 0 0 0 -0.1006 1.9019 0.0137 C 0 0 0 0 0 0 1.3313 2.4021 -0.0015 C 0 0 0 0 0 0 2.0250 2.6024 1.2105 C 0 0 0 0 0 0 3.3555 3.0650 1.1962 C 0 0 0 0 0 0 3.9977 3.3259 -0.0298 C 0 0 0 0 0 0 3.3103 3.1206 -1.2418 C 0 0 0 0 0 0 1.9798 2.6580 -1.2280 C 0 0 0 0 0 0 -6.9964 -2.7396 -0.8067 H 0 0 0 0 0 0 -6.1548 -3.1949 0.6778 H 0 0 0 0 0 0 -7.6192 -2.2847 0.7715 H 0 0 0 0 0 0 -7.8995 2.5858 -0.7059 H 0 0 0 0 0 0 -9.3620 2.1443 0.1812 H 0 0 0 0 0 0 -7.8672 2.4687 1.0650 H 0 0 0 0 0 0 -0.6425 2.2930 -0.8481 H 0 0 0 0 0 0 -0.6110 2.2565 0.9098 H 0 0 0 0 0 0 1.5402 2.3957 2.1537 H 0 0 0 0 0 0 3.8847 3.2155 2.1259 H 0 0 0 0 0 0 5.0191 3.6777 -0.0407 H 0 0 0 0 0 0 3.8048 3.3137 -2.1827 H 0 0 0 0 0 0 1.4603 2.4942 -2.1610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03612217 > -45.7264 > 6.21266e-05 > 1 > ZINC03612217-1160 $$$$ ZINC03613011 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1319 -0.9777 0.0795 C 0 0 0 0 0 0 -2.7771 -0.6001 -0.0064 C 0 0 0 0 0 0 -2.4310 0.7567 -0.2247 C 0 0 0 0 0 0 -3.4563 1.7165 -0.3501 C 0 0 0 0 0 0 -4.8083 1.3370 -0.2639 C 0 0 0 0 0 0 -5.1462 -0.0112 -0.0493 C 0 0 0 0 0 0 -6.4459 -0.3784 0.0340 F 0 0 0 0 0 0 -3.1312 3.0166 -0.5562 F 0 0 0 0 0 0 -1.1037 1.2535 -0.3260 N 0 0 0 0 0 0 0.0708 0.6037 -0.2949 C 0 0 0 0 0 0 0.1898 -0.6124 -0.1690 O 0 0 0 0 0 0 1.3188 1.4816 -0.4363 C 0 0 0 0 0 0 2.5718 0.8596 0.2179 C 0 0 0 0 0 0 3.7263 1.7679 0.1791 N 0 0 0 0 0 0 4.6370 1.7875 -0.8021 C 0 0 0 0 0 0 4.6316 1.0795 -1.8078 O 0 0 0 0 0 0 5.7147 2.8367 -0.5413 C 0 0 1 0 0 0 6.6536 2.3084 -0.3707 H 0 0 0 0 0 0 5.9075 3.8074 -1.7329 C 0 0 0 0 0 0 6.4095 5.1652 -1.2873 C 0 0 0 0 0 0 6.0147 5.7130 -0.1291 C 0 0 0 0 0 0 5.0461 5.0026 0.7935 C 0 0 0 0 0 0 5.2586 3.4682 0.7935 C 0 0 1 0 0 0 5.9927 3.2209 1.5613 H 0 0 0 0 0 0 3.9818 2.6943 1.1106 C 0 0 0 0 0 0 3.2880 2.9337 2.0981 O 0 0 0 0 0 0 -4.3956 -2.0121 0.2454 H 0 0 0 0 0 0 -2.0297 -1.3710 0.1002 H 0 0 0 0 0 0 -5.5858 2.0791 -0.3618 H 0 0 0 0 0 0 -1.0513 2.2543 -0.4467 H 0 0 0 0 0 0 1.4989 1.6509 -1.4986 H 0 0 0 0 0 0 1.1178 2.4544 0.0143 H 0 0 0 0 0 0 2.3547 0.5897 1.2537 H 0 0 0 0 0 0 2.8224 -0.0795 -0.2804 H 0 0 0 0 0 0 4.9789 3.9526 -2.2881 H 0 0 0 0 0 0 6.6223 3.3775 -2.4359 H 0 0 0 0 0 0 7.0559 5.7094 -1.9622 H 0 0 0 0 0 0 6.3366 6.7075 0.1477 H 0 0 0 0 0 0 4.0313 5.2685 0.4919 H 0 0 0 0 0 0 5.1762 5.3844 1.8071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 25 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 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03613011 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > 11.1402 > 0.000126291 > 1 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > 17_S_15_23_19_18 > 23_R_25_17_22_24 > ZINC03613011-1161 $$$$ ZINC03613012 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0417 -2.4074 10.7845 C 0 0 0 0 0 0 -2.1754 -1.7967 9.5217 C 0 0 0 0 0 0 -1.8006 -2.5001 8.3499 C 0 0 0 0 0 0 -1.2915 -3.8097 8.4670 C 0 0 0 0 0 0 -1.1587 -4.4174 9.7290 C 0 0 0 0 0 0 -1.5346 -3.7157 10.8884 C 0 0 0 0 0 0 -1.4078 -4.2982 12.1032 F 0 0 0 0 0 0 -0.9282 -4.4864 7.3497 F 0 0 0 0 0 0 -1.8877 -1.9866 7.0280 N 0 0 0 0 0 0 -2.3722 -0.8164 6.5821 C 0 0 0 0 0 0 -2.8547 0.0557 7.2997 O 0 0 0 0 0 0 -2.3048 -0.5997 5.0670 C 0 0 0 0 0 0 -2.0686 0.8777 4.6859 C 0 0 0 0 0 0 -1.8622 1.0517 3.2426 N 0 0 0 0 0 0 -0.6736 0.9200 2.6287 C 0 0 0 0 0 0 0.3754 0.5194 3.1304 O 0 0 0 0 0 0 -0.7936 1.4011 1.1909 C 0 0 1 0 0 0 -0.5336 2.4615 1.2212 H 0 0 0 0 0 0 -0.0175 0.7608 0.0322 C 0 0 0 0 0 0 -0.5855 1.3091 -1.2819 C 0 0 0 0 0 0 -1.7730 1.9570 -1.3761 C 0 0 0 0 0 0 -2.7147 2.1844 -0.1882 C 0 0 0 0 0 0 -2.2813 1.2504 0.9495 C 0 0 2 0 0 0 -2.4995 0.2259 0.6401 H 0 0 0 0 0 0 -2.8312 1.3639 2.3637 C 0 0 0 0 0 0 -4.0036 1.6326 2.6164 O 0 0 0 0 0 0 -2.3279 -1.8713 11.6776 H 0 0 0 0 0 0 -2.5652 -0.7912 9.4851 H 0 0 0 0 0 0 -0.7687 -5.4205 9.8081 H 0 0 0 0 0 0 -1.5319 -2.6150 6.3226 H 0 0 0 0 0 0 -3.2393 -0.9530 4.6296 H 0 0 0 0 0 0 -1.5051 -1.2162 4.6542 H 0 0 0 0 0 0 -1.2005 1.2656 5.2231 H 0 0 0 0 0 0 -2.9133 1.4860 5.0168 H 0 0 0 0 0 0 -0.0948 -0.3271 0.0468 H 0 0 0 0 0 0 1.0409 1.0135 0.1079 H 0 0 0 0 0 0 0.0165 1.1629 -2.1682 H 0 0 0 0 0 0 -2.0995 2.3404 -2.3331 H 0 0 0 0 0 0 -2.6852 3.2314 0.1162 H 0 0 0 0 0 0 -3.7403 1.9602 -0.4844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 25 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 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03613012 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > 16.2422 > 0.000125569 > 1 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > 17_S_15_23_19_18 > 23_S_25_17_22_24 > ZINC03613012-1162 $$$$ ZINC03613014 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.7689 5.6992 1.8772 C 0 0 0 0 0 0 -5.5570 5.1065 1.4702 C 0 0 0 0 0 0 -4.7133 4.4879 2.4261 C 0 0 0 0 0 0 -5.1048 4.4713 3.7807 C 0 0 0 0 0 0 -6.3153 5.0637 4.1846 C 0 0 0 0 0 0 -7.1476 5.6785 3.2321 C 0 0 0 0 0 0 -8.3123 6.2489 3.6183 F 0 0 0 0 0 0 -4.3033 3.8781 4.6993 F 0 0 0 0 0 0 -3.4741 3.8576 2.1330 N 0 0 0 0 0 0 -2.8070 3.7535 0.9725 C 0 0 0 0 0 0 -3.1901 4.2245 -0.0951 O 0 0 0 0 0 0 -1.4785 2.9928 1.0319 C 0 0 0 0 0 0 -1.1819 2.2086 -0.2646 C 0 0 0 0 0 0 0.0179 1.3709 -0.1435 N 0 0 0 0 0 0 1.2527 1.7440 -0.5242 C 0 0 0 0 0 0 1.5696 2.7833 -1.0986 O 0 0 0 0 0 0 2.2587 0.7047 -0.0519 C 0 0 2 0 0 0 2.5886 1.0525 0.9294 H 0 0 0 0 0 0 3.5087 0.3309 -0.8596 C 0 0 0 0 0 0 4.1310 -0.9175 -0.2239 C 0 0 0 0 0 0 3.4817 -1.7152 0.6597 C 0 0 0 0 0 0 2.0305 -1.4921 1.1003 C 0 0 0 0 0 0 1.3773 -0.5159 0.1128 C 0 0 1 0 0 0 1.2786 -1.0280 -0.8469 H 0 0 0 0 0 0 0.0213 0.1259 0.3634 C 0 0 0 0 0 0 -0.9175 -0.4505 0.9101 O 0 0 0 0 0 0 -7.4116 6.1712 1.1484 H 0 0 0 0 0 0 -5.3045 5.1408 0.4217 H 0 0 0 0 0 0 -6.6057 5.0465 5.2238 H 0 0 0 0 0 0 -3.0340 3.4314 2.9354 H 0 0 0 0 0 0 -1.4993 2.3052 1.8786 H 0 0 0 0 0 0 -0.6814 3.7120 1.2235 H 0 0 0 0 0 0 -1.0681 2.9026 -1.1003 H 0 0 0 0 0 0 -2.0363 1.5788 -0.5215 H 0 0 0 0 0 0 4.2269 1.1516 -0.8365 H 0 0 0 0 0 0 3.2696 0.1369 -1.9061 H 0 0 0 0 0 0 5.1477 -1.1504 -0.5091 H 0 0 0 0 0 0 3.9925 -2.5667 1.0880 H 0 0 0 0 0 0 2.0053 -1.1103 2.1218 H 0 0 0 0 0 0 1.4952 -2.4424 1.0942 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 25 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 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03613014 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > 16.2422 > 0.000174658 > 1 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > 17_R_15_23_19_18 > 23_R_25_17_22_24 > ZINC03613014-1163 $$$$ ZINC03613015 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1319 -0.9778 0.0795 C 0 0 0 0 0 0 -2.7771 -0.6001 -0.0065 C 0 0 0 0 0 0 -2.4310 0.7567 -0.2246 C 0 0 0 0 0 0 -3.4563 1.7165 -0.3499 C 0 0 0 0 0 0 -4.8083 1.3370 -0.2636 C 0 0 0 0 0 0 -5.1462 -0.0112 -0.0492 C 0 0 0 0 0 0 -6.4459 -0.3785 0.0342 F 0 0 0 0 0 0 -3.1312 3.0166 -0.5558 F 0 0 0 0 0 0 -1.1037 1.2535 -0.3260 N 0 0 0 0 0 0 0.0708 0.6037 -0.2950 C 0 0 0 0 0 0 0.1898 -0.6124 -0.1692 O 0 0 0 0 0 0 1.3188 1.4816 -0.4364 C 0 0 0 0 0 0 2.5718 0.8596 0.2178 C 0 0 0 0 0 0 3.7263 1.7679 0.1790 N 0 0 0 0 0 0 3.9818 2.6943 1.1106 C 0 0 0 0 0 0 3.2880 2.9337 2.0981 O 0 0 0 0 0 0 5.2586 3.4682 0.7934 C 0 0 2 0 0 0 5.9927 3.2209 1.5613 H 0 0 0 0 0 0 5.0461 5.0027 0.7935 C 0 0 0 0 0 0 6.0147 5.7130 -0.1292 C 0 0 0 0 0 0 6.4095 5.1652 -1.2873 C 0 0 0 0 0 0 5.9075 3.8075 -1.7330 C 0 0 0 0 0 0 5.7147 2.8367 -0.5414 C 0 0 2 0 0 0 6.6536 2.3084 -0.3708 H 0 0 0 0 0 0 4.6369 1.7875 -0.8022 C 0 0 0 0 0 0 4.6315 1.0795 -1.8078 O 0 0 0 0 0 0 -4.3955 -2.0122 0.2453 H 0 0 0 0 0 0 -2.0297 -1.3710 0.1001 H 0 0 0 0 0 0 -5.5858 2.0790 -0.3615 H 0 0 0 0 0 0 -1.0514 2.2543 -0.4465 H 0 0 0 0 0 0 1.4989 1.6509 -1.4986 H 0 0 0 0 0 0 1.1178 2.4544 0.0143 H 0 0 0 0 0 0 2.3547 0.5897 1.2536 H 0 0 0 0 0 0 2.8224 -0.0795 -0.2805 H 0 0 0 0 0 0 4.0313 5.2685 0.4919 H 0 0 0 0 0 0 5.1762 5.3844 1.8070 H 0 0 0 0 0 0 6.3366 6.7076 0.1477 H 0 0 0 0 0 0 7.0558 5.7094 -1.9622 H 0 0 0 0 0 0 4.9789 3.9526 -2.2882 H 0 0 0 0 0 0 6.6223 3.3775 -2.4359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 25 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 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03613015 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 11.1402 > 0.00013468 > 1 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > 17_R_15_23_19_18 > 23_S_25_17_22_24 > ZINC03613015-1164 $$$$ ZINC03613134 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4893 3.9305 -4.6969 C 0 0 0 0 0 0 -1.1110 3.0393 -3.6411 C 0 0 0 0 0 0 -2.4679 2.6736 -3.7301 C 0 0 0 0 0 0 -3.0479 1.8436 -2.7508 C 0 0 0 0 0 0 -2.2798 1.3586 -1.6603 C 0 0 0 0 0 0 -0.9131 1.7290 -1.5881 C 0 0 0 0 0 0 -0.3350 2.5631 -2.5665 C 0 0 0 0 0 0 0.1352 1.1731 -0.2332 S 0 0 0 0 0 0 0.1139 -0.2943 -0.1535 O 0 0 0 0 0 0 1.4067 1.9133 -0.2489 O 0 0 0 0 0 0 -0.6935 1.7064 1.1812 N 0 0 0 0 0 0 -1.2711 2.9006 1.3974 C 0 0 0 0 0 0 -0.6689 4.0971 0.9572 C 0 0 0 0 0 0 -1.2995 5.3359 1.1792 C 0 0 0 0 0 0 -2.5473 5.4005 1.8482 C 0 0 0 0 0 0 -3.1410 4.1975 2.2923 C 0 0 0 0 0 0 -2.5055 2.9602 2.0734 C 0 0 0 0 0 0 -4.6637 4.2228 3.1078 Cl 0 0 0 0 0 0 -3.2247 6.5764 2.0945 O 0 0 0 0 0 0 -2.6298 7.7985 1.6841 C 0 0 0 0 0 0 -2.8040 0.5596 -0.6631 O 0 0 0 0 0 0 -4.1701 0.1801 -0.7416 C 0 0 0 0 0 0 -0.1327 3.3301 -5.5343 H 0 0 0 0 0 0 -1.2155 4.6506 -5.0753 H 0 0 0 0 0 0 0.3557 4.4881 -4.2913 H 0 0 0 0 0 0 -3.0733 3.0294 -4.5520 H 0 0 0 0 0 0 -4.0924 1.5961 -2.8611 H 0 0 0 0 0 0 0.7089 2.8292 -2.4835 H 0 0 0 0 0 0 -1.1380 0.9203 1.6272 H 0 0 0 0 0 0 0.2864 4.0785 0.4521 H 0 0 0 0 0 0 -0.8005 6.2241 0.8248 H 0 0 0 0 0 0 -2.9871 2.0580 2.4200 H 0 0 0 0 0 0 -1.6678 7.9583 2.1729 H 0 0 0 0 0 0 -2.4975 7.8343 0.6019 H 0 0 0 0 0 0 -3.2817 8.6262 1.9630 H 0 0 0 0 0 0 -4.8284 1.0492 -0.7044 H 0 0 0 0 0 0 -4.3744 -0.3929 -1.6471 H 0 0 0 0 0 0 -4.4155 -0.4541 0.1102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03613134 > 17.1822 > 5.2018e-05 > 1 > ZINC03613134-1165 $$$$ ZINC03615232 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.8020 3.4746 -0.0714 C 0 0 0 0 0 0 -2.5137 3.9705 0.2634 O 0 0 0 0 0 0 -1.4308 3.1366 0.0897 C 0 0 0 0 0 0 -1.5159 1.8132 -0.4031 C 0 0 0 0 0 0 -0.3554 1.0316 -0.5479 C 0 0 0 0 0 0 0.9089 1.5600 -0.1979 C 0 0 0 0 0 0 1.0104 2.8815 0.2874 C 0 0 0 0 0 0 -0.1668 3.6571 0.4286 C 0 0 0 0 0 0 2.2776 3.3365 0.5992 O 0 0 0 0 0 0 2.4105 4.6628 1.0912 C 0 0 0 0 0 0 2.1329 0.8526 -0.3167 N 0 0 0 0 0 0 2.3664 -0.4432 -0.5740 C 0 0 0 0 0 0 1.5080 -1.2952 -0.7859 O 0 0 0 0 0 0 3.8180 -0.8181 -0.5912 C 0 0 0 0 0 0 4.6466 -0.4241 0.4862 C 0 0 0 0 0 0 5.9942 -0.8234 0.5364 C 0 0 0 0 0 0 6.5268 -1.6285 -0.4856 C 0 0 0 0 0 0 5.7106 -2.0267 -1.5616 C 0 0 0 0 0 0 4.3583 -1.6217 -1.6328 C 0 0 0 0 0 0 3.5618 -2.0235 -2.8067 N 0 3 0 0 0 0 3.5802 -3.2084 -3.1209 O 0 0 0 0 0 0 3.0041 -1.1407 -3.4509 O 0 5 0 0 0 0 6.9877 -0.3333 1.8566 Cl 0 0 0 0 0 0 -3.8661 3.2125 -1.1284 H 0 0 0 0 0 0 -4.0647 2.6059 0.5337 H 0 0 0 0 0 0 -4.5462 4.2472 0.1216 H 0 0 0 0 0 0 -2.4599 1.3704 -0.6813 H 0 0 0 0 0 0 -0.4655 0.0311 -0.9370 H 0 0 0 0 0 0 -0.1322 4.6697 0.7986 H 0 0 0 0 0 0 2.0617 5.3957 0.3622 H 0 0 0 0 0 0 1.8675 4.7973 2.0278 H 0 0 0 0 0 0 3.4621 4.8704 1.2884 H 0 0 0 0 0 0 2.9444 1.4263 -0.1444 H 0 0 0 0 0 0 4.2468 0.1673 1.2980 H 0 0 0 0 0 0 7.5606 -1.9399 -0.4432 H 0 0 0 0 0 0 6.1222 -2.6412 -2.3499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03615232 > -5.79843 > 0.000102598 > 1 > ZINC03615232-1166 $$$$ ZINC03616231 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.8413 1.5841 -1.5290 C 0 0 0 0 0 0 1.9961 0.4336 -1.0073 C 0 0 0 0 0 0 1.5666 0.4196 0.1445 O 0 0 0 0 0 0 1.7902 -0.5151 -1.9304 O 0 0 0 0 0 0 1.0278 -1.6578 -1.5824 C 0 0 0 0 0 0 0.8662 -2.5457 -2.8240 C 0 0 0 0 0 0 0.0018 -3.8018 -2.5713 C 0 0 1 0 0 0 -0.9563 -3.4734 -2.1647 H 0 0 0 0 0 0 -0.2125 -4.7033 -3.8111 C 0 0 2 0 0 0 0.9082 -5.6597 -3.8143 N 0 0 0 0 0 0 1.4280 -5.9608 -2.5861 C 0 0 0 0 0 0 2.5399 -7.1429 -2.1943 S 0 0 0 0 0 0 0.8072 -4.8746 -1.3658 S 0 0 0 0 0 0 1.2741 -6.3328 -5.0172 C 0 0 0 0 0 0 0.3789 -7.2437 -5.6207 C 0 0 0 0 0 0 0.7287 -7.8864 -6.8237 C 0 0 0 0 0 0 1.9713 -7.6200 -7.4303 C 0 0 0 0 0 0 2.8665 -6.7119 -6.8327 C 0 0 0 0 0 0 2.5198 -6.0677 -5.6296 C 0 0 0 0 0 0 -0.3805 -3.9347 -5.1413 C 0 0 0 0 0 0 -1.4344 -5.3820 -3.5819 O 0 0 0 0 0 0 3.8175 1.2200 -1.8476 H 0 0 0 0 0 0 2.3495 2.0592 -2.3771 H 0 0 0 0 0 0 2.9863 2.3301 -0.7478 H 0 0 0 0 0 0 1.5315 -2.1978 -0.7794 H 0 0 0 0 0 0 0.0497 -1.3509 -1.2081 H 0 0 0 0 0 0 0.4077 -1.9339 -3.6004 H 0 0 0 0 0 0 1.8487 -2.8356 -3.1984 H 0 0 0 0 0 0 -0.5712 -7.4648 -5.1560 H 0 0 0 0 0 0 0.0465 -8.5903 -7.2780 H 0 0 0 0 0 0 2.2413 -8.1180 -8.3505 H 0 0 0 0 0 0 3.8228 -6.5135 -7.2946 H 0 0 0 0 0 0 3.2166 -5.3763 -5.1776 H 0 0 0 0 0 0 0.5461 -3.4413 -5.4372 H 0 0 0 0 0 0 -0.6585 -4.5937 -5.9647 H 0 0 0 0 0 0 -1.1536 -3.1692 -5.0644 H 0 0 0 0 0 0 -1.9122 -5.4393 -4.3964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 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 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 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03616231 > 7_S_13_9_6_8 > 9_S_21_10_7_20 > 17.8745 > 6.57018e-05 > 1 > 7_S_13_9_6_8 > 9_S_21_10_7_20 > 7_S_13_9_6_8 > 9_S_21_10_7_20 > ZINC03616231-1167 $$$$ ZINC03616242 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0802 1.5110 4.6882 C 0 0 0 0 0 0 -1.0244 1.5745 3.4990 C 0 0 0 0 0 0 -2.1634 2.0258 3.6034 O 0 0 0 0 0 0 -0.4729 1.0951 2.3769 O 0 0 0 0 0 0 -1.2376 1.0903 1.1837 C 0 0 0 0 0 0 -0.3858 0.5247 0.0410 C 0 0 0 0 0 0 -1.1287 0.5019 -1.3083 C 0 0 1 0 0 0 -1.5895 1.4810 -1.4564 H 0 0 0 0 0 0 -0.2693 0.1854 -2.5515 C 0 0 2 0 0 0 -1.1985 -0.3648 -3.5483 N 0 0 0 0 0 0 -2.3673 -0.8906 -3.0758 C 0 0 0 0 0 0 -3.5531 -1.6926 -3.9287 S 0 0 0 0 0 0 -2.5001 -0.6581 -1.3502 S 0 0 0 0 0 0 -0.8262 -0.3125 -4.9736 C 0 0 0 0 0 0 -1.0988 1.0377 -5.6222 C 0 0 0 0 0 0 -2.3916 1.6052 -5.6119 C 0 0 0 0 0 0 -2.6173 2.8668 -6.1950 C 0 0 0 0 0 0 -1.5532 3.5684 -6.7924 C 0 0 0 0 0 0 -0.2633 3.0050 -6.8104 C 0 0 0 0 0 0 -0.0374 1.7426 -6.2289 C 0 0 0 0 0 0 0.8763 -0.8159 -2.2954 C 0 0 0 0 0 0 0.3041 1.4103 -2.9643 O 0 0 0 0 0 0 0.8199 2.0907 4.4859 H 0 0 0 0 0 0 -0.5637 1.9174 5.5764 H 0 0 0 0 0 0 0.2047 0.4786 4.8884 H 0 0 0 0 0 0 -1.5596 2.1060 0.9483 H 0 0 0 0 0 0 -2.1350 0.4868 1.3281 H 0 0 0 0 0 0 -0.0469 -0.4779 0.3025 H 0 0 0 0 0 0 0.5086 1.1409 -0.0599 H 0 0 0 0 0 0 0.2352 -0.5418 -5.0660 H 0 0 0 0 0 0 -1.3305 -1.0842 -5.5557 H 0 0 0 0 0 0 -3.2228 1.0790 -5.1666 H 0 0 0 0 0 0 -3.6096 3.2948 -6.1874 H 0 0 0 0 0 0 -1.7276 4.5359 -7.2411 H 0 0 0 0 0 0 0.5532 3.5415 -7.2723 H 0 0 0 0 0 0 0.9588 1.3230 -6.2486 H 0 0 0 0 0 0 0.5006 -1.7632 -1.9070 H 0 0 0 0 0 0 1.4339 -1.0341 -3.2059 H 0 0 0 0 0 0 1.5990 -0.4281 -1.5770 H 0 0 0 0 0 0 -0.0942 1.6801 -3.7849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 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 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03616242 > 7_S_13_9_6_8 > 9_S_22_10_7_21 > -10.4927 > 0.000132017 > 1 > 7_S_13_9_6_8 > 9_S_22_10_7_21 > 7_S_13_9_6_8 > 9_S_22_10_7_21 > ZINC03616242-1168 $$$$ ZINC03619934 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.9679 -1.2210 -1.4586 C 0 0 0 0 0 0 4.0433 -0.4482 -0.5357 C 0 0 0 0 0 0 2.6572 -0.4254 -0.7917 C 0 0 0 0 0 0 1.7830 0.2910 0.0602 C 0 0 0 0 0 0 2.2958 0.9895 1.1755 C 0 0 0 0 0 0 3.6892 0.9619 1.4262 C 0 0 0 0 0 0 4.5571 0.2493 0.5783 C 0 0 0 0 0 0 6.2499 0.2444 0.9241 Cl 0 0 0 0 0 0 1.3834 1.6662 1.9622 O 0 0 0 0 0 0 1.8653 2.3791 3.0917 C 0 0 0 0 0 0 0.3779 0.3706 -0.1177 N 0 0 0 0 0 0 -0.4327 -0.1581 -1.0499 C 0 0 0 0 0 0 -0.0568 -0.8604 -1.9855 O 0 0 0 0 0 0 -1.9254 0.1560 -0.9077 C 0 0 0 0 0 0 -2.1412 0.9782 0.2343 O 0 0 0 0 0 0 -3.3808 1.3732 0.5462 C 0 0 0 0 0 0 -4.3918 1.0779 -0.0908 O 0 0 0 0 0 0 -3.4101 2.2079 1.7450 C 0 0 0 0 0 0 -4.4630 2.8035 2.3855 C 0 0 0 0 0 0 -3.9222 3.4995 3.5030 C 0 0 0 0 0 0 -2.5748 3.2794 3.4661 C 0 0 0 0 0 0 -2.2458 2.4955 2.4029 O 0 0 0 0 0 0 5.7055 -0.5522 -1.9031 H 0 0 0 0 0 0 5.4971 -1.9958 -0.9031 H 0 0 0 0 0 0 4.4178 -1.7021 -2.2677 H 0 0 0 0 0 0 2.2848 -0.9650 -1.6484 H 0 0 0 0 0 0 4.1232 1.4810 2.2659 H 0 0 0 0 0 0 1.0260 2.8530 3.6010 H 0 0 0 0 0 0 2.3509 1.7133 3.8065 H 0 0 0 0 0 0 2.5608 3.1670 2.7995 H 0 0 0 0 0 0 -0.0973 0.9250 0.5836 H 0 0 0 0 0 0 -2.2686 0.6591 -1.8134 H 0 0 0 0 0 0 -2.4766 -0.7816 -0.8154 H 0 0 0 0 0 0 -5.4971 2.7396 2.0777 H 0 0 0 0 0 0 -4.4518 4.0864 4.2398 H 0 0 0 0 0 0 -1.7458 3.5894 4.0864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03619934 > -8.98259 > 0.000141413 > 1 > ZINC03619934-1169 $$$$ ZINC03620740 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.1037 -7.8889 7.2996 C 0 0 0 0 0 0 7.9898 -6.7895 6.2598 C 0 0 0 0 0 0 7.0395 -5.7616 6.4259 C 0 0 0 0 0 0 6.9261 -4.7371 5.4672 C 0 0 0 0 0 0 7.7638 -4.7197 4.3320 C 0 0 0 0 0 0 8.7116 -5.7589 4.1641 C 0 0 0 0 0 0 8.8265 -6.7858 5.1215 C 0 0 0 0 0 0 9.9953 -8.0354 4.8801 Cl 0 0 0 0 0 0 7.5752 -3.6565 3.4059 N 0 0 0 0 0 0 8.3488 -3.2474 2.3835 C 0 0 0 0 0 0 9.4266 -3.7521 2.0808 O 0 0 0 0 0 0 7.8361 -2.0491 1.5806 C 0 0 0 0 0 0 6.4503 -1.8426 1.8437 O 0 0 0 0 0 0 5.8206 -0.7949 1.2872 C 0 0 0 0 0 0 6.3844 0.0331 0.5723 O 0 0 0 0 0 0 4.3747 -0.7339 1.6416 C 0 0 0 0 0 0 3.7379 -1.7690 2.3873 C 0 0 0 0 0 0 2.3643 -1.6915 2.7144 C 0 0 0 0 0 0 1.6502 -0.5649 2.2807 C 0 0 0 0 0 0 2.2559 0.4396 1.5567 C 0 0 0 0 0 0 3.6167 0.3877 1.2179 C 0 0 0 0 0 0 1.3453 1.4022 1.2654 O 0 0 0 0 0 0 0.1344 0.9691 1.8303 C 0 0 0 0 0 0 0.3401 -0.2661 2.4673 O 0 0 0 0 0 0 9.1082 -7.9056 7.7238 H 0 0 0 0 0 0 7.3946 -7.7465 8.1151 H 0 0 0 0 0 0 7.9074 -8.8608 6.8459 H 0 0 0 0 0 0 6.3919 -5.7533 7.2906 H 0 0 0 0 0 0 6.1900 -3.9608 5.6190 H 0 0 0 0 0 0 9.3624 -5.7998 3.3044 H 0 0 0 0 0 0 6.7477 -3.0938 3.5308 H 0 0 0 0 0 0 7.9971 -2.2352 0.5171 H 0 0 0 0 0 0 8.4201 -1.1697 1.8584 H 0 0 0 0 0 0 4.2909 -2.6382 2.7107 H 0 0 0 0 0 0 1.8739 -2.4725 3.2767 H 0 0 0 0 0 0 4.0660 1.1891 0.6485 H 0 0 0 0 0 0 -0.6150 0.8563 1.0459 H 0 0 0 0 0 0 -0.2132 1.7034 2.5580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03620740 > 6.78045 > 0.000109714 > 1 > ZINC03620740-1170 $$$$ ZINC03630982 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.7539 -2.5642 2.5111 C 0 0 0 0 0 0 3.1649 -2.6076 1.1651 C 0 0 0 0 0 0 3.0443 -1.4623 0.3536 C 0 0 0 0 0 0 2.5060 -0.2661 0.8819 C 0 0 0 0 0 0 2.1048 -0.2278 2.2375 C 0 0 0 0 0 0 2.2257 -1.3743 3.0475 C 0 0 0 0 0 0 2.3822 0.9463 0.0265 C 0 0 0 0 0 0 3.3043 1.1647 -0.8275 N 0 0 0 0 0 0 3.3346 2.3323 -1.6819 C 0 0 2 0 0 0 4.2540 2.2472 -2.2638 H 0 0 0 0 0 0 3.4768 3.6428 -0.8745 C 0 0 0 0 0 0 4.4665 4.3414 -1.1005 O 0 0 0 0 0 0 2.5239 3.9945 0.0305 N 0 0 0 0 0 0 1.2864 3.2778 0.1945 C 0 0 0 0 0 0 1.2039 1.8505 0.1840 C 0 0 0 0 0 0 -0.0635 1.2357 0.3227 C 0 0 0 0 0 0 -1.2307 1.9954 0.4956 C 0 0 0 0 0 0 -1.1507 3.3945 0.5287 C 0 0 0 0 0 0 0.0953 4.0268 0.3783 C 0 0 0 0 0 0 -2.7558 1.2112 0.6734 Cl 0 0 0 0 0 0 2.7280 5.2319 0.8069 C 0 0 0 0 0 0 2.4819 6.5358 0.0602 C 0 0 0 0 0 0 3.6314 7.4030 -0.4029 C 0 0 0 0 0 0 2.7598 7.8576 0.7401 C 0 0 0 0 0 0 2.2736 2.3614 -2.6106 O 0 0 0 0 0 0 2.8478 -3.4431 3.1330 H 0 0 0 0 0 0 3.5747 -3.5188 0.7536 H 0 0 0 0 0 0 3.3637 -1.5039 -0.6786 H 0 0 0 0 0 0 1.7048 0.6803 2.6653 H 0 0 0 0 0 0 1.9157 -1.3403 4.0821 H 0 0 0 0 0 0 -0.1503 0.1587 0.2959 H 0 0 0 0 0 0 -2.0474 3.9825 0.6601 H 0 0 0 0 0 0 0.1118 5.1056 0.3901 H 0 0 0 0 0 0 2.0903 5.2188 1.6912 H 0 0 0 0 0 0 3.7424 5.2421 1.2113 H 0 0 0 0 0 0 1.6078 6.5214 -0.5878 H 0 0 0 0 0 0 4.6419 7.0710 -0.1703 H 0 0 0 0 0 0 3.5204 7.9111 -1.3588 H 0 0 0 0 0 0 2.0696 8.6774 0.5500 H 0 0 0 0 0 0 3.1946 7.8372 1.7377 H 0 0 0 0 0 0 2.5631 2.8755 -3.3503 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 15 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 9 25 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 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 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 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03630982 > 9_S_25_8_11_10 > 65.6425 > 0.000109703 > 1 > 9_S_25_8_11_10 > 9_S_25_8_11_10 > ZINC03630982-1171 $$$$ ZINC03653955 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.5919 9.0653 6.9750 C 0 0 0 0 0 0 1.1524 8.7521 6.5474 S 0 0 0 0 0 0 1.7389 7.9490 7.6267 O 0 0 0 0 0 0 1.7501 10.0313 6.1476 O 0 0 0 0 0 0 1.1155 7.7155 5.0899 C 0 0 0 0 0 0 1.1406 6.3159 5.2238 C 0 0 0 0 0 0 1.1272 5.5177 4.0564 C 0 0 0 0 0 0 1.0913 6.1345 2.7810 C 0 0 0 0 0 0 1.0770 8.2920 3.8070 C 0 0 0 0 0 0 1.0912 5.4398 1.6265 N 0 0 0 0 0 0 1.1352 3.9901 1.4936 C 0 0 0 0 0 0 1.1344 3.5363 0.0265 C 0 0 0 0 0 0 1.1769 2.0257 -0.0807 C 0 0 0 0 0 0 -0.0231 1.2836 -0.1294 C 0 0 0 0 0 0 0.0186 -0.1217 -0.2194 C 0 0 0 0 0 0 1.2564 -0.7906 -0.2612 C 0 0 0 0 0 0 2.4546 -0.0532 -0.2150 C 0 0 0 0 0 0 2.4168 1.3522 -0.1252 C 0 0 0 0 0 0 1.3048 -2.5102 -0.3662 Cl 0 0 0 0 0 0 -1.0936 8.1271 7.2006 H 0 0 0 0 0 0 -0.6078 9.7000 7.8609 H 0 0 0 0 0 0 -1.0854 9.5852 6.1568 H 0 0 0 0 0 0 1.1880 5.8737 6.2102 H 0 0 0 0 0 0 1.1581 4.4420 4.1658 H 0 0 0 0 0 0 1.0804 9.3656 3.6497 H 0 0 0 0 0 0 1.0852 5.9494 0.7546 H 0 0 0 0 0 0 0.2760 3.5573 2.0087 H 0 0 0 0 0 0 2.0302 3.6120 1.9906 H 0 0 0 0 0 0 1.9929 3.9487 -0.5068 H 0 0 0 0 0 0 0.2442 3.8990 -0.4906 H 0 0 0 0 0 0 -0.9829 1.7795 -0.1033 H 0 0 0 0 0 0 -0.8981 -0.6927 -0.2598 H 0 0 0 0 0 0 3.4022 -0.5716 -0.2520 H 0 0 0 0 0 0 3.3471 1.9013 -0.0956 H 0 0 0 0 0 0 1.0622 7.4873 2.7096 N 0 3 0 0 0 0 1.0476 7.9581 1.8011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 10 1 0 0 0 8 35 2 0 0 0 9 25 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03653955 > 10.6387 > 4.22133e-05 > 1 > ZINC03653955-1172 $$$$ ZINC03663862 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4448 3.1330 -0.4963 C 0 0 0 0 0 0 -2.4292 1.5970 -0.4779 C 0 0 0 0 0 0 -2.1474 1.1659 -1.7731 O 0 0 0 0 0 0 -0.9404 0.4265 -1.6996 C 0 0 0 0 0 0 -0.2937 0.9432 -0.4219 C 0 0 0 0 0 0 -1.4236 1.1871 0.3868 O 0 0 0 0 0 0 -3.7909 1.0277 -0.0107 C 0 0 0 0 0 0 -3.8970 -0.4989 0.0311 C 0 0 0 0 0 0 -4.0474 -1.0961 1.0984 O 0 0 0 0 0 0 -3.8715 -1.1438 -1.1403 N 0 0 0 0 0 0 -3.9125 -2.5304 -1.1839 N 0 0 0 0 0 0 -3.4008 -3.2689 -2.2390 C 0 0 0 0 0 0 -2.9707 -2.7223 -3.3924 C 0 0 0 0 0 0 -3.4047 -4.7278 -2.0227 C 0 0 0 0 0 0 -3.0321 -5.2697 -0.7706 C 0 0 0 0 0 0 -3.0234 -6.6635 -0.5656 C 0 0 0 0 0 0 -3.3834 -7.5314 -1.6135 C 0 0 0 0 0 0 -3.7482 -7.0036 -2.8658 C 0 0 0 0 0 0 -3.7555 -5.6105 -3.0689 C 0 0 0 0 0 0 -4.2925 -8.3187 -4.4630 I 0 0 0 0 0 0 -3.2296 3.4903 -1.1632 H 0 0 0 0 0 0 -2.6313 3.5151 0.5077 H 0 0 0 0 0 0 -1.4888 3.5211 -0.8468 H 0 0 0 0 0 0 -1.1671 -0.6362 -1.6066 H 0 0 0 0 0 0 -0.3159 0.5698 -2.5815 H 0 0 0 0 0 0 0.3904 0.2259 0.0321 H 0 0 0 0 0 0 0.2450 1.8742 -0.6029 H 0 0 0 0 0 0 -3.9957 1.4139 0.9883 H 0 0 0 0 0 0 -4.5733 1.4131 -0.6643 H 0 0 0 0 0 0 -3.7227 -0.6684 -2.0189 H 0 0 0 0 0 0 -4.1529 -2.9772 -0.3043 H 0 0 0 0 0 0 -2.5888 -3.3403 -4.1921 H 0 0 0 0 0 0 -2.9829 -1.6580 -3.5696 H 0 0 0 0 0 0 -2.7366 -4.6178 0.0393 H 0 0 0 0 0 0 -2.7364 -7.0662 0.3950 H 0 0 0 0 0 0 -3.3777 -8.6007 -1.4603 H 0 0 0 0 0 0 -4.0460 -5.2226 -4.0338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 M END > ZINC03663862 > -2.10871 > 0.00014885 > 1 > ZINC03663862-1173 $$$$ ZINC03777511 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.4931 -0.3025 0.5827 C 0 0 0 0 0 0 2.3474 1.0218 0.0941 O 0 0 0 0 0 0 1.1004 1.6102 0.1457 C 0 0 0 0 0 0 -0.0500 0.9645 0.6639 C 0 0 0 0 0 0 -1.2932 1.6223 0.6850 C 0 0 0 0 0 0 -1.4059 2.9356 0.1908 C 0 0 0 0 0 0 -0.2651 3.5843 -0.3233 C 0 0 0 0 0 0 0.9913 2.9288 -0.3540 C 0 0 0 0 0 0 2.1410 3.5082 -0.8501 O 0 0 0 0 0 0 2.0518 4.7995 -1.4322 C 0 0 0 0 0 0 -2.7463 3.6519 0.2106 C 0 0 0 0 0 0 -3.1910 4.1151 -1.1673 C 0 0 0 0 0 0 -3.4679 5.4922 -1.3997 C 0 0 0 0 0 0 -3.8795 5.9509 -2.6743 C 0 0 0 0 0 0 -3.9987 4.9875 -3.6867 C 0 0 0 0 0 0 -3.7320 3.6537 -3.4667 C 0 0 0 0 0 0 -3.3248 3.1686 -2.2153 C 0 0 0 0 0 0 -3.9507 3.0041 -4.6841 N 0 0 0 0 0 0 -3.8312 2.0159 -4.8458 H 0 0 0 0 0 0 -4.3409 3.8853 -5.6372 C 0 0 0 0 0 0 -4.7053 3.5528 -7.2151 S 0 0 0 0 0 0 -4.3711 5.0964 -5.0291 N 0 0 0 0 0 0 -4.6275 5.9531 -5.4950 H 0 0 0 0 0 0 3.5312 -0.6143 0.4683 H 0 0 0 0 0 0 2.2454 -0.3659 1.6431 H 0 0 0 0 0 0 1.8748 -1.0047 0.0221 H 0 0 0 0 0 0 -0.0047 -0.0407 1.0524 H 0 0 0 0 0 0 -2.1573 1.1105 1.0834 H 0 0 0 0 0 0 -0.3797 4.5898 -0.6971 H 0 0 0 0 0 0 3.0325 5.0921 -1.8070 H 0 0 0 0 0 0 1.3602 4.8105 -2.2758 H 0 0 0 0 0 0 1.7434 5.5461 -0.6994 H 0 0 0 0 0 0 -3.5169 2.9979 0.6209 H 0 0 0 0 0 0 -2.6725 4.5022 0.8896 H 0 0 0 0 0 0 -3.3631 6.2071 -0.5961 H 0 0 0 0 0 0 -4.0902 6.9944 -2.8566 H 0 0 0 0 0 0 -3.1126 2.1208 -2.0589 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 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC03777511 > 24.8795 > 0.000140778 > 1 > ZINC03777511-1174 $$$$ ZINC03833114 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.8788 5.1580 -1.5611 C 0 0 0 0 0 0 7.2717 4.9154 -0.9595 C 0 0 0 0 0 0 7.5820 3.4352 -0.6585 C 0 0 1 0 0 0 7.4692 2.8646 -1.5847 H 0 0 0 0 0 0 9.0322 3.2589 -0.1929 C 0 0 0 0 0 0 6.7088 2.9527 0.3955 N 0 0 0 0 0 0 5.7464 2.1800 0.0839 C 0 0 0 0 0 0 4.7466 1.6306 1.0893 C 0 0 2 0 0 0 4.7799 0.0948 1.0614 C 0 0 0 0 0 0 5.7640 -0.5116 1.4793 O 0 0 0 0 0 0 3.7437 -0.5919 0.5741 N 0 0 0 0 0 0 2.5830 -0.0823 0.1418 C 0 0 0 0 0 0 1.7399 -0.8506 -0.3149 O 0 0 0 0 0 0 2.3905 1.2628 0.2359 N 0 0 0 0 0 0 3.3310 2.1221 0.7182 C 0 0 0 0 0 0 3.0850 3.3221 0.8774 O 0 0 0 0 0 0 1.1276 1.7914 -0.1672 C 0 0 0 0 0 0 0.8620 2.0304 -1.5353 C 0 0 0 0 0 0 -0.3846 2.5523 -1.9315 C 0 0 0 0 0 0 -1.3693 2.8387 -0.9670 C 0 0 0 0 0 0 -1.1091 2.6033 0.3963 C 0 0 0 0 0 0 0.1354 2.0805 0.7981 C 0 0 0 0 0 0 -2.8942 3.4780 -1.4559 Cl 0 0 0 0 0 0 5.0891 4.9011 -0.8542 H 0 0 0 0 0 0 5.7494 6.2087 -1.8209 H 0 0 0 0 0 0 5.7291 4.5703 -2.4666 H 0 0 0 0 0 0 7.3797 5.5083 -0.0498 H 0 0 0 0 0 0 8.0174 5.2995 -1.6567 H 0 0 0 0 0 0 9.2275 3.8224 0.7203 H 0 0 0 0 0 0 9.2557 2.2112 0.0111 H 0 0 0 0 0 0 9.7353 3.6026 -0.9519 H 0 0 0 0 0 0 4.9995 1.9792 2.0911 H 0 0 0 0 0 0 5.5636 1.8626 -0.9475 H 0 0 0 0 0 0 3.8360 -1.5954 0.5393 H 0 0 0 0 0 0 1.6074 1.8129 -2.2862 H 0 0 0 0 0 0 -0.5889 2.7336 -2.9764 H 0 0 0 0 0 0 -1.8662 2.8263 1.1336 H 0 0 0 0 0 0 0.3241 1.9088 1.8478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 7 33 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03833114 > 3_R_6_2_5_4 > -13.0251 > 9.57091e-05 > 1 > 3_R_6_2_5_4 > 8_R_15_9_7_32 > 3_R_6_2_5_4 > 8_R_15_9_7_32 > ZINC03833114-1175 $$$$ ZINC03833114 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.6362 4.5900 -2.3585 C 0 0 0 0 0 0 6.4224 5.1753 -1.1748 C 0 0 0 0 0 0 7.1616 4.1162 -0.3379 C 0 0 1 0 0 0 7.8503 3.5777 -0.9930 H 0 0 0 0 0 0 7.9831 4.7566 0.7887 C 0 0 0 0 0 0 6.3468 1.8355 0.1554 C 0 0 0 0 0 0 5.3084 0.8645 0.6995 C 0 0 2 0 0 0 5.5331 -0.5347 0.0988 C 0 0 0 0 0 0 6.6813 -0.9547 -0.0220 O 0 0 0 0 0 0 4.4897 -1.2790 -0.2692 N 0 0 0 0 0 0 3.2041 -0.8943 -0.2943 C 0 0 0 0 0 0 2.3531 -1.7132 -0.6213 O 0 0 0 0 0 0 2.9117 0.4016 0.0173 N 0 0 0 0 0 0 3.8469 1.2977 0.4272 C 0 0 0 0 0 0 3.5893 2.4960 0.6107 O 0 0 0 0 0 0 1.5618 0.8458 -0.1254 C 0 0 0 0 0 0 1.0223 1.0874 -1.4108 C 0 0 0 0 0 0 -0.3066 1.5338 -1.5467 C 0 0 0 0 0 0 -1.1026 1.7416 -0.4047 C 0 0 0 0 0 0 -0.5719 1.4998 0.8763 C 0 0 0 0 0 0 0.7559 1.0524 1.0188 C 0 0 0 0 0 0 -2.7259 2.2943 -0.5748 Cl 0 0 0 0 0 0 4.8218 3.9417 -2.0341 H 0 0 0 0 0 0 5.1896 5.3898 -2.9517 H 0 0 0 0 0 0 6.2829 4.0183 -3.0253 H 0 0 0 0 0 0 5.7476 5.7569 -0.5441 H 0 0 0 0 0 0 7.1489 5.8908 -1.5653 H 0 0 0 0 0 0 7.3533 5.3124 1.4850 H 0 0 0 0 0 0 8.5342 4.0097 1.3615 H 0 0 0 0 0 0 8.7174 5.4569 0.3866 H 0 0 0 0 0 0 5.4479 0.7778 1.7777 H 0 0 0 0 0 0 7.2634 1.4316 -0.2707 H 0 0 0 0 0 0 4.6708 -2.2260 -0.5733 H 0 0 0 0 0 0 1.6133 0.9250 -2.3003 H 0 0 0 0 0 0 -0.7225 1.7140 -2.5275 H 0 0 0 0 0 0 -1.1897 1.6568 1.7488 H 0 0 0 0 0 0 1.1429 0.8688 2.0105 H 0 0 0 0 0 0 6.2128 3.1268 0.2084 N 0 3 0 0 0 0 5.3099 3.4942 0.5346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 38 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 6 38 2 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03833114 > 3_R_38_2_5_4 > -0.105418 > 7.12685e-05 > 1 > 3_R_38_2_5_4 > 7_R_14_8_6_31 > 3_R_38_2_5_4 > 7_R_14_8_6_31 > ZINC03833114-1176 $$$$ ZINC03847037 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.5277 -6.3348 0.2071 C 0 0 0 0 0 0 1.7544 -4.8302 0.1646 C 0 0 0 0 0 0 2.9028 -4.3977 0.1341 O 0 0 0 0 0 0 0.6438 -4.0713 0.1692 N 0 0 0 0 0 0 0.5059 -2.6547 0.1370 C 0 0 0 0 0 0 -0.7957 -2.1341 0.2978 C 0 0 0 0 0 0 -1.0224 -0.7451 0.2724 C 0 0 0 0 0 0 0.0370 0.1657 0.0841 C 0 0 0 0 0 0 1.3448 -0.3702 -0.0816 C 0 0 0 0 0 0 1.5833 -1.7567 -0.0579 C 0 0 0 0 0 0 2.4929 0.9457 -0.3029 S 0 0 0 0 0 0 1.1500 2.0855 -0.1564 C 0 0 0 0 0 0 -0.0624 1.5511 0.0403 N 0 0 0 0 0 0 1.4567 3.8121 -0.2730 S 0 0 0 0 0 0 -0.2446 4.4203 -0.0406 C 0 0 0 0 0 0 -0.3489 5.9437 -0.0858 C 0 0 0 0 0 0 0.6229 6.6786 -0.2680 O 0 0 0 0 0 0 -1.6075 6.3646 0.0943 O 0 0 0 0 0 0 -1.8744 7.7559 0.0800 C 0 0 0 0 0 0 -3.3123 7.9760 0.2967 C 0 0 0 0 0 0 -4.5084 8.1425 0.4778 C 0 0 0 0 0 0 0.9451 -6.6599 -0.6547 H 0 0 0 0 0 0 2.4822 -6.8620 0.1889 H 0 0 0 0 0 0 1.0020 -6.6180 1.1188 H 0 0 0 0 0 0 -0.2176 -4.5912 0.2212 H 0 0 0 0 0 0 -1.6371 -2.7959 0.4457 H 0 0 0 0 0 0 -2.0208 -0.3567 0.3986 H 0 0 0 0 0 0 2.5990 -2.0972 -0.1935 H 0 0 0 0 0 0 -0.8847 4.0013 -0.8166 H 0 0 0 0 0 0 -0.6225 4.0705 0.9198 H 0 0 0 0 0 0 -1.3178 8.2642 0.8686 H 0 0 0 0 0 0 -1.5920 8.1937 -0.8785 H 0 0 0 0 0 0 -5.5540 8.2821 0.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 3 0 0 0 21 33 1 0 0 0 M END > ZINC03847037 > -29.6641 > 0.00014797 > 1 > ZINC03847037-1177 $$$$ ZINC03849318 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.3252 1.6472 3.7571 C 0 0 0 0 0 0 4.2868 1.3273 2.6037 C 0 0 0 0 0 0 3.7121 1.6412 1.1978 C 0 0 1 0 0 0 3.6772 2.7267 1.1865 H 0 0 0 0 0 0 4.7284 1.3609 0.0663 C 0 0 0 0 0 0 2.3591 1.0287 0.9372 N 0 0 0 0 0 0 2.2924 -0.3416 0.8186 C 0 0 0 0 0 0 3.2564 -1.0561 1.1020 O 0 0 0 0 0 0 1.0156 -0.9286 0.3760 C 0 0 0 0 0 0 0.8809 -2.1909 -0.0956 C 0 0 0 0 0 0 1.9662 -3.0844 -0.4509 C 0 0 0 0 0 0 2.0825 -4.3034 0.0970 N 0 0 0 0 0 0 1.4834 -4.6732 0.8148 H 0 0 0 0 0 0 3.2007 -4.8885 -0.4707 C 0 0 0 0 0 0 3.8503 -6.1246 -0.3055 C 0 0 0 0 0 0 4.9985 -6.3984 -1.0760 C 0 0 0 0 0 0 5.4802 -5.4429 -1.9965 C 0 0 0 0 0 0 4.8189 -4.2055 -2.1550 C 0 0 0 0 0 0 3.6702 -3.9069 -1.3940 C 0 0 0 0 0 0 2.8638 -2.7812 -1.3847 N 0 0 0 0 0 0 -0.1615 -0.0801 0.4586 C 0 0 0 0 0 0 -1.3167 -0.4744 0.3014 O 0 0 0 0 0 0 0.0596 1.2153 0.6780 N 0 0 0 0 0 0 1.2415 1.8452 0.8604 C 0 0 0 0 0 0 1.1315 3.5083 0.9937 S 0 0 0 0 0 0 3.8102 1.4807 4.7192 H 0 0 0 0 0 0 3.0047 2.6891 3.7256 H 0 0 0 0 0 0 2.4362 1.0180 3.7276 H 0 0 0 0 0 0 4.6065 0.2879 2.6795 H 0 0 0 0 0 0 5.1979 1.9109 2.7447 H 0 0 0 0 0 0 5.0465 0.3189 0.0265 H 0 0 0 0 0 0 4.3161 1.6207 -0.9092 H 0 0 0 0 0 0 5.6310 1.9575 0.2029 H 0 0 0 0 0 0 -0.0976 -2.5377 -0.3970 H 0 0 0 0 0 0 3.4812 -6.8539 0.3989 H 0 0 0 0 0 0 5.5143 -7.3427 -0.9626 H 0 0 0 0 0 0 6.3622 -5.6588 -2.5839 H 0 0 0 0 0 0 5.1832 -3.4713 -2.8560 H 0 0 0 0 0 0 -0.7562 1.8079 0.6761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 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 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849318 > 3_R_6_2_5_4 > -44.1354 > 6.59476e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03849318-1178 $$$$ ZINC03849318 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.7866 1.3883 3.5108 C 0 0 0 0 0 0 4.4766 1.5712 2.1510 C 0 0 0 0 0 0 3.5308 2.0953 1.0388 C 0 0 1 0 0 0 3.3431 3.1105 1.3775 H 0 0 0 0 0 0 4.2564 2.3376 -0.3041 C 0 0 0 0 0 0 2.2581 1.2991 0.8857 N 0 0 0 0 0 0 2.3733 -0.0180 0.5061 C 0 0 0 0 0 0 3.4771 -0.5112 0.2592 O 0 0 0 0 0 0 1.1493 -0.8382 0.4020 C 0 0 0 0 0 0 1.0907 -2.1621 0.0711 C 0 0 0 0 0 0 2.1096 -3.1787 -0.2716 C 0 0 0 0 0 0 1.8016 -4.4723 -0.5642 N 0 0 0 0 0 0 0.8632 -4.8525 -0.5760 H 0 0 0 0 0 0 2.9792 -5.1691 -0.8397 C 0 0 0 0 0 0 3.2044 -6.4979 -1.1880 C 0 0 0 0 0 0 4.5485 -6.8768 -1.3995 C 0 0 0 0 0 0 5.6054 -5.9517 -1.2633 C 0 0 0 0 0 0 5.3655 -4.6060 -0.9094 C 0 0 0 0 0 0 4.0381 -4.2445 -0.7037 C 0 0 0 0 0 0 -0.1148 -0.1585 0.6836 C 0 0 0 0 0 0 -1.2127 -0.7090 0.6348 O 0 0 0 0 0 0 -0.0509 1.1301 1.0075 N 0 0 0 0 0 0 1.0402 1.9150 1.1269 C 0 0 0 0 0 0 0.7164 3.4975 1.5450 S 0 0 0 0 0 0 4.5120 1.1104 4.2763 H 0 0 0 0 0 0 3.3087 2.3137 3.8359 H 0 0 0 0 0 0 3.0262 0.6088 3.4838 H 0 0 0 0 0 0 4.9677 0.6423 1.8633 H 0 0 0 0 0 0 5.2906 2.2875 2.2776 H 0 0 0 0 0 0 4.7003 1.4359 -0.7239 H 0 0 0 0 0 0 3.5797 2.7591 -1.0483 H 0 0 0 0 0 0 5.0692 3.0540 -0.1749 H 0 0 0 0 0 0 0.0994 -2.5949 0.0452 H 0 0 0 0 0 0 2.4084 -7.2223 -1.2975 H 0 0 0 0 0 0 4.7780 -7.9003 -1.6728 H 0 0 0 0 0 0 6.6227 -6.2845 -1.4348 H 0 0 0 0 0 0 6.1856 -3.9072 -0.8085 H 0 0 0 0 0 0 -0.9336 1.5862 1.1915 H 0 0 0 0 0 0 3.4550 -3.0314 -0.3525 N 0 3 0 0 0 0 3.9107 -2.1313 -0.1717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 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 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 39 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03849318 > 3_R_6_2_5_4 > -11.1277 > 6.1668e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03849318-1179 $$$$ ZINC03849324 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2485 -1.7241 0.4496 C 0 0 0 0 0 0 -1.3584 -1.7532 -1.0823 C 0 0 0 0 0 0 -1.0754 -0.3832 -1.7550 C 0 0 2 0 0 0 -1.9332 0.1920 -1.4162 H 0 0 0 0 0 0 -1.2446 -0.4276 -3.2890 C 0 0 0 0 0 0 0.2211 0.2581 -1.3361 N 0 0 0 0 0 0 1.3754 -0.4725 -1.4929 C 0 0 0 0 0 0 1.4057 -1.4823 -2.2005 O 0 0 0 0 0 0 2.5818 0.0155 -0.8051 C 0 0 0 0 0 0 3.6564 -0.7564 -0.5193 C 0 0 0 0 0 0 3.7051 -2.2025 -0.6200 C 0 0 0 0 0 0 4.6602 -2.8285 -1.3237 N 0 0 0 0 0 0 5.3724 -2.3698 -1.8655 H 0 0 0 0 0 0 4.4186 -4.1856 -1.2010 C 0 0 0 0 0 0 5.0395 -5.3411 -1.7074 C 0 0 0 0 0 0 4.5123 -6.6028 -1.3648 C 0 0 0 0 0 0 3.3808 -6.6955 -0.5260 C 0 0 0 0 0 0 2.7665 -5.5284 -0.0221 C 0 0 0 0 0 0 3.2735 -4.2551 -0.3522 C 0 0 0 0 0 0 2.8489 -2.9919 0.0237 N 0 0 0 0 0 0 2.5896 1.4154 -0.4136 C 0 0 0 0 0 0 3.5814 2.0179 -0.0039 O 0 0 0 0 0 0 1.4192 2.0512 -0.4767 N 0 0 0 0 0 0 0.2192 1.5594 -0.8606 C 0 0 0 0 0 0 -1.0574 2.6306 -0.7272 S 0 0 0 0 0 0 -0.2257 -1.5408 0.7787 H 0 0 0 0 0 0 -1.8874 -0.9514 0.8782 H 0 0 0 0 0 0 -1.5551 -2.6805 0.8738 H 0 0 0 0 0 0 -2.3692 -2.0675 -1.3468 H 0 0 0 0 0 0 -0.7116 -2.5378 -1.4762 H 0 0 0 0 0 0 -2.2452 -0.7684 -3.5571 H 0 0 0 0 0 0 -1.1126 0.5608 -3.7302 H 0 0 0 0 0 0 -0.5395 -1.1058 -3.7695 H 0 0 0 0 0 0 4.5015 -0.3138 -0.0110 H 0 0 0 0 0 0 5.9039 -5.2688 -2.3492 H 0 0 0 0 0 0 4.9739 -7.5042 -1.7457 H 0 0 0 0 0 0 2.9807 -7.6666 -0.2680 H 0 0 0 0 0 0 1.9008 -5.5932 0.6180 H 0 0 0 0 0 0 1.4206 3.0105 -0.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 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 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849324 > 3_S_6_2_5_4 > -44.4803 > 0.000105408 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03849324-1180 $$$$ ZINC03849324 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8450 -0.6270 0.9440 C 0 0 0 0 0 0 -1.9254 -1.1958 -0.4802 C 0 0 0 0 0 0 -1.3606 -0.2411 -1.5644 C 0 0 2 0 0 0 -2.1005 0.5545 -1.5564 H 0 0 0 0 0 0 -1.5112 -0.8005 -2.9972 C 0 0 0 0 0 0 0.0299 0.2683 -1.2737 N 0 0 0 0 0 0 1.0461 -0.6566 -1.2110 C 0 0 0 0 0 0 0.8287 -1.8516 -1.4285 O 0 0 0 0 0 0 2.4081 -0.1954 -0.8731 C 0 0 0 0 0 0 3.5165 -0.9822 -0.7391 C 0 0 0 0 0 0 3.7622 -2.4360 -0.8626 C 0 0 0 0 0 0 4.9845 -3.0036 -0.6690 N 0 0 0 0 0 0 5.8252 -2.4930 -0.4282 H 0 0 0 0 0 0 4.8804 -4.3828 -0.8562 C 0 0 0 0 0 0 5.8287 -5.3986 -0.7751 C 0 0 0 0 0 0 5.3726 -6.7109 -1.0296 C 0 0 0 0 0 0 4.0234 -6.9735 -1.3494 C 0 0 0 0 0 0 3.0697 -5.9353 -1.4289 C 0 0 0 0 0 0 3.5305 -4.6472 -1.1762 C 0 0 0 0 0 0 2.5742 1.2425 -0.6628 C 0 0 0 0 0 0 3.6463 1.7725 -0.3792 O 0 0 0 0 0 0 1.4906 2.0031 -0.7926 N 0 0 0 0 0 0 0.2285 1.6271 -1.0865 C 0 0 0 0 0 0 -0.8688 2.8811 -1.1725 S 0 0 0 0 0 0 -0.8159 -0.5000 1.2778 H 0 0 0 0 0 0 -2.3418 0.3423 1.0080 H 0 0 0 0 0 0 -2.3384 -1.2929 1.6529 H 0 0 0 0 0 0 -2.9747 -1.3936 -0.7074 H 0 0 0 0 0 0 -1.4469 -2.1740 -0.5099 H 0 0 0 0 0 0 -2.5607 -0.9970 -3.2218 H 0 0 0 0 0 0 -1.1583 -0.0842 -3.7401 H 0 0 0 0 0 0 -0.9789 -1.7380 -3.1530 H 0 0 0 0 0 0 4.4317 -0.4630 -0.4870 H 0 0 0 0 0 0 6.8673 -5.2184 -0.5317 H 0 0 0 0 0 0 6.0713 -7.5381 -0.9794 H 0 0 0 0 0 0 3.7155 -7.9956 -1.5375 H 0 0 0 0 0 0 2.0383 -6.1510 -1.6751 H 0 0 0 0 0 0 1.6244 2.9946 -0.6514 H 0 0 0 0 0 0 2.8789 -3.4183 -1.1683 N 0 3 0 0 0 0 1.8920 -3.2164 -1.3569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 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 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 39 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03849324 > 3_S_6_2_5_4 > -11.1277 > 9.87842e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03849324-1181 $$$$ ZINC03849328 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5126 2.4972 2.9709 C 0 0 0 0 0 0 3.7572 3.1322 1.5942 C 0 0 0 0 0 0 3.5513 2.1505 0.4114 C 0 0 2 0 0 0 4.3847 1.4672 0.5462 H 0 0 0 0 0 0 3.8736 2.7866 -0.9596 C 0 0 0 0 0 0 2.2223 1.4387 0.4308 N 0 0 0 0 0 0 1.0864 2.2044 0.2941 C 0 0 0 0 0 0 1.1420 3.4301 0.1539 O 0 0 0 0 0 0 -0.2142 1.5264 0.2926 C 0 0 0 0 0 0 -1.3280 2.2194 -0.0471 C 0 0 0 0 0 0 -2.6425 1.6573 -0.2895 C 0 0 0 0 0 0 -3.7236 2.0911 0.3759 N 0 0 0 0 0 0 -3.7137 2.7855 1.1033 H 0 0 0 0 0 0 -4.8029 1.3723 -0.1071 C 0 0 0 0 0 0 -6.1771 1.3501 0.1897 C 0 0 0 0 0 0 -7.0133 0.4677 -0.5239 C 0 0 0 0 0 0 -6.4722 -0.3746 -1.5190 C 0 0 0 0 0 0 -5.0908 -0.3425 -1.8095 C 0 0 0 0 0 0 -4.2334 0.5294 -1.1079 C 0 0 0 0 0 0 -2.8691 0.7375 -1.2235 N 0 0 0 0 0 0 -0.2272 0.1139 0.6725 C 0 0 0 0 0 0 -1.2224 -0.5419 0.9722 O 0 0 0 0 0 0 0.9609 -0.4863 0.7225 N 0 0 0 0 0 0 2.1876 0.0613 0.5817 C 0 0 0 0 0 0 3.4544 -1.0279 0.6488 S 0 0 0 0 0 0 3.7554 3.2007 3.7677 H 0 0 0 0 0 0 2.4716 2.2033 3.1023 H 0 0 0 0 0 0 4.1338 1.6118 3.1120 H 0 0 0 0 0 0 4.7837 3.5011 1.5647 H 0 0 0 0 0 0 3.1378 4.0230 1.4901 H 0 0 0 0 0 0 4.9039 3.1434 -0.9851 H 0 0 0 0 0 0 3.7660 2.0608 -1.7663 H 0 0 0 0 0 0 3.2403 3.6424 -1.1921 H 0 0 0 0 0 0 -1.2388 3.2626 -0.3155 H 0 0 0 0 0 0 -6.5897 1.9946 0.9505 H 0 0 0 0 0 0 -8.0735 0.4340 -0.3100 H 0 0 0 0 0 0 -7.1192 -1.0495 -2.0626 H 0 0 0 0 0 0 -4.6721 -0.9842 -2.5686 H 0 0 0 0 0 0 0.9396 -1.4768 0.9102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 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 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03849328 > 3_S_6_2_5_4 > -44.8118 > 4.24179e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03849328-1182 $$$$ ZINC03849868 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.8628 -1.9666 -2.4424 C 0 0 0 0 0 0 -6.0281 -1.3105 -1.3376 C 0 0 0 0 0 0 -6.4295 0.1570 -1.0929 C 0 0 0 0 0 0 -5.6145 0.7816 -0.0270 N 0 0 0 0 0 0 -4.4513 1.4033 -0.3317 C 0 0 0 0 0 0 -4.0400 1.5244 -1.4854 O 0 0 0 0 0 0 -3.7832 1.9214 0.8581 C 0 0 0 0 0 0 -2.5787 2.5282 0.9204 C 0 0 0 0 0 0 -1.5883 2.7562 -0.2122 C 0 0 1 0 0 0 -2.0939 2.9990 -1.1458 H 0 0 0 0 0 0 -0.5789 3.8456 0.0752 C 0 0 0 0 0 0 -0.8172 5.1895 0.4146 C 0 0 0 0 0 0 0.3012 6.0266 0.6317 C 0 0 0 0 0 0 1.6193 5.5201 0.5083 C 0 0 0 0 0 0 1.8430 4.1674 0.1652 C 0 0 0 0 0 0 0.7153 3.3572 -0.0457 C 0 0 0 0 0 0 0.6610 2.0051 -0.3798 N 0 0 0 0 0 0 -0.6075 1.5898 -0.4577 C 0 0 0 0 0 0 -0.9559 0.4243 -0.6265 O 0 0 0 0 0 0 -4.8053 1.5951 2.2370 S 0 0 0 0 0 0 -5.9857 0.7580 1.2825 C 0 0 0 0 0 0 -7.3389 0.0729 1.9822 S 0 0 0 0 0 0 -7.9233 -1.9688 -2.1883 H 0 0 0 0 0 0 -6.7449 -1.4414 -3.3909 H 0 0 0 0 0 0 -6.5571 -3.0017 -2.5974 H 0 0 0 0 0 0 -4.9724 -1.3638 -1.6100 H 0 0 0 0 0 0 -6.1394 -1.8880 -0.4188 H 0 0 0 0 0 0 -7.4957 0.2226 -0.8732 H 0 0 0 0 0 0 -6.3224 0.7165 -2.0244 H 0 0 0 0 0 0 -2.2160 2.8269 1.8925 H 0 0 0 0 0 0 -1.8238 5.5721 0.5028 H 0 0 0 0 0 0 0.1495 7.0644 0.8923 H 0 0 0 0 0 0 2.4618 6.1750 0.6771 H 0 0 0 0 0 0 2.8458 3.7767 0.0705 H 0 0 0 0 0 0 1.4684 1.4125 -0.4864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03849868 > 9_S_18_11_8_10 > 17.7685 > 0.000126787 > 1 > 9_S_18_11_8_10 > 9_S_18_11_8_10 > ZINC03849868-1183 $$$$ ZINC03849870 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -8.0232 3.1607 -2.4673 C 0 0 0 0 0 0 -6.9759 2.9945 -1.3613 C 0 0 0 0 0 0 -6.6282 1.5161 -1.1006 C 0 0 0 0 0 0 -5.6133 1.3677 -0.0336 N 0 0 0 0 0 0 -4.2946 1.3731 -0.3392 C 0 0 0 0 0 0 -3.8760 1.4504 -1.4941 O 0 0 0 0 0 0 -3.4595 1.2496 0.8516 C 0 0 0 0 0 0 -2.1115 1.2918 0.9126 C 0 0 0 0 0 0 -1.1330 1.5517 -0.2235 C 0 0 2 0 0 0 -1.4620 1.0869 -1.1519 H 0 0 0 0 0 0 0.2741 1.0791 0.0683 C 0 0 0 0 0 0 0.7062 -0.2119 0.4215 C 0 0 0 0 0 0 2.0887 -0.4114 0.6400 C 0 0 0 0 0 0 3.0052 0.6613 0.5043 C 0 0 0 0 0 0 2.5562 1.9530 0.1474 C 0 0 0 0 0 0 1.1784 2.1245 -0.0646 C 0 0 0 0 0 0 0.4852 3.2831 -0.4109 N 0 0 0 0 0 0 -0.8278 3.0419 -0.4854 C 0 0 0 0 0 0 -1.6902 3.8980 -0.6631 O 0 0 0 0 0 0 -4.5127 1.0637 2.2332 S 0 0 0 0 0 0 -5.9500 1.2256 1.2777 C 0 0 0 0 0 0 -7.4657 1.1896 1.9788 S 0 0 0 0 0 0 -8.2486 4.2145 -2.6337 H 0 0 0 0 0 0 -7.6695 2.7451 -3.4115 H 0 0 0 0 0 0 -8.9560 2.6594 -2.2072 H 0 0 0 0 0 0 -7.3487 3.4589 -0.4472 H 0 0 0 0 0 0 -6.0738 3.5421 -1.6401 H 0 0 0 0 0 0 -6.2677 1.0654 -2.0275 H 0 0 0 0 0 0 -7.5337 0.9521 -0.8742 H 0 0 0 0 0 0 -1.6496 1.2130 1.8854 H 0 0 0 0 0 0 0.0042 -1.0274 0.5190 H 0 0 0 0 0 0 2.4507 -1.3930 0.9111 H 0 0 0 0 0 0 4.0582 0.4896 0.6744 H 0 0 0 0 0 0 3.2508 2.7737 0.0433 H 0 0 0 0 0 0 0.9119 4.1879 -0.5276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03849870 > 9_R_18_11_8_10 > 17.7685 > 7.79177e-05 > 1 > 9_R_18_11_8_10 > 9_R_18_11_8_10 > ZINC03849870-1184 $$$$ ZINC03850064 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7617 -0.5452 0.0087 C 0 0 0 0 0 0 2.4572 0.1168 -0.0401 N 0 0 0 0 0 0 1.2727 -0.6654 0.0314 C 0 0 0 0 0 0 0.0744 -0.0283 -0.0152 C 0 0 0 0 0 0 -0.0391 1.4228 -0.1444 C 0 0 0 0 0 0 -1.1176 2.0067 -0.2047 O 0 0 0 0 0 0 1.1503 2.0500 -0.1981 N 0 0 0 0 0 0 1.1293 3.0521 -0.2849 H 0 0 0 0 0 0 2.3838 1.4809 -0.1525 C 0 0 0 0 0 0 3.3823 2.1946 -0.2142 O 0 0 0 0 0 0 -0.9213 -0.9973 0.0740 N 0 0 0 0 0 0 -0.2210 -2.1461 0.1553 C 0 0 0 0 0 0 1.1078 -2.0439 0.1392 N 0 0 0 0 0 0 -1.1223 -3.9502 0.2712 Br 0 0 0 0 0 0 -2.3655 -0.8308 0.0727 C 0 0 0 0 0 0 -2.9226 -0.7168 -1.3531 C 0 0 0 0 0 0 -4.4248 -0.5214 -1.3529 C 0 0 0 0 0 0 -5.2880 -1.6271 -1.4882 C 0 0 0 0 0 0 -6.6844 -1.4420 -1.4796 C 0 0 0 0 0 0 -7.2360 -0.1446 -1.3335 C 0 0 0 0 0 0 -6.3628 0.9527 -1.1968 C 0 0 0 0 0 0 -4.9668 0.7705 -1.2053 C 0 0 0 0 0 0 -8.5864 0.1276 -1.3137 O 0 0 0 0 0 0 -9.4904 -0.9582 -1.4543 C 0 0 0 0 0 0 4.3300 -0.3339 -0.8981 H 0 0 0 0 0 0 4.3398 -0.1853 0.8609 H 0 0 0 0 0 0 3.6785 -1.6282 0.1008 H 0 0 0 0 0 0 -2.8230 -1.6748 0.5900 H 0 0 0 0 0 0 -2.6203 0.0541 0.6568 H 0 0 0 0 0 0 -2.4605 0.1228 -1.8745 H 0 0 0 0 0 0 -2.6747 -1.6098 -1.9287 H 0 0 0 0 0 0 -4.8851 -2.6237 -1.5980 H 0 0 0 0 0 0 -7.3116 -2.3134 -1.5863 H 0 0 0 0 0 0 -6.7720 1.9459 -1.0834 H 0 0 0 0 0 0 -4.3156 1.6266 -1.0954 H 0 0 0 0 0 0 -10.5126 -0.5815 -1.4216 H 0 0 0 0 0 0 -9.3571 -1.4666 -2.4102 H 0 0 0 0 0 0 -9.3783 -1.6778 -0.6422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03850064 > -27.6712 > 9.0197e-05 > 1 > ZINC03850064-1185 $$$$ ZINC03850064 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7867 -0.5314 0.0226 C 0 0 0 0 0 0 2.4751 0.1239 -0.0321 N 0 0 0 0 0 0 1.2766 -0.6364 0.0177 C 0 0 0 0 0 0 0.0675 -0.0310 -0.0305 C 0 0 0 0 0 0 -0.0131 1.4558 -0.1481 C 0 0 0 0 0 0 -1.0824 2.0493 -0.2144 O 0 0 0 0 0 0 1.1853 2.0656 -0.1814 N 0 0 0 0 0 0 1.1730 3.0717 -0.2572 H 0 0 0 0 0 0 2.4104 1.4883 -0.1294 C 0 0 0 0 0 0 3.4159 2.1836 -0.1712 O 0 0 0 0 0 0 -0.9064 -0.9951 0.0375 N 0 0 0 0 0 0 -0.2673 -2.1772 0.1163 C 0 0 0 0 0 0 -1.1463 -3.9902 0.2093 Br 0 0 0 0 0 0 -2.3699 -0.8477 0.0317 C 0 0 0 0 0 0 -2.9380 -0.7426 -1.3910 C 0 0 0 0 0 0 -4.4379 -0.5406 -1.3727 C 0 0 0 0 0 0 -5.3089 -1.6416 -1.5009 C 0 0 0 0 0 0 -6.7043 -1.4492 -1.4746 C 0 0 0 0 0 0 -7.2469 -0.1496 -1.3176 C 0 0 0 0 0 0 -6.3667 0.9426 -1.1886 C 0 0 0 0 0 0 -4.9721 0.7539 -1.2154 C 0 0 0 0 0 0 -8.5947 0.1307 -1.2796 O 0 0 0 0 0 0 -9.5095 -0.9450 -1.4315 C 0 0 0 0 0 0 4.3684 -0.2994 -0.8722 H 0 0 0 0 0 0 4.3571 -0.1752 0.8832 H 0 0 0 0 0 0 3.7237 -1.6161 0.0990 H 0 0 0 0 0 0 -2.8167 -1.6924 0.5592 H 0 0 0 0 0 0 -2.6270 0.0410 0.6108 H 0 0 0 0 0 0 -2.4846 0.0937 -1.9252 H 0 0 0 0 0 0 -2.7057 -1.6405 -1.9655 H 0 0 0 0 0 0 -4.9175 -2.6414 -1.6205 H 0 0 0 0 0 0 -7.3398 -2.3156 -1.5768 H 0 0 0 0 0 0 -6.7722 1.9369 -1.0687 H 0 0 0 0 0 0 -4.3203 1.6099 -1.1131 H 0 0 0 0 0 0 -10.5281 -0.5592 -1.3904 H 0 0 0 0 0 0 -9.3844 -1.4422 -2.3943 H 0 0 0 0 0 0 -9.4019 -1.6762 -0.6293 H 0 0 0 0 0 0 1.0624 -1.9882 0.1085 N 0 3 0 0 0 0 1.7488 -2.7307 0.1587 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 2 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 29 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03850064 > -12.845 > 0.000100182 > 1 > ZINC03850064-1186 $$$$ ZINC03850703 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.3419 4.3681 2.7978 C 0 0 0 0 0 0 0.7330 3.9692 1.1365 S 0 0 0 0 0 0 0.9770 2.2397 0.8668 C 0 0 0 0 0 0 0.2445 1.6004 -0.1509 C 0 0 0 0 0 0 0.4203 0.2240 -0.3928 C 0 0 0 0 0 0 1.3386 -0.5239 0.3725 C 0 0 0 0 0 0 2.0644 0.1210 1.3977 C 0 0 0 0 0 0 1.8893 1.4967 1.6435 C 0 0 0 0 0 0 1.5031 -1.9581 0.0955 C 0 0 0 0 0 0 2.6508 -2.6583 -0.0528 C 0 0 0 0 0 0 2.6675 -4.1067 -0.2316 C 0 0 0 0 0 0 1.6835 -4.8417 -0.2455 O 0 0 0 0 0 0 3.9856 -4.5251 -0.3818 N 0 0 0 0 0 0 4.6737 -3.4468 -0.3165 C 0 0 0 0 0 0 6.0470 -3.3083 -0.4395 N 0 0 0 0 0 0 6.6262 -4.1191 -0.5882 H 0 0 0 0 0 0 6.6073 -2.0286 -0.4269 C 0 0 0 0 0 0 7.9350 -1.8194 -0.5500 C 0 0 0 0 0 0 8.6063 -0.4550 -0.5581 C 0 0 0 0 0 0 7.6250 0.6585 -0.9649 C 0 0 0 0 0 0 6.2766 0.5614 -0.2290 C 0 0 0 0 0 0 5.7443 -0.8473 -0.2555 C 0 0 0 0 0 0 4.4649 -1.0189 -0.1153 N 0 0 0 0 0 0 3.9662 -2.2793 -0.1150 N 0 0 0 0 0 0 2.4239 4.2503 2.8524 H 0 0 0 0 0 0 1.1005 5.4024 3.0432 H 0 0 0 0 0 0 0.8759 3.7213 3.5414 H 0 0 0 0 0 0 -0.4560 2.1672 -0.7466 H 0 0 0 0 0 0 -0.1492 -0.2543 -1.1768 H 0 0 0 0 0 0 2.7608 -0.4408 2.0029 H 0 0 0 0 0 0 2.4631 1.9656 2.4266 H 0 0 0 0 0 0 0.5808 -2.5238 0.0899 H 0 0 0 0 0 0 8.6058 -2.6623 -0.6416 H 0 0 0 0 0 0 9.4483 -0.4742 -1.2516 H 0 0 0 0 0 0 9.0185 -0.2651 0.4340 H 0 0 0 0 0 0 7.4419 0.5863 -2.0385 H 0 0 0 0 0 0 8.0754 1.6384 -0.8020 H 0 0 0 0 0 0 5.5577 1.2506 -0.6744 H 0 0 0 0 0 0 6.4022 0.8701 0.8089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 M END > ZINC03850703 > 30.9181 > 9.8197e-05 > 1 > ZINC03850703-1187 $$$$ ZINC03851211 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4425 3.0227 -1.5281 C 0 0 0 0 0 0 -4.1493 1.8008 -2.4034 C 0 0 0 0 0 0 -3.2499 0.8728 -1.7456 N 0 0 0 0 0 0 -2.6508 -0.2852 -2.2141 C 0 0 0 0 0 0 -2.8486 -0.7683 -3.4400 N 0 0 0 0 0 0 -2.0491 -1.9048 -3.4498 C 0 0 0 0 0 0 -1.4246 -2.0649 -2.2584 C 0 0 0 0 0 0 -1.8021 -1.0039 -1.4387 N 0 0 0 0 0 0 -1.3650 -0.7302 -0.0743 C 0 0 0 0 0 0 -0.0195 -0.0212 -0.0524 C 0 0 0 0 0 0 1.1083 -0.6571 0.5099 C 0 0 0 0 0 0 2.3558 -0.0031 0.5312 C 0 0 0 0 0 0 2.4818 1.2919 -0.0077 C 0 0 0 0 0 0 1.3610 1.9308 -0.5694 C 0 0 0 0 0 0 0.1146 1.2773 -0.5920 C 0 0 0 0 0 0 1.5365 3.7871 -1.3424 Br 0 0 0 0 0 0 -0.5289 -3.1887 -1.9905 C 0 0 0 0 0 0 0.0208 -3.3711 -0.9068 O 0 0 0 0 0 0 -0.3764 -4.0155 -3.0417 N 0 0 0 0 0 0 0.2357 -4.8027 -2.9124 H 0 0 0 0 0 0 -0.9642 -3.9106 -4.2624 C 0 0 0 0 0 0 -0.7222 -4.7533 -5.1244 O 0 0 0 0 0 0 -1.8139 -2.8580 -4.4768 N 0 0 0 0 0 0 -2.4775 -2.7009 -5.7716 C 0 0 0 0 0 0 -3.5311 3.5749 -1.2959 H 0 0 0 0 0 0 -5.1169 3.7077 -2.0433 H 0 0 0 0 0 0 -4.9195 2.7382 -0.5897 H 0 0 0 0 0 0 -3.7029 2.1115 -3.3495 H 0 0 0 0 0 0 -5.0749 1.2789 -2.6507 H 0 0 0 0 0 0 -3.0216 1.1256 -0.7980 H 0 0 0 0 0 0 -1.3211 -1.6664 0.4827 H 0 0 0 0 0 0 -2.1074 -0.1173 0.4361 H 0 0 0 0 0 0 1.0247 -1.6548 0.9196 H 0 0 0 0 0 0 3.2167 -0.4965 0.9589 H 0 0 0 0 0 0 3.4364 1.7971 0.0059 H 0 0 0 0 0 0 -0.7300 1.7828 -1.0355 H 0 0 0 0 0 0 -1.7390 -2.5575 -6.5612 H 0 0 0 0 0 0 -3.0626 -3.5895 -6.0119 H 0 0 0 0 0 0 -3.1539 -1.8462 -5.7916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03851211 > -43.4409 > 0.000114022 > 1 > ZINC03851211-1188 $$$$ ZINC03851211 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.5561 2.9786 -1.6209 C 0 0 0 0 0 0 -4.1289 1.7555 -2.4352 C 0 0 0 0 0 0 -3.2565 0.8859 -1.6603 N 0 0 0 0 0 0 -2.6612 -0.2267 -2.0941 C 0 0 0 0 0 0 -2.0328 -1.8793 -3.3975 C 0 0 0 0 0 0 -1.4286 -2.0325 -2.2006 C 0 0 0 0 0 0 -1.8088 -0.9971 -1.3846 N 0 0 0 0 0 0 -1.3607 -0.7142 -0.0085 C 0 0 0 0 0 0 -0.0022 -0.0362 -0.0213 C 0 0 0 0 0 0 1.1264 -0.6915 0.5163 C 0 0 0 0 0 0 2.3884 -0.0652 0.4925 C 0 0 0 0 0 0 2.5291 1.2184 -0.0699 C 0 0 0 0 0 0 1.4062 1.8764 -0.6043 C 0 0 0 0 0 0 0.1447 1.2537 -0.5764 C 0 0 0 0 0 0 1.5945 3.7078 -1.4294 Br 0 0 0 0 0 0 -0.5146 -3.1917 -1.9772 C 0 0 0 0 0 0 0.0321 -3.4028 -0.9011 O 0 0 0 0 0 0 -0.3640 -3.9830 -3.0546 N 0 0 0 0 0 0 0.2533 -4.7732 -2.9461 H 0 0 0 0 0 0 -0.9502 -3.8490 -4.2689 C 0 0 0 0 0 0 -0.7108 -4.6576 -5.1556 O 0 0 0 0 0 0 -1.8049 -2.7970 -4.4571 N 0 0 0 0 0 0 -2.4613 -2.6243 -5.7574 C 0 0 0 0 0 0 -3.6984 3.5797 -1.3148 H 0 0 0 0 0 0 -5.2086 3.6251 -2.2097 H 0 0 0 0 0 0 -5.1081 2.6946 -0.7237 H 0 0 0 0 0 0 -3.6131 2.0863 -3.3386 H 0 0 0 0 0 0 -5.0154 1.2019 -2.7502 H 0 0 0 0 0 0 -3.0973 1.2080 -0.7120 H 0 0 0 0 0 0 -1.3261 -1.6516 0.5492 H 0 0 0 0 0 0 -2.0898 -0.0816 0.4993 H 0 0 0 0 0 0 1.0350 -1.6780 0.9510 H 0 0 0 0 0 0 3.2505 -0.5682 0.9080 H 0 0 0 0 0 0 3.4955 1.7017 -0.0900 H 0 0 0 0 0 0 -0.7015 1.7823 -0.9877 H 0 0 0 0 0 0 -1.7182 -2.4658 -6.5418 H 0 0 0 0 0 0 -3.0302 -3.5183 -6.0223 H 0 0 0 0 0 0 -3.1507 -1.7815 -5.7819 H 0 0 0 0 0 0 -2.8053 -0.7510 -3.3254 N 0 3 0 0 0 0 -3.3825 -0.3553 -4.0550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 7 1 0 0 0 4 39 2 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03851211 > -23.5915 > 7.48382e-05 > 1 > ZINC03851211-1189 $$$$ ZINC03851960 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.6241 1.3066 -0.6870 C 0 0 0 0 0 0 -8.3739 2.1383 -0.2936 C 0 0 0 0 0 0 -8.6647 2.6924 1.1177 C 0 0 0 0 0 0 -8.2835 3.2778 -1.3314 C 0 0 0 0 0 0 -7.0827 1.2777 -0.2984 C 0 0 0 0 0 0 -5.7772 1.7696 0.0224 C 0 0 0 0 0 0 -4.6893 0.9652 -0.0006 N 0 0 0 0 0 0 -4.8717 -0.3367 -0.3402 C 0 0 0 0 0 0 -6.1587 -0.8252 -0.6572 C 0 0 0 0 0 0 -7.2503 -0.0279 -0.6366 N 0 0 0 0 0 0 -3.6751 -1.2507 -0.3724 C 0 0 0 0 0 0 -3.7920 -2.4380 -0.6744 O 0 0 0 0 0 0 -2.5209 -0.6471 -0.0485 N 0 0 0 0 0 0 -1.1942 -1.1430 0.0394 C 0 0 0 0 0 0 -0.8267 -2.4848 -0.2241 C 0 0 0 0 0 0 0.5172 -2.8851 -0.1107 C 0 0 0 0 0 0 1.4999 -1.9525 0.2652 C 0 0 0 0 0 0 1.1405 -0.6174 0.5284 C 0 0 0 0 0 0 -0.2099 -0.2015 0.4176 C 0 0 0 0 0 0 -0.6397 1.0886 0.6591 O 0 0 0 0 0 0 0.3238 2.0592 1.0411 C 0 0 0 0 0 0 -5.4589 3.4094 0.4639 Cl 0 0 0 0 0 0 -9.7910 0.4787 0.0037 H 0 0 0 0 0 0 -10.5306 1.9124 -0.6833 H 0 0 0 0 0 0 -9.5278 0.8830 -1.6878 H 0 0 0 0 0 0 -7.9004 3.3794 1.4734 H 0 0 0 0 0 0 -9.6070 3.2406 1.1415 H 0 0 0 0 0 0 -8.7401 1.8845 1.8467 H 0 0 0 0 0 0 -8.0902 2.8827 -2.3295 H 0 0 0 0 0 0 -9.2145 3.8434 -1.3804 H 0 0 0 0 0 0 -7.4984 3.9969 -1.1098 H 0 0 0 0 0 0 -6.3207 -1.8585 -0.9295 H 0 0 0 0 0 0 -2.6266 0.3358 0.1700 H 0 0 0 0 0 0 -1.5530 -3.2279 -0.5148 H 0 0 0 0 0 0 0.7916 -3.9104 -0.3130 H 0 0 0 0 0 0 2.5316 -2.2616 0.3519 H 0 0 0 0 0 0 1.9223 0.0689 0.8141 H 0 0 0 0 0 0 0.8121 1.7893 1.9785 H 0 0 0 0 0 0 1.0786 2.1987 0.2659 H 0 0 0 0 0 0 -0.1725 3.0177 1.1929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03851960 > 38.9195 > 8.03156e-05 > 1 > ZINC03851960-1190 $$$$ ZINC03852055 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -10.6026 7.7053 3.0317 C 0 0 0 0 0 0 -9.3664 6.7992 3.0165 C 0 0 0 0 0 0 -8.8632 6.5162 1.5940 C 0 0 0 0 0 0 -7.6257 5.6087 1.5791 C 0 0 0 0 0 0 -7.1227 5.3272 0.1492 C 0 0 0 0 0 0 -5.9286 4.4509 0.1393 N 0 0 0 0 0 0 -4.6848 4.9838 0.2157 C 0 0 0 0 0 0 -4.5263 6.1872 0.3953 O 0 0 0 0 0 0 -3.6280 3.9651 0.1219 C 0 0 0 0 0 0 -2.2762 4.1387 0.0306 C 0 0 0 0 0 0 -1.2156 3.1057 0.0103 C 0 0 0 0 0 0 -1.2344 1.6934 0.0527 C 0 0 0 0 0 0 -0.0058 0.9943 0.0265 C 0 0 0 0 0 0 1.2233 1.6917 -0.0391 C 0 0 0 0 0 0 1.2400 3.1016 -0.0798 C 0 0 0 0 0 0 0.0028 3.7658 -0.0520 C 0 0 0 0 0 0 -0.2362 5.1318 -0.0901 N 0 0 0 0 0 0 -1.5424 5.4152 -0.0924 C 0 0 0 0 0 0 -1.9456 6.5570 -0.2685 O 0 0 0 0 0 0 -4.4475 2.4119 0.1562 S 0 0 0 0 0 0 -6.0298 3.0976 0.1060 C 0 0 0 0 0 0 -7.3942 2.1358 0.0492 S 0 0 0 0 0 0 -11.4319 7.2517 2.4879 H 0 0 0 0 0 0 -10.9373 7.8896 4.0529 H 0 0 0 0 0 0 -10.3896 8.6717 2.5735 H 0 0 0 0 0 0 -9.6043 5.8590 3.5160 H 0 0 0 0 0 0 -8.5720 7.2660 3.6006 H 0 0 0 0 0 0 -8.6272 7.4591 1.0981 H 0 0 0 0 0 0 -9.6610 6.0522 1.0121 H 0 0 0 0 0 0 -7.8643 4.6700 2.0811 H 0 0 0 0 0 0 -6.8296 6.0774 2.1601 H 0 0 0 0 0 0 -6.8941 6.2750 -0.3427 H 0 0 0 0 0 0 -7.9280 4.9100 -0.4566 H 0 0 0 0 0 0 -2.1469 1.1244 0.1054 H 0 0 0 0 0 0 -0.0052 -0.0861 0.0580 H 0 0 0 0 0 0 2.1536 1.1421 -0.0584 H 0 0 0 0 0 0 2.1727 3.6446 -0.1311 H 0 0 0 0 0 0 0.4857 5.8267 -0.1911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03852055 > 17.698 > 0.000104941 > 1 > ZINC03852055-1191 $$$$ ZINC03852057 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.0993 -0.0548 3.1778 C 0 0 0 0 0 0 -4.7313 0.6347 3.1255 C 0 0 0 0 0 0 -4.2772 0.9302 1.6891 C 0 0 0 0 0 0 -2.9073 1.6201 1.6372 C 0 0 0 0 0 0 -2.4543 1.9159 0.1936 C 0 0 0 0 0 0 -1.1329 2.5837 0.1487 N 0 0 0 0 0 0 -1.0455 3.9349 0.2014 C 0 0 0 0 0 0 -2.0421 4.6274 0.3804 O 0 0 0 0 0 0 0.3283 4.4241 0.0802 C 0 0 0 0 0 0 0.7562 5.7200 -0.0145 C 0 0 0 0 0 0 0.0593 7.0316 -0.1206 C 0 0 0 0 0 0 -1.2873 7.4332 -0.2836 C 0 0 0 0 0 0 -1.5937 8.8113 -0.3549 C 0 0 0 0 0 0 -0.5731 9.7861 -0.2845 C 0 0 0 0 0 0 0.7733 9.3908 -0.1580 C 0 0 0 0 0 0 1.0430 8.0141 -0.0867 C 0 0 0 0 0 0 2.2855 7.4035 -0.0169 N 0 0 0 0 0 0 2.1866 6.0731 -0.0109 C 0 0 0 0 0 0 3.1732 5.3426 0.0001 O 0 0 0 0 0 0 1.3522 2.9849 0.1124 S 0 0 0 0 0 0 0.0280 1.8807 0.1052 C 0 0 0 0 0 0 0.2631 0.2271 0.0697 S 0 0 0 0 0 0 -6.8724 0.5658 2.7236 H 0 0 0 0 0 0 -6.0815 -1.0087 2.6498 H 0 0 0 0 0 0 -6.3961 -0.2523 4.2082 H 0 0 0 0 0 0 -3.9925 0.0040 3.6220 H 0 0 0 0 0 0 -4.7756 1.5639 3.6953 H 0 0 0 0 0 0 -5.0196 1.5592 1.1956 H 0 0 0 0 0 0 -4.2360 -0.0016 1.1228 H 0 0 0 0 0 0 -2.1701 0.9892 2.1359 H 0 0 0 0 0 0 -2.9522 2.5512 2.2046 H 0 0 0 0 0 0 -3.2050 2.5392 -0.2966 H 0 0 0 0 0 0 -2.4574 0.9981 -0.3957 H 0 0 0 0 0 0 -2.1057 6.7451 -0.3827 H 0 0 0 0 0 0 -2.6223 9.1212 -0.4737 H 0 0 0 0 0 0 -0.8247 10.8353 -0.3444 H 0 0 0 0 0 0 1.5653 10.1249 -0.1274 H 0 0 0 0 0 0 3.1587 7.9053 -0.0146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03852057 > 16.7334 > 6.88367e-05 > 1 > ZINC03852057-1192 $$$$ ZINC03852690 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3884 0.6184 0.4148 C 0 0 0 0 0 0 1.2524 1.6301 0.4772 C 0 0 0 0 0 0 1.5013 2.7942 0.7763 O 0 0 0 0 0 0 0.0258 1.1514 0.2062 N 0 0 0 0 0 0 -1.2218 1.8361 0.1812 C 0 0 0 0 0 0 -1.3418 3.2473 0.0460 C 0 0 0 0 0 0 -2.6091 3.8711 0.0107 C 0 0 0 0 0 0 -3.7685 3.0741 0.1039 C 0 0 0 0 0 0 -3.6393 1.6932 0.2232 C 0 0 0 0 0 0 -2.3929 1.0474 0.2605 C 0 0 0 0 0 0 -5.1843 0.9188 0.3094 S 0 0 0 0 0 0 -6.0714 2.5176 0.1784 C 0 0 0 0 0 0 -7.3341 2.8190 0.1620 N 0 0 0 0 0 0 -8.3148 1.8383 0.2532 C 0 0 0 0 0 0 -8.1582 0.6192 0.3501 O 0 0 0 0 0 0 -9.7129 2.3383 0.2290 C 0 0 0 0 0 0 -10.8942 1.6427 0.3004 C 0 0 0 0 0 0 -12.0498 2.4780 0.2460 C 0 0 0 0 0 0 -11.7397 3.8080 0.1331 C 0 0 0 0 0 0 -10.0151 4.0611 0.0915 S 0 0 0 0 0 0 -5.0583 3.4876 0.0862 N 0 0 0 0 0 0 -5.3707 4.9124 -0.0282 C 0 0 0 0 0 0 2.4465 0.1654 -0.5748 H 0 0 0 0 0 0 3.3418 1.1068 0.6197 H 0 0 0 0 0 0 2.2442 -0.1667 1.1569 H 0 0 0 0 0 0 -0.0174 0.1578 0.0458 H 0 0 0 0 0 0 -0.4694 3.8781 -0.0402 H 0 0 0 0 0 0 -2.6724 4.9442 -0.0898 H 0 0 0 0 0 0 -2.3491 -0.0273 0.3547 H 0 0 0 0 0 0 -10.9611 0.5681 0.3894 H 0 0 0 0 0 0 -13.0523 2.0770 0.2911 H 0 0 0 0 0 0 -12.4095 4.6535 0.0721 H 0 0 0 0 0 0 -5.0041 5.3019 -0.9780 H 0 0 0 0 0 0 -6.4390 5.1254 0.0206 H 0 0 0 0 0 0 -4.8950 5.4689 0.7794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03852690 > 16.3484 > 7.96089e-05 > 1 > ZINC03852690-1193 $$$$ ZINC03852751 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.7587 1.4045 -3.7067 C 0 0 0 0 0 0 5.6469 0.0461 -3.0407 C 0 0 0 0 0 0 6.7236 -0.7714 -2.9579 C 0 0 0 0 0 0 8.1013 -0.4661 -3.5152 C 0 0 0 0 0 0 8.8881 -1.7382 -3.1457 C 0 0 2 0 0 0 9.9711 -1.6121 -3.1771 H 0 0 0 0 0 0 8.3711 -2.9272 -3.9823 C 0 0 0 0 0 0 6.9807 -3.2041 -3.3681 C 0 0 0 0 0 0 6.8729 -2.1253 -2.2756 C 0 0 1 0 0 0 6.1616 -2.3381 -1.4795 H 0 0 0 0 0 0 8.3118 -2.0659 -1.7722 C 0 0 0 0 0 0 4.3568 -0.2157 -2.5943 N 0 0 0 0 0 0 3.9313 -1.5096 -2.3360 N 0 0 2 0 0 0 3.2450 -1.7856 -0.7844 S 0 0 0 0 0 0 4.1799 -1.2371 0.2082 O 0 0 0 0 0 0 2.8452 -3.1983 -0.7468 O 0 0 0 0 0 0 1.7700 -0.7689 -0.8142 C 0 0 0 0 0 0 0.6578 -1.1884 -1.5703 C 0 0 0 0 0 0 -0.5025 -0.3878 -1.6067 C 0 0 0 0 0 0 -0.5445 0.8247 -0.8891 C 0 0 0 0 0 0 0.5707 1.2401 -0.1337 C 0 0 0 0 0 0 1.7330 0.4425 -0.0945 C 0 0 0 0 0 0 -2.2043 1.9709 -0.9463 Br 0 0 0 0 0 0 6.4960 2.0178 -3.1874 H 0 0 0 0 0 0 6.0811 1.2913 -4.7423 H 0 0 0 0 0 0 4.8147 1.9504 -3.7105 H 0 0 0 0 0 0 8.0763 -0.2838 -4.5900 H 0 0 0 0 0 0 8.5157 0.4131 -3.0203 H 0 0 0 0 0 0 8.3173 -2.6903 -5.0457 H 0 0 0 0 0 0 9.0209 -3.7961 -3.8673 H 0 0 0 0 0 0 6.1801 -3.1275 -4.1053 H 0 0 0 0 0 0 6.9437 -4.2044 -2.9341 H 0 0 0 0 0 0 8.6690 -3.0131 -1.3637 H 0 0 0 0 0 0 8.4760 -1.2775 -1.0347 H 0 0 0 0 0 0 3.6867 0.5376 -2.6600 H 0 0 0 0 0 0 4.6838 -2.1820 -2.4866 H 0 0 0 0 0 0 0.7041 -2.1218 -2.1131 H 0 0 0 0 0 0 -1.3618 -0.7009 -2.1818 H 0 0 0 0 0 0 0.5300 2.1695 0.4158 H 0 0 0 0 0 0 2.5928 0.7506 0.4835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03852751 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 50.38 > 0.000130221 > 1 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 13_R_14_12_36 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 13_R_14_12_36 > ZINC03852751-1194 $$$$ ZINC03852790 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.5590 1.0961 1.0884 C 0 0 0 0 0 0 5.6173 0.5901 -0.2674 N 0 0 0 0 0 0 4.5317 0.5429 -1.1443 C 0 0 0 0 0 0 4.6704 0.0285 -2.3971 C 0 0 0 0 0 0 5.9341 -0.5087 -2.8796 C 0 0 0 0 0 0 6.0803 -0.9683 -4.0131 O 0 0 0 0 0 0 6.9952 -0.4424 -1.9552 N 0 0 0 0 0 0 6.8892 0.1178 -0.6707 C 0 0 0 0 0 0 7.8693 0.2014 0.0747 O 0 0 0 0 0 0 8.2987 -0.9302 -2.3595 C 0 0 0 0 0 0 3.3137 1.1009 -0.7127 N 0 0 0 0 0 0 2.0640 0.7654 -1.0745 C 0 0 0 0 0 0 1.7944 -0.1314 -1.8705 O 0 0 0 0 0 0 1.0884 1.6123 -0.4061 C 0 0 0 0 0 0 -0.1678 1.2155 -0.1034 C 0 0 0 0 0 0 -0.7747 -0.1205 -0.2732 C 0 0 0 0 0 0 -0.1890 -1.2648 0.3200 C 0 0 0 0 0 0 -0.7727 -2.5347 0.1521 C 0 0 0 0 0 0 -1.9538 -2.6762 -0.5997 C 0 0 0 0 0 0 -2.5540 -1.5414 -1.1768 C 0 0 0 0 0 0 -1.9723 -0.2687 -1.0127 C 0 0 0 0 0 0 -2.7465 1.0993 -1.7336 Cl 0 0 0 0 0 0 0.9301 -1.1474 1.0770 F 0 0 0 0 0 0 6.0386 0.3667 1.7454 H 0 0 0 0 0 0 6.0884 2.0503 1.0982 H 0 0 0 0 0 0 4.5250 1.2128 1.4044 H 0 0 0 0 0 0 3.8480 0.0129 -3.0956 H 0 0 0 0 0 0 8.7477 -1.4585 -1.5165 H 0 0 0 0 0 0 8.2038 -1.6301 -3.1902 H 0 0 0 0 0 0 8.8884 -0.0578 -2.6433 H 0 0 0 0 0 0 3.3896 1.7801 0.0255 H 0 0 0 0 0 0 1.3626 2.6281 -0.1620 H 0 0 0 0 0 0 -0.8200 1.9454 0.3523 H 0 0 0 0 0 0 -0.3095 -3.3982 0.6062 H 0 0 0 0 0 0 -2.4000 -3.6515 -0.7298 H 0 0 0 0 0 0 -3.4635 -1.6442 -1.7509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC03852790 > 8.88184 > 7.79547e-05 > 1 > ZINC03852790-1195 $$$$ ZINC03852794 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.7534 1.4040 -3.7079 C 0 0 0 0 0 0 5.6425 0.0459 -3.0411 C 0 0 0 0 0 0 6.7193 -0.7716 -2.9593 C 0 0 0 0 0 0 8.0964 -0.4666 -3.5186 C 0 0 0 0 0 0 8.8836 -1.7385 -3.1491 C 0 0 2 0 0 0 9.9666 -1.6125 -3.1820 H 0 0 0 0 0 0 8.3655 -2.9282 -3.9842 C 0 0 0 0 0 0 6.9759 -3.2045 -3.3680 C 0 0 0 0 0 0 6.8696 -2.1249 -2.2762 C 0 0 1 0 0 0 6.1592 -2.3370 -1.4790 H 0 0 0 0 0 0 8.3091 -2.0651 -1.7747 C 0 0 0 0 0 0 4.3531 -0.2158 -2.5928 N 0 0 0 0 0 0 3.9279 -1.5096 -2.3336 N 0 0 2 0 0 0 3.2392 -1.7837 -0.7829 S 0 0 0 0 0 0 4.1743 -1.2369 0.2105 O 0 0 0 0 0 0 2.8368 -3.1958 -0.7453 O 0 0 0 0 0 0 1.7664 -0.7641 -0.8151 C 0 0 0 0 0 0 0.6561 -1.1793 -1.5761 C 0 0 0 0 0 0 -0.5021 -0.3759 -1.6154 C 0 0 0 0 0 0 -0.5441 0.8357 -0.8957 C 0 0 0 0 0 0 0.5697 1.2467 -0.1352 C 0 0 0 0 0 0 1.7297 0.4460 -0.0933 C 0 0 0 0 0 0 -1.9594 1.8180 -0.9475 Cl 0 0 0 0 0 0 6.4913 2.0176 -3.1898 H 0 0 0 0 0 0 6.0744 1.2903 -4.7439 H 0 0 0 0 0 0 4.8093 1.9497 -3.7108 H 0 0 0 0 0 0 8.0700 -0.2851 -4.5935 H 0 0 0 0 0 0 8.5113 0.4129 -3.0249 H 0 0 0 0 0 0 8.3102 -2.6920 -5.0477 H 0 0 0 0 0 0 9.0154 -3.7969 -3.8694 H 0 0 0 0 0 0 6.1743 -3.1285 -4.1042 H 0 0 0 0 0 0 6.9395 -4.2045 -2.9331 H 0 0 0 0 0 0 8.6668 -3.0121 -1.3659 H 0 0 0 0 0 0 8.4742 -1.2761 -1.0380 H 0 0 0 0 0 0 3.6828 0.5376 -2.6560 H 0 0 0 0 0 0 4.6808 -2.1819 -2.4823 H 0 0 0 0 0 0 0.7023 -2.1116 -2.1206 H 0 0 0 0 0 0 -1.3590 -0.6876 -2.1951 H 0 0 0 0 0 0 0.5313 2.1748 0.4168 H 0 0 0 0 0 0 2.5881 0.7509 0.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03852794 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 50.3339 > 6.79987e-05 > 1 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 13_R_14_12_36 > 5_R_4_11_7_6 > 9_S_3_11_8_10 > 13_R_14_12_36 > ZINC03852794-1196 $$$$ ZINC03852835 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5942 3.1086 -1.9673 C 0 0 0 0 0 0 -1.1347 3.8726 -0.8542 C 0 0 0 0 0 0 0.2309 3.8728 -0.7262 C 0 0 0 0 0 0 0.9813 2.9152 -1.9838 S 0 0 0 0 0 0 -0.5715 2.5332 -2.6747 C 0 0 0 0 0 0 0.9750 4.5510 0.2978 C 0 0 0 0 0 0 2.1526 4.3220 0.9199 C 0 0 0 0 0 0 2.9716 3.1370 0.7364 C 0 0 0 0 0 0 2.5415 1.9899 0.6371 O 0 0 0 0 0 0 4.2726 3.4699 0.7307 N 0 0 0 0 0 0 5.3778 2.6812 0.6165 C 0 0 0 0 0 0 6.6640 3.1259 0.3595 C 0 0 0 0 0 0 7.6440 2.0687 0.3731 C 0 0 0 0 0 0 7.0812 0.8379 0.5908 C 0 0 0 0 0 0 5.3634 0.9373 0.8041 S 0 0 0 0 0 0 7.8088 -0.4640 0.6708 C 0 0 0 0 0 0 9.2527 -0.3476 0.1544 C 0 0 0 0 0 0 9.9175 0.9552 0.6362 C 0 0 0 0 0 0 9.1370 2.2068 0.1842 C 0 0 0 0 0 0 6.9711 4.5759 0.1326 C 0 0 0 0 0 0 6.3816 5.4884 0.7038 O 0 0 0 0 0 0 7.8631 4.8354 -0.8149 N 0 0 0 0 0 0 -2.6439 3.0067 -2.2022 H 0 0 0 0 0 0 -1.8152 4.3864 -0.1911 H 0 0 0 0 0 0 -0.6279 1.9018 -3.5490 H 0 0 0 0 0 0 0.4931 5.4673 0.6044 H 0 0 0 0 0 0 2.4919 5.0607 1.6310 H 0 0 0 0 0 0 4.4688 4.4601 0.7900 H 0 0 0 0 0 0 7.8215 -0.7918 1.7109 H 0 0 0 0 0 0 7.2709 -1.2325 0.1142 H 0 0 0 0 0 0 9.8330 -1.2198 0.4574 H 0 0 0 0 0 0 9.2414 -0.3489 -0.9364 H 0 0 0 0 0 0 9.9579 0.9377 1.7264 H 0 0 0 0 0 0 10.9509 1.0113 0.2927 H 0 0 0 0 0 0 9.5165 3.0749 0.7247 H 0 0 0 0 0 0 9.3522 2.3808 -0.8700 H 0 0 0 0 0 0 8.2674 4.0742 -1.3336 H 0 0 0 0 0 0 8.0616 5.7986 -1.0307 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 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 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 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 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 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 M END > ZINC03852835 > -2.3025 > 0.000135942 > 1 > ZINC03852835-1197 $$$$ ZINC03852847 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.2584 -2.8070 -4.1000 C 0 0 0 0 0 0 1.2008 -1.8682 -3.6015 C 0 0 0 0 0 0 -0.1685 -1.9950 -3.7025 C 0 0 0 0 0 0 -0.9965 -0.6398 -2.9663 S 0 0 0 0 0 0 0.5633 0.0539 -2.5624 C 0 0 0 0 0 0 1.5964 -0.7015 -2.9402 N 0 0 0 0 0 0 0.6732 1.2783 -1.8599 N 0 0 0 0 0 0 1.7598 2.0385 -1.6472 C 0 0 0 0 0 0 2.8656 1.8227 -2.1353 O 0 0 0 0 0 0 1.4191 3.1865 -0.8191 C 0 0 0 0 0 0 2.2874 3.8846 -0.0516 C 0 0 0 0 0 0 3.7187 3.6528 0.2462 C 0 0 0 0 0 0 4.2257 2.3541 0.4854 C 0 0 0 0 0 0 5.5900 2.1506 0.7678 C 0 0 0 0 0 0 6.4687 3.2475 0.8195 C 0 0 0 0 0 0 5.9775 4.5454 0.5878 C 0 0 0 0 0 0 4.6131 4.7509 0.3028 C 0 0 0 0 0 0 4.0634 6.3674 0.0250 Cl 0 0 0 0 0 0 -0.9654 -3.0618 -4.3119 C 0 0 0 0 0 0 -0.4460 -4.0472 -4.8311 O 0 0 0 0 0 0 -2.4870 -2.9586 -4.3068 C 0 0 0 0 0 0 2.1853 -2.9443 -5.1789 H 0 0 0 0 0 0 3.2609 -2.4361 -3.8842 H 0 0 0 0 0 0 2.1639 -3.7886 -3.6356 H 0 0 0 0 0 0 -0.1843 1.6200 -1.4637 H 0 0 0 0 0 0 0.3998 3.5427 -0.8346 H 0 0 0 0 0 0 1.8723 4.7375 0.4650 H 0 0 0 0 0 0 3.5695 1.4974 0.4503 H 0 0 0 0 0 0 5.9606 1.1500 0.9385 H 0 0 0 0 0 0 7.5167 3.0938 1.0320 H 0 0 0 0 0 0 6.6491 5.3902 0.6239 H 0 0 0 0 0 0 -2.8626 -2.9248 -3.2847 H 0 0 0 0 0 0 -2.8089 -2.0615 -4.8347 H 0 0 0 0 0 0 -2.9229 -3.8248 -4.8045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03852847 > -5.30737 > 0.000105245 > 1 > ZINC03852847-1198 $$$$ ZINC03852868 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.8495 -1.0452 6.3573 C 0 0 0 0 0 0 8.8856 -1.7938 5.0208 C 0 0 0 0 0 0 7.8320 -2.8872 4.9594 C 0 0 0 0 0 0 6.7995 -2.9615 4.0980 C 0 0 0 0 0 0 5.8604 -4.0484 4.0928 C 0 0 0 0 0 0 4.4871 -3.9758 4.0826 C 0 0 0 0 0 0 3.8597 -5.2573 4.0989 C 0 0 0 0 0 0 4.7730 -6.2753 4.1347 C 0 0 0 0 0 0 6.4164 -5.7056 4.1579 S 0 0 0 0 0 0 4.4772 -7.9661 4.1642 Cl 0 0 0 0 0 0 6.6127 -1.9815 3.1310 N 0 0 0 0 0 0 5.8566 -2.1795 1.9784 N 0 0 0 0 0 0 5.9307 -1.3238 0.9537 C 0 0 0 0 0 0 6.6145 -0.3012 0.9967 O 0 0 0 0 0 0 5.0680 -1.6469 -0.2306 C 0 0 0 0 0 0 4.8282 -2.9970 -0.6163 C 0 0 0 0 0 0 4.0246 -3.2987 -1.7402 C 0 0 0 0 0 0 3.4826 -2.2260 -2.4643 C 0 0 0 0 0 0 3.7228 -0.9164 -2.1058 C 0 0 0 0 0 0 4.5168 -0.5893 -0.9959 C 0 0 0 0 0 0 3.0911 -0.0850 -2.9722 O 0 0 0 0 0 0 2.4438 -0.9172 -3.9003 C 0 0 0 0 0 0 2.6928 -2.2591 -3.5669 O 0 0 0 0 0 0 7.8870 -0.5549 6.5079 H 0 0 0 0 0 0 9.0157 -1.7219 7.1962 H 0 0 0 0 0 0 9.6221 -0.2767 6.3940 H 0 0 0 0 0 0 9.8627 -2.2596 4.8877 H 0 0 0 0 0 0 8.7755 -1.0828 4.2027 H 0 0 0 0 0 0 7.9492 -3.6715 5.6947 H 0 0 0 0 0 0 3.9222 -3.0546 4.0702 H 0 0 0 0 0 0 2.7875 -5.3874 4.0908 H 0 0 0 0 0 0 7.2438 -1.1872 3.0861 H 0 0 0 0 0 0 5.2826 -3.0081 1.9599 H 0 0 0 0 0 0 5.2691 -3.8133 -0.0625 H 0 0 0 0 0 0 3.8372 -4.3188 -2.0416 H 0 0 0 0 0 0 4.7001 0.4435 -0.7350 H 0 0 0 0 0 0 2.8245 -0.7124 -4.9017 H 0 0 0 0 0 0 1.3703 -0.7265 -3.8766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03852868 > 14.0968 > 0.000106417 > 1 > ZINC03852868-1199 $$$$ ZINC03852974 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.7374 5.3785 -4.5543 C 0 0 0 0 0 0 -5.1539 6.3531 -3.4519 C 0 0 0 0 0 0 -5.1092 5.6606 -2.2151 O 0 0 0 0 0 0 -5.3941 6.3578 -1.0586 C 0 0 0 0 0 0 -5.8156 7.7107 -1.0302 C 0 0 0 0 0 0 -6.0909 8.3480 0.1957 C 0 0 0 0 0 0 -5.9494 7.6457 1.4068 C 0 0 0 0 0 0 -5.5321 6.3025 1.3928 C 0 0 0 0 0 0 -5.2580 5.6618 0.1650 C 0 0 0 0 0 0 -4.8323 4.3077 0.1496 N 0 0 0 0 0 0 -3.5288 3.9703 0.0861 C 0 0 0 0 0 0 -2.5792 4.7386 0.2334 O 0 0 0 0 0 0 -3.5496 2.5279 -0.0542 C 0 0 0 0 0 0 -2.5175 1.6666 -0.1802 C 0 0 0 0 0 0 -1.0950 1.9725 -0.3688 C 0 0 0 0 0 0 -0.0932 1.1357 0.2036 C 0 0 0 0 0 0 1.0877 1.7260 -0.1505 C 0 0 0 0 0 0 0.7541 2.8350 -0.8931 N 0 0 0 0 0 0 1.4053 3.4975 -1.2941 H 0 0 0 0 0 0 -0.5745 2.9868 -1.0363 N 0 0 0 0 0 0 2.5015 1.3552 0.1425 C 0 0 0 0 0 0 -4.8750 2.1683 -0.0006 N 0 0 0 0 0 0 -5.6760 3.2417 0.0872 C 0 0 0 0 0 0 -7.3396 3.1739 0.1244 S 0 0 0 0 0 0 -4.7528 5.8623 -5.5308 H 0 0 0 0 0 0 -3.7284 5.0036 -4.3801 H 0 0 0 0 0 0 -5.4111 4.5223 -4.5916 H 0 0 0 0 0 0 -6.1626 6.7206 -3.6463 H 0 0 0 0 0 0 -4.4726 7.2053 -3.4378 H 0 0 0 0 0 0 -5.9380 8.2821 -1.9367 H 0 0 0 0 0 0 -6.4122 9.3794 0.2058 H 0 0 0 0 0 0 -6.1607 8.1359 2.3461 H 0 0 0 0 0 0 -5.4237 5.7653 2.3235 H 0 0 0 0 0 0 -2.7512 0.6161 -0.2536 H 0 0 0 0 0 0 -0.2242 0.2431 0.7967 H 0 0 0 0 0 0 3.0574 1.1825 -0.7793 H 0 0 0 0 0 0 3.0027 2.1463 0.7007 H 0 0 0 0 0 0 2.5493 0.4436 0.7383 H 0 0 0 0 0 0 -5.2184 1.2253 -0.0847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 M END > ZINC03852974 > 14.3826 > 0.000122156 > 1 > ZINC03852974-1200 $$$$ ZINC03853186 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.2416 3.2636 2.3256 C 0 0 0 0 0 0 2.7158 2.7730 1.0172 C 0 0 0 0 0 0 3.3717 2.5426 -0.1631 C 0 0 0 0 0 0 2.4172 2.0598 -1.1250 C 0 0 0 0 0 0 2.4631 1.6243 -2.4711 C 0 0 0 0 0 0 1.2976 1.1968 -3.1407 C 0 0 0 0 0 0 0.0566 1.1923 -2.4748 C 0 0 0 0 0 0 -0.0196 1.6122 -1.1337 C 0 0 0 0 0 0 1.1482 2.0356 -0.4744 C 0 0 0 0 0 0 1.3762 2.4764 0.8173 N 0 0 0 0 0 0 0.6705 2.5797 1.5295 H 0 0 0 0 0 0 4.8170 2.7092 -0.3687 C 0 0 0 0 0 0 5.4517 3.4685 -1.2876 C 0 0 0 0 0 0 4.8433 4.4125 -2.2388 C 0 0 0 0 0 0 3.6449 4.6753 -2.3346 O 0 0 0 0 0 0 5.7661 4.9979 -3.0272 N 0 0 0 0 0 0 7.0249 4.6482 -2.7757 C 0 0 0 0 0 0 8.0016 5.0786 -3.3883 O 0 0 0 0 0 0 7.2007 3.5027 -1.4903 S 0 0 0 0 0 0 5.4210 6.0314 -4.0104 C 0 0 0 0 0 0 5.4206 7.4224 -3.3705 C 0 0 0 0 0 0 5.7232 7.6063 -2.1892 O 0 0 0 0 0 0 5.0652 8.3761 -4.2363 O 0 0 0 0 0 0 5.0134 9.7202 -3.7927 C 0 0 0 0 0 0 3.8825 4.1339 2.1809 H 0 0 0 0 0 0 2.4347 3.5542 2.9985 H 0 0 0 0 0 0 3.8314 2.4908 2.8188 H 0 0 0 0 0 0 3.4063 1.6312 -2.9929 H 0 0 0 0 0 0 1.3552 0.8765 -4.1716 H 0 0 0 0 0 0 -0.8344 0.8670 -2.9936 H 0 0 0 0 0 0 -0.9677 1.6073 -0.6187 H 0 0 0 0 0 0 5.4283 2.0817 0.2623 H 0 0 0 0 0 0 6.1315 6.0221 -4.8376 H 0 0 0 0 0 0 4.4360 5.8362 -4.4357 H 0 0 0 0 0 0 4.2941 9.8335 -2.9804 H 0 0 0 0 0 0 5.9912 10.0509 -3.4400 H 0 0 0 0 0 0 4.7082 10.3710 -4.6119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03853186 > -22.2682 > 8.59521e-05 > 1 > ZINC03853186-1201 $$$$ ZINC03853224 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 8.5299 5.1364 -1.0948 C 0 0 0 0 0 0 7.9977 6.3372 -0.3929 C 0 0 0 0 0 0 8.5621 7.3107 0.3816 C 0 0 0 0 0 0 7.5008 8.1758 0.7671 C 0 0 0 0 0 0 6.3629 7.6687 0.2050 C 0 0 0 0 0 0 6.6606 6.5534 -0.5170 O 0 0 0 0 0 0 5.0000 8.0988 0.2392 C 0 0 0 0 0 0 3.8211 7.4262 0.2630 C 0 0 0 0 0 0 2.5756 8.1806 0.1305 C 0 0 0 0 0 0 2.5027 9.4089 0.0977 O 0 0 0 0 0 0 1.4544 7.4690 0.0006 N 0 0 0 0 0 0 1.3142 6.1257 0.0022 C 0 0 0 0 0 0 -0.2223 5.5285 -0.2754 S 0 0 0 0 0 0 2.4641 5.4062 0.2428 N 0 0 0 0 0 0 3.6996 5.9654 0.4372 C 0 0 0 0 0 0 4.6517 5.2592 0.7789 O 0 0 0 0 0 0 2.3930 3.9762 0.3205 C 0 0 0 0 0 0 2.6246 3.1909 -0.8304 C 0 0 0 0 0 0 2.5588 1.7881 -0.7472 C 0 0 0 0 0 0 2.2665 1.1622 0.4802 C 0 0 0 0 0 0 2.0379 1.9372 1.6445 C 0 0 0 0 0 0 2.1062 3.3415 1.5512 C 0 0 0 0 0 0 1.7486 1.4092 2.8840 O 0 0 0 0 0 0 1.6660 -0.0028 3.0077 C 0 0 0 0 0 0 8.4761 5.2659 -2.1755 H 0 0 0 0 0 0 9.5699 4.9543 -0.8246 H 0 0 0 0 0 0 7.9516 4.2507 -0.8304 H 0 0 0 0 0 0 9.6073 7.3874 0.6437 H 0 0 0 0 0 0 7.5617 9.0578 1.3876 H 0 0 0 0 0 0 4.9372 9.1721 0.1270 H 0 0 0 0 0 0 0.6082 8.0003 -0.1343 H 0 0 0 0 0 0 2.8512 3.6591 -1.7773 H 0 0 0 0 0 0 2.7337 1.1888 -1.6285 H 0 0 0 0 0 0 2.2251 0.0841 0.5020 H 0 0 0 0 0 0 1.9342 3.9320 2.4387 H 0 0 0 0 0 0 0.8765 -0.4127 2.3764 H 0 0 0 0 0 0 2.6143 -0.4808 2.7587 H 0 0 0 0 0 0 1.4288 -0.2599 4.0400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03853224 > -9.12347 > 0.000122358 > 1 > ZINC03853224-1202 $$$$ ZINC03853392 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.0129 5.1334 -9.1710 C 0 0 0 0 0 0 3.5927 4.9166 -7.8144 C 0 0 0 0 0 0 3.0063 4.6594 -6.6059 C 0 0 0 0 0 0 4.0490 4.5511 -5.6399 C 0 0 0 0 0 0 5.2527 4.7309 -6.2616 C 0 0 0 0 0 0 4.9557 4.9555 -7.5911 N 0 0 0 0 0 0 5.6456 5.1286 -8.3090 H 0 0 0 0 0 0 6.6580 4.7172 -5.7574 C 0 0 0 0 0 0 3.9072 4.2677 -4.2023 C 0 0 0 0 0 0 2.9976 4.7049 -3.2907 C 0 0 0 0 0 0 1.9851 5.7357 -3.5527 C 0 0 0 0 0 0 1.8766 6.4077 -4.5747 O 0 0 0 0 0 0 1.1100 5.9721 -2.5739 N 0 0 0 0 0 0 1.0598 5.4284 -1.3397 C 0 0 0 0 0 0 -0.1955 5.9351 -0.3582 S 0 0 0 0 0 0 2.0672 4.5371 -1.0409 N 0 0 0 0 0 0 3.0337 4.1442 -1.9278 C 0 0 0 0 0 0 3.9079 3.3362 -1.5927 O 0 0 0 0 0 0 2.0255 3.8074 0.2568 C 0 0 0 0 0 0 1.1784 2.5680 0.2148 C 0 0 0 0 0 0 0.8042 1.6644 1.1698 C 0 0 0 0 0 0 -0.0096 0.6985 0.5155 C 0 0 0 0 0 0 -0.0724 1.0824 -0.7935 C 0 0 0 0 0 0 0.6466 2.2194 -0.9941 O 0 0 0 0 0 0 3.3603 4.3726 -9.8702 H 0 0 0 0 0 0 1.9240 5.0857 -9.1389 H 0 0 0 0 0 0 3.2916 6.1120 -9.5622 H 0 0 0 0 0 0 1.9434 4.5619 -6.4389 H 0 0 0 0 0 0 7.0450 3.6987 -5.7244 H 0 0 0 0 0 0 7.3150 5.3109 -6.3931 H 0 0 0 0 0 0 6.7114 5.1290 -4.7493 H 0 0 0 0 0 0 4.6131 3.5158 -3.8781 H 0 0 0 0 0 0 0.3992 6.6552 -2.7841 H 0 0 0 0 0 0 1.6890 4.4458 1.0734 H 0 0 0 0 0 0 3.0244 3.5307 0.5978 H 0 0 0 0 0 0 1.0817 1.6962 2.2134 H 0 0 0 0 0 0 -0.4890 -0.1677 0.9477 H 0 0 0 0 0 0 -0.5591 0.6816 -1.6710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 17 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 33 1 0 0 0 14 15 2 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 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC03853392 > -37.1636 > 8.69186e-05 > 1 > ZINC03853392-1203 $$$$ ZINC03853393 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.6068 3.1870 -1.6443 C 0 0 0 0 0 0 0.7213 1.8765 -0.9421 C 0 0 0 0 0 0 1.6143 0.8493 -1.0750 C 0 0 0 0 0 0 1.2505 -0.1572 -0.1331 C 0 0 0 0 0 0 0.1444 0.2557 0.5552 C 0 0 0 0 0 0 -0.1658 1.5021 0.0488 N 0 0 0 0 0 0 -0.9375 2.0719 0.3670 H 0 0 0 0 0 0 -0.6615 -0.3797 1.6394 C 0 0 0 0 0 0 1.9121 -1.4541 0.0860 C 0 0 0 0 0 0 3.2265 -1.8017 0.0793 C 0 0 0 0 0 0 3.5644 -3.2208 0.1925 C 0 0 0 0 0 0 2.7500 -4.1228 0.3907 O 0 0 0 0 0 0 4.8463 -3.5485 0.0277 N 0 0 0 0 0 0 5.8948 -2.7302 -0.2022 C 0 0 0 0 0 0 7.3719 -3.4745 -0.4478 S 0 0 0 0 0 0 5.6103 -1.3812 -0.2016 N 0 0 0 0 0 0 4.3601 -0.8571 0.0052 C 0 0 0 0 0 0 4.2120 0.3609 0.1248 O 0 0 0 0 0 0 6.7409 -0.4111 -0.2273 C 0 0 0 0 0 0 7.3643 -0.1846 1.1205 C 0 0 0 0 0 0 8.4705 0.5067 1.5290 C 0 0 0 0 0 0 8.5444 0.3531 2.9411 C 0 0 0 0 0 0 7.4754 -0.4203 3.2929 C 0 0 0 0 0 0 6.7456 -0.7566 2.1955 O 0 0 0 0 0 0 0.6788 4.0146 -0.9383 H 0 0 0 0 0 0 1.4055 3.3047 -2.3771 H 0 0 0 0 0 0 -0.3445 3.2663 -2.1706 H 0 0 0 0 0 0 2.4402 0.8296 -1.7711 H 0 0 0 0 0 0 -1.3945 -1.0693 1.2206 H 0 0 0 0 0 0 -0.0201 -0.9427 2.3180 H 0 0 0 0 0 0 -1.1939 0.3663 2.2295 H 0 0 0 0 0 0 1.1911 -2.2554 0.1704 H 0 0 0 0 0 0 5.0571 -4.5333 0.0696 H 0 0 0 0 0 0 7.5127 -0.7141 -0.9347 H 0 0 0 0 0 0 6.4413 0.5553 -0.6359 H 0 0 0 0 0 0 9.1451 1.0555 0.8881 H 0 0 0 0 0 0 9.2855 0.7579 3.6149 H 0 0 0 0 0 0 7.1037 -0.8053 4.2315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 17 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 33 1 0 0 0 14 15 2 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 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC03853393 > -36.5123 > 0.000130735 > 1 > ZINC03853393-1204 $$$$ ZINC03853439 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -9.4023 6.7661 3.0071 C 0 0 0 0 0 0 -8.8935 6.4918 1.5874 C 0 0 0 0 0 0 -7.6531 5.5881 1.5729 C 0 0 0 0 0 0 -7.1441 5.3146 0.1436 C 0 0 0 0 0 0 -5.9464 4.4432 0.1340 N 0 0 0 0 0 0 -4.7050 4.9808 0.2165 C 0 0 0 0 0 0 -4.5519 6.1843 0.4004 O 0 0 0 0 0 0 -3.6438 3.9668 0.1227 C 0 0 0 0 0 0 -2.2923 4.1460 0.0370 C 0 0 0 0 0 0 -1.2276 3.1173 0.0167 C 0 0 0 0 0 0 -1.2409 1.7048 0.0536 C 0 0 0 0 0 0 -0.0095 1.0107 0.0292 C 0 0 0 0 0 0 1.2170 1.7132 -0.0292 C 0 0 0 0 0 0 1.2284 3.1232 -0.0644 C 0 0 0 0 0 0 -0.0116 3.7825 -0.0386 C 0 0 0 0 0 0 -0.2559 5.1476 -0.0723 N 0 0 0 0 0 0 -1.5631 5.4259 -0.0783 C 0 0 0 0 0 0 -1.9702 6.5669 -0.2513 O 0 0 0 0 0 0 -4.4571 2.4101 0.1481 S 0 0 0 0 0 0 -6.0420 3.0897 0.0950 C 0 0 0 0 0 0 -7.4022 2.1225 0.0292 S 0 0 0 0 0 0 -9.6808 5.8413 3.5132 H 0 0 0 0 0 0 -8.6417 7.2632 3.6101 H 0 0 0 0 0 0 -10.2818 7.4104 2.9871 H 0 0 0 0 0 0 -8.6619 7.4398 1.0996 H 0 0 0 0 0 0 -9.6909 6.0306 1.0030 H 0 0 0 0 0 0 -7.8904 4.6464 2.0699 H 0 0 0 0 0 0 -6.8606 6.0567 2.1590 H 0 0 0 0 0 0 -6.9178 6.2654 -0.3436 H 0 0 0 0 0 0 -7.9457 4.8967 -0.4667 H 0 0 0 0 0 0 -2.1513 1.1320 0.1007 H 0 0 0 0 0 0 -0.0048 -0.0698 0.0565 H 0 0 0 0 0 0 2.1496 1.1673 -0.0472 H 0 0 0 0 0 0 2.1590 3.6701 -0.1102 H 0 0 0 0 0 0 0.4637 5.8458 -0.1680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03853439 > 17.5893 > 7.71933e-05 > 1 > ZINC03853439-1205 $$$$ ZINC03853601 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.0063 -2.3016 -3.6182 C 0 0 0 0 0 0 -0.7001 -1.6006 -3.3914 C 0 0 0 0 0 0 0.5596 -2.0095 -3.7776 C 0 0 0 0 0 0 1.7887 -0.8595 -3.2912 S 0 0 0 0 0 0 0.5209 0.1329 -2.5796 C 0 0 0 0 0 0 -0.7036 -0.3775 -2.7087 N 0 0 0 0 0 0 0.6573 1.3652 -1.9084 N 0 0 0 0 0 0 1.7823 2.0486 -1.6557 C 0 0 0 0 0 0 2.8979 1.6911 -2.0247 O 0 0 0 0 0 0 1.4843 3.2755 -0.9313 C 0 0 0 0 0 0 2.3599 3.9651 -0.1645 C 0 0 0 0 0 0 3.7502 3.6506 0.2309 C 0 0 0 0 0 0 4.1267 2.3474 0.6310 C 0 0 0 0 0 0 5.4530 2.0621 1.0085 C 0 0 0 0 0 0 6.4224 3.0811 0.9953 C 0 0 0 0 0 0 6.0600 4.3834 0.6045 C 0 0 0 0 0 0 4.7339 4.6705 0.2248 C 0 0 0 0 0 0 4.3413 6.2876 -0.2469 Cl 0 0 0 0 0 0 0.9652 -3.2169 -4.5021 C 0 0 0 0 0 0 0.1573 -4.0691 -4.8737 O 0 0 0 0 0 0 2.2896 -3.2985 -4.7159 O 0 0 0 0 0 0 2.8127 -4.4177 -5.4083 C 0 0 0 0 0 0 -2.0081 -3.2884 -3.1551 H 0 0 0 0 0 0 -2.8441 -1.7420 -3.2014 H 0 0 0 0 0 0 -2.1995 -2.4371 -4.6825 H 0 0 0 0 0 0 -0.2045 1.7560 -1.5698 H 0 0 0 0 0 0 0.4959 3.6994 -1.0323 H 0 0 0 0 0 0 1.9853 4.8821 0.2664 H 0 0 0 0 0 0 3.3967 1.5522 0.6490 H 0 0 0 0 0 0 5.7248 1.0589 1.3040 H 0 0 0 0 0 0 7.4414 2.8647 1.2814 H 0 0 0 0 0 0 6.8014 5.1685 0.5917 H 0 0 0 0 0 0 3.8952 -4.3275 -5.4958 H 0 0 0 0 0 0 2.5889 -5.3431 -4.8759 H 0 0 0 0 0 0 2.3931 -4.4836 -6.4130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03853601 > -13.3446 > 0.000117109 > 1 > ZINC03853601-1206 $$$$ ZINC03853612 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.0511 4.6295 -0.0454 C 0 0 0 0 0 0 1.2542 3.9037 0.0295 C 0 0 0 0 0 0 1.2194 2.4978 0.0796 C 0 0 0 0 0 0 -0.0133 1.8173 0.0552 C 0 0 0 0 0 0 -1.2297 2.5384 -0.0199 C 0 0 0 0 0 0 -1.1843 3.9528 -0.0701 C 0 0 0 0 0 0 -2.3857 1.8382 -0.0407 N 0 0 0 0 0 0 -3.7028 2.2962 -0.1132 C 0 0 0 0 0 0 -4.8425 1.5573 -0.1463 C 0 0 0 0 0 0 -6.1421 2.2377 -0.2243 C 0 0 0 0 0 0 -6.2890 3.4597 -0.2640 O 0 0 0 0 0 0 -7.2277 1.4603 -0.2437 N 0 0 0 0 0 0 -7.2651 0.1243 -0.2124 C 0 0 0 0 0 0 -8.3625 -0.4312 -0.2223 O 0 0 0 0 0 0 -6.0773 -0.5379 -0.1553 N 0 0 0 0 0 0 -4.8618 0.0794 -0.1094 C 0 0 0 0 0 0 -3.8213 -0.5898 -0.0382 O 0 0 0 0 0 0 -6.1051 -2.0169 -0.2169 C 0 0 0 0 0 0 -5.7828 -2.5174 -1.6388 C 0 0 1 0 0 0 -4.7494 -2.2847 -1.8999 H 0 0 0 0 0 0 -6.0327 -4.0179 -1.8155 C 0 0 0 0 0 0 -7.4089 -4.0592 -2.4452 C 0 0 0 0 0 0 -7.3746 -2.8198 -3.3270 C 0 0 0 0 0 0 -6.6575 -1.8633 -2.5580 O 0 0 0 0 0 0 -0.0162 0.0885 0.1185 Cl 0 0 0 0 0 0 0.0733 5.7093 -0.0845 H 0 0 0 0 0 0 2.2017 4.4233 0.0482 H 0 0 0 0 0 0 2.1396 1.9355 0.1370 H 0 0 0 0 0 0 -2.0821 4.5467 -0.1285 H 0 0 0 0 0 0 -2.2572 0.8264 -0.0078 H 0 0 0 0 0 0 -3.7875 3.3714 -0.1445 H 0 0 0 0 0 0 -8.1179 1.9279 -0.2945 H 0 0 0 0 0 0 -5.3942 -2.4432 0.4933 H 0 0 0 0 0 0 -7.0668 -2.4227 0.1009 H 0 0 0 0 0 0 -5.2992 -4.4333 -2.5080 H 0 0 0 0 0 0 -5.9687 -4.5823 -0.8847 H 0 0 0 0 0 0 -7.6017 -4.9756 -3.0034 H 0 0 0 0 0 0 -8.1798 -3.9515 -1.6807 H 0 0 0 0 0 0 -6.8273 -3.0190 -4.2496 H 0 0 0 0 0 0 -8.3695 -2.4589 -3.5890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 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 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03853612 > 19_R_24_18_21_20 > 8.40971 > 5.21145e-05 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC03853612-1207 $$$$ ZINC03853613 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4348 1.3632 0.2254 C 0 0 0 0 0 0 2.3770 -0.0416 0.2818 C 0 0 0 0 0 0 1.1307 -0.6920 0.2208 C 0 0 0 0 0 0 -0.0559 0.0575 0.1039 C 0 0 0 0 0 0 -0.0086 1.4716 0.0465 C 0 0 0 0 0 0 1.2503 2.1169 0.1085 C 0 0 0 0 0 0 -1.1755 2.1444 -0.0659 N 0 0 0 0 0 0 -1.4074 3.5197 -0.1333 C 0 0 0 0 0 0 -2.6004 4.1604 -0.2439 C 0 0 0 0 0 0 -2.6295 5.6281 -0.2976 C 0 0 0 0 0 0 -1.6319 6.3481 -0.2477 O 0 0 0 0 0 0 -3.8295 6.2014 -0.4171 N 0 0 0 0 0 0 -5.0154 5.5877 -0.4821 C 0 0 0 0 0 0 -6.0245 6.2782 -0.6122 O 0 0 0 0 0 0 -5.0257 4.2282 -0.4169 N 0 0 0 0 0 0 -3.9017 3.4620 -0.3132 C 0 0 0 0 0 0 -3.9866 2.2263 -0.2784 O 0 0 0 0 0 0 -6.3388 3.5449 -0.3906 C 0 0 0 0 0 0 -6.7166 3.1436 1.0466 C 0 0 2 0 0 0 -6.0192 2.4016 1.4407 H 0 0 0 0 0 0 -8.1449 2.6279 1.2022 C 0 0 0 0 0 0 -8.4992 2.9768 2.6416 C 0 0 0 0 0 0 -7.3730 3.9097 3.0952 C 0 0 0 0 0 0 -6.7000 4.2750 1.8997 O 0 0 0 0 0 0 -1.5694 -0.7771 0.0321 Cl 0 0 0 0 0 0 3.3899 1.8667 0.2719 H 0 0 0 0 0 0 3.2860 -0.6194 0.3715 H 0 0 0 0 0 0 1.0803 -1.7700 0.2636 H 0 0 0 0 0 0 1.3392 3.1905 0.0683 H 0 0 0 0 0 0 -1.9985 1.5420 -0.1005 H 0 0 0 0 0 0 -0.5081 4.1144 -0.0880 H 0 0 0 0 0 0 -3.8486 7.2073 -0.4580 H 0 0 0 0 0 0 -7.1317 4.1616 -0.8166 H 0 0 0 0 0 0 -6.3230 2.6588 -1.0277 H 0 0 0 0 0 0 -8.8169 3.1582 0.5261 H 0 0 0 0 0 0 -8.2269 1.5617 0.9889 H 0 0 0 0 0 0 -9.4679 3.4755 2.6879 H 0 0 0 0 0 0 -8.5472 2.0908 3.2754 H 0 0 0 0 0 0 -7.7417 4.7880 3.6258 H 0 0 0 0 0 0 -6.6781 3.3829 3.7511 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 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 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03853613 > 19_S_24_18_21_20 > 8.48329 > 8.77908e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC03853613-1208 $$$$ ZINC03854028 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1421 5.6682 -2.7090 C 0 0 0 0 0 0 3.9836 6.2338 -1.6784 N 0 0 0 0 0 0 4.5571 5.5029 -0.6368 C 0 0 0 0 0 0 5.3750 6.0864 0.2713 C 0 0 0 0 0 0 5.6733 7.5107 0.2343 C 0 0 0 0 0 0 6.4247 8.0546 1.0444 O 0 0 0 0 0 0 5.0394 8.2184 -0.8079 N 0 0 0 0 0 0 4.1931 7.6301 -1.7656 C 0 0 0 0 0 0 3.6675 8.3087 -2.6524 O 0 0 0 0 0 0 5.2541 9.6462 -0.9271 C 0 0 0 0 0 0 4.3289 4.1291 -0.4916 N 0 0 0 0 0 0 3.1659 3.5928 -0.0924 C 0 0 0 0 0 0 2.1697 4.2709 0.1432 O 0 0 0 0 0 0 3.2560 2.1431 -0.0158 C 0 0 0 0 0 0 2.4881 1.3499 0.7654 C 0 0 0 0 0 0 1.4760 1.6895 1.7854 C 0 0 0 0 0 0 1.6262 2.7693 2.6857 C 0 0 0 0 0 0 0.6285 3.0537 3.6386 C 0 0 0 0 0 0 -0.5307 2.2579 3.7039 C 0 0 0 0 0 0 -0.6891 1.1789 2.8151 C 0 0 0 0 0 0 0.3099 0.8979 1.8632 C 0 0 0 0 0 0 -2.1062 0.1986 2.8925 Cl 0 0 0 0 0 0 2.1130 5.9290 -2.4558 H 0 0 0 0 0 0 3.4403 6.0828 -3.6740 H 0 0 0 0 0 0 3.2793 4.5895 -2.7359 H 0 0 0 0 0 0 5.8166 5.5002 1.0636 H 0 0 0 0 0 0 4.2749 10.1257 -0.8734 H 0 0 0 0 0 0 5.8909 10.0212 -0.1263 H 0 0 0 0 0 0 5.7267 9.8201 -1.8952 H 0 0 0 0 0 0 5.1245 3.5190 -0.5863 H 0 0 0 0 0 0 3.9677 1.6449 -0.6574 H 0 0 0 0 0 0 2.6563 0.2877 0.6626 H 0 0 0 0 0 0 2.5086 3.3907 2.6537 H 0 0 0 0 0 0 0.7517 3.8854 4.3167 H 0 0 0 0 0 0 -1.2988 2.4745 4.4317 H 0 0 0 0 0 0 0.1699 0.0695 1.1846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03854028 > 7.16491 > 8.26411e-05 > 1 > ZINC03854028-1209 $$$$ ZINC03854556 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.6715 -3.6751 -3.5832 C 0 0 0 0 0 0 -4.1058 -3.7196 -2.1507 C 0 0 0 0 0 0 -3.1922 -4.9604 -2.0492 C 0 0 0 0 0 0 -5.2426 -3.8930 -1.1254 C 0 0 0 0 0 0 -3.3460 -2.4453 -1.8614 C 0 0 0 0 0 0 -3.9422 -1.2453 -1.8974 N 0 0 0 0 0 0 -3.0743 -0.2029 -1.6068 N 0 0 0 0 0 0 -1.8336 -0.6385 -1.3649 C 0 0 0 0 0 0 -1.6305 -2.3791 -1.4414 S 0 0 0 0 0 0 -0.7522 0.2040 -1.0102 N 0 0 0 0 0 0 -0.6484 1.5364 -1.1323 C 0 0 0 0 0 0 -1.4725 2.2460 -1.7010 O 0 0 0 0 0 0 0.6107 2.0007 -0.5675 C 0 0 0 0 0 0 0.8540 3.2543 -0.1206 C 0 0 0 0 0 0 -0.0434 4.4228 0.0212 C 0 0 0 0 0 0 -1.3698 4.2867 0.4937 C 0 0 0 0 0 0 -2.2108 5.4086 0.6222 C 0 0 0 0 0 0 -1.7340 6.6875 0.2834 C 0 0 0 0 0 0 -0.4154 6.8385 -0.1835 C 0 0 0 0 0 0 0.4270 5.7169 -0.3153 C 0 0 0 0 0 0 2.0384 5.9597 -0.8956 Cl 0 0 0 0 0 0 -3.8768 -3.5553 -4.3203 H 0 0 0 0 0 0 -5.2189 -4.5853 -3.8288 H 0 0 0 0 0 0 -5.3594 -2.8379 -3.7107 H 0 0 0 0 0 0 -2.7658 -5.0662 -1.0509 H 0 0 0 0 0 0 -3.7439 -5.8771 -2.2604 H 0 0 0 0 0 0 -2.3671 -4.9119 -2.7610 H 0 0 0 0 0 0 -5.9487 -3.0627 -1.1741 H 0 0 0 0 0 0 -5.8067 -4.8094 -1.3007 H 0 0 0 0 0 0 -4.8561 -3.9297 -0.1063 H 0 0 0 0 0 0 0.0394 -0.2659 -0.6090 H 0 0 0 0 0 0 1.4385 1.3085 -0.5258 H 0 0 0 0 0 0 1.8598 3.4388 0.2274 H 0 0 0 0 0 0 -1.7578 3.3148 0.7591 H 0 0 0 0 0 0 -3.2244 5.2833 0.9753 H 0 0 0 0 0 0 -2.3786 7.5494 0.3771 H 0 0 0 0 0 0 -0.0460 7.8184 -0.4474 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 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 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 M END > ZINC03854556 > -5.07058 > 9.08069e-05 > 1 > ZINC03854556-1210 $$$$ ZINC03854953 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.2108 9.3183 -4.4396 C 0 0 0 0 0 0 1.3702 9.3766 -3.1808 C 0 0 0 0 0 0 1.0819 8.3181 -2.4014 C 0 0 0 0 0 0 0.2609 8.5486 -1.2274 C 0 0 0 0 0 0 -0.2074 9.7624 -0.9051 C 0 0 0 0 0 0 0.1044 10.9301 -1.7552 C 0 0 0 0 0 0 -0.4181 12.4800 -1.4587 S 0 0 0 0 0 0 0.8777 10.6461 -2.8405 N 0 0 0 0 0 0 1.1096 11.4225 -3.4427 H 0 0 0 0 0 0 -0.9909 9.5813 0.3438 C 0 0 0 0 0 0 -1.5939 10.4360 0.9891 O 0 0 0 0 0 0 -0.9357 8.2660 0.6807 O 0 0 0 0 0 0 -0.1843 7.6066 -0.2441 C 0 0 0 0 0 0 0.0640 6.2806 -0.2207 C 0 0 0 0 0 0 -0.3560 5.2898 0.7909 C 0 0 0 0 0 0 -0.8342 5.6490 2.0729 C 0 0 0 0 0 0 -1.2406 4.6598 2.9871 C 0 0 0 0 0 0 -1.1787 3.3041 2.6257 C 0 0 0 0 0 0 -0.7144 2.9164 1.3558 C 0 0 0 0 0 0 -0.3060 3.9204 0.4427 C 0 0 0 0 0 0 -0.6945 1.5613 1.0947 O 0 0 0 0 0 0 -0.2426 1.1337 -0.1817 C 0 0 0 0 0 0 -1.5684 2.3378 3.5003 O 0 0 0 0 0 0 3.2106 8.9485 -4.2088 H 0 0 0 0 0 0 1.7577 8.6414 -5.1649 H 0 0 0 0 0 0 2.3139 10.2968 -4.9104 H 0 0 0 0 0 0 1.4523 7.3330 -2.6462 H 0 0 0 0 0 0 0.6726 5.8778 -1.0165 H 0 0 0 0 0 0 -0.8856 6.6786 2.3898 H 0 0 0 0 0 0 -1.5995 4.9407 3.9665 H 0 0 0 0 0 0 0.0488 3.6546 -0.5404 H 0 0 0 0 0 0 -0.2892 0.0460 -0.2344 H 0 0 0 0 0 0 0.7932 1.4276 -0.3569 H 0 0 0 0 0 0 -0.8715 1.5292 -0.9804 H 0 0 0 0 0 0 -1.4610 1.4943 3.0821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854953 > 25.1054 > 0.000102737 > 1 > ZINC03854953-1211 $$$$ ZINC03855031 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0026 0.6820 -2.5752 C 0 0 0 0 0 0 -0.6802 1.3210 -1.3572 C 0 0 0 0 0 0 -0.1062 0.8117 -0.0273 C 0 0 0 0 0 0 -0.7897 1.4515 1.1657 C 0 0 0 0 0 0 -1.7413 0.8083 1.8826 C 0 0 0 0 0 0 -2.3623 1.4629 3.0303 C 0 0 0 0 0 0 -3.2357 0.9584 3.7303 O 0 0 0 0 0 0 -1.9038 2.7028 3.2861 N 0 0 0 0 0 0 -2.3067 3.1819 4.0744 H 0 0 0 0 0 0 -0.9166 3.3376 2.5346 C 0 0 0 0 0 0 -0.3777 2.7426 1.5176 N 0 0 0 0 0 0 -0.5830 4.9882 3.1976 S 0 0 0 0 0 0 0.7299 5.5338 2.0715 C 0 0 0 0 0 0 1.1343 6.9323 2.4276 C 0 0 0 0 0 0 0.3629 8.0672 2.3870 C 0 0 0 0 0 0 1.1903 9.0887 2.8204 N 0 0 0 0 0 0 1.0794 10.4314 3.0224 C 0 0 0 0 0 0 2.2231 11.0328 3.4787 C 0 0 0 0 0 0 3.4529 9.7917 3.6378 S 0 0 0 0 0 0 2.4058 8.4870 3.0879 C 0 0 0 0 0 0 2.4280 7.2017 2.8698 N 0 0 0 0 0 0 -0.4294 1.0643 -3.5029 H 0 0 0 0 0 0 1.0665 0.8965 -2.5892 H 0 0 0 0 0 0 -0.1275 -0.4012 -2.5743 H 0 0 0 0 0 0 -1.7519 1.1211 -1.3930 H 0 0 0 0 0 0 -0.5687 2.4050 -1.4097 H 0 0 0 0 0 0 -0.2052 -0.2731 0.0342 H 0 0 0 0 0 0 0.9625 1.0252 0.0257 H 0 0 0 0 0 0 -2.0535 -0.1902 1.6149 H 0 0 0 0 0 0 1.5734 4.8459 2.1465 H 0 0 0 0 0 0 0.3694 5.4856 1.0437 H 0 0 0 0 0 0 -0.6643 8.2400 2.1080 H 0 0 0 0 0 0 0.1392 10.9225 2.8208 H 0 0 0 0 0 0 2.4312 12.0653 3.7242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03855031 > -25.4361 > 8.04536e-05 > 1 > ZINC03855031-1212 $$$$ ZINC03855031 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1164 0.8192 -2.6130 C 0 0 0 0 0 0 -0.7495 1.4031 -1.3444 C 0 0 0 0 0 0 -0.1302 0.8332 -0.0602 C 0 0 0 0 0 0 -0.7690 1.4180 1.1848 C 0 0 0 0 0 0 -1.6815 0.7349 1.9160 C 0 0 0 0 0 0 -2.2616 1.3372 3.1129 C 0 0 0 0 0 0 -3.0948 0.7980 3.8332 O 0 0 0 0 0 0 -1.8102 2.5742 3.3955 N 0 0 0 0 0 0 -2.1980 3.0109 4.2157 H 0 0 0 0 0 0 -0.8639 3.2482 2.6271 C 0 0 0 0 0 0 -0.3575 2.7014 1.5684 N 0 0 0 0 0 0 -0.5052 4.8822 3.3235 S 0 0 0 0 0 0 0.7045 5.4818 2.1147 C 0 0 0 0 0 0 1.1460 6.8589 2.5128 C 0 0 0 0 0 0 0.5637 8.0376 2.0478 C 0 0 0 0 0 0 1.2263 9.1187 2.6483 N 0 0 0 0 0 0 1.2165 10.4830 2.6804 C 0 0 0 0 0 0 2.1640 11.0358 3.5150 C 0 0 0 0 0 0 3.0812 9.7355 4.2695 S 0 0 0 0 0 0 2.1540 8.5075 3.4304 C 0 0 0 0 0 0 -0.5762 1.2405 -3.5075 H 0 0 0 0 0 0 0.9520 1.0326 -2.6575 H 0 0 0 0 0 0 -0.2434 -0.2631 -2.6558 H 0 0 0 0 0 0 -1.8218 1.2022 -1.3524 H 0 0 0 0 0 0 -0.6405 2.4882 -1.3537 H 0 0 0 0 0 0 -0.2327 -0.2532 -0.0462 H 0 0 0 0 0 0 0.9409 1.0387 -0.0364 H 0 0 0 0 0 0 -1.9939 -0.2573 1.6237 H 0 0 0 0 0 0 1.5480 4.7908 2.0757 H 0 0 0 0 0 0 0.2505 5.4808 1.1223 H 0 0 0 0 0 0 -0.2564 8.1948 1.3559 H 0 0 0 0 0 0 0.5029 11.0407 2.0823 H 0 0 0 0 0 0 2.3874 12.0731 3.7395 H 0 0 0 0 0 0 2.1625 7.1837 3.4013 N 0 3 0 0 0 0 2.7642 6.5530 3.9196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03855031 > 16.4076 > 0.000135674 > 1 > ZINC03855031-1213 $$$$ ZINC03855040 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.8660 -6.6731 0.3873 C 0 0 0 0 0 0 3.4684 -6.4590 0.5110 O 0 0 0 0 0 0 2.9879 -5.1708 0.3923 C 0 0 0 0 0 0 3.8133 -4.0357 0.2033 C 0 0 0 0 0 0 3.2526 -2.7490 0.0904 C 0 0 0 0 0 0 1.8560 -2.5884 0.1906 C 0 0 0 0 0 0 1.0085 -3.7083 0.3641 C 0 0 0 0 0 0 1.5884 -4.9928 0.4708 C 0 0 0 0 0 0 0.7825 -6.0895 0.6322 O 0 0 0 0 0 0 0.4515 -6.3405 1.9867 C 0 0 0 0 0 0 -0.3662 -3.6206 0.4426 O 0 0 0 0 0 0 -0.9803 -2.3828 0.1167 C 0 0 0 0 0 0 4.1367 -1.5924 -0.0993 C 0 0 0 0 0 0 4.0149 -0.5977 -1.0045 C 0 0 0 0 0 0 3.1043 -0.3985 -2.1385 C 0 0 0 0 0 0 2.0974 -1.1977 -2.7156 C 0 0 0 0 0 0 1.3931 -0.6884 -3.8297 C 0 0 0 0 0 0 1.7075 0.5852 -4.3632 C 0 0 0 0 0 0 2.7395 1.3668 -3.7979 C 0 0 0 0 0 0 3.4172 0.8368 -2.6874 C 0 0 0 0 0 0 4.4855 1.3838 -1.9754 N 0 0 0 0 0 0 4.8925 0.5718 -0.9909 C 0 0 0 0 0 0 5.8313 0.8132 -0.2372 O 0 0 0 0 0 0 0.1397 -1.6289 -4.5481 Cl 0 0 0 0 0 0 5.0753 -7.7386 0.4811 H 0 0 0 0 0 0 5.2346 -6.3498 -0.5872 H 0 0 0 0 0 0 5.4193 -6.1585 1.1739 H 0 0 0 0 0 0 4.8861 -4.1301 0.1366 H 0 0 0 0 0 0 1.4524 -1.5898 0.1276 H 0 0 0 0 0 0 1.3471 -6.5144 2.5849 H 0 0 0 0 0 0 -0.1040 -5.5087 2.4221 H 0 0 0 0 0 0 -0.1733 -7.2311 2.0506 H 0 0 0 0 0 0 -0.7359 -1.6127 0.8493 H 0 0 0 0 0 0 -0.6913 -2.0416 -0.8787 H 0 0 0 0 0 0 -2.0630 -2.5077 0.1201 H 0 0 0 0 0 0 4.9157 -1.4952 0.6456 H 0 0 0 0 0 0 1.8648 -2.1820 -2.3418 H 0 0 0 0 0 0 1.1594 0.9544 -5.2178 H 0 0 0 0 0 0 2.9961 2.3310 -4.2120 H 0 0 0 0 0 0 4.9160 2.2681 -2.1929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 22 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 37 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC03855040 > 34.9779 > 0.00010391 > 1 > ZINC03855040-1214 $$$$ ZINC03855424 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.8055 -6.1399 1.4736 C 0 0 0 0 0 0 -2.7110 -5.5444 0.0575 C 0 0 0 0 0 0 -1.6647 -4.5016 -0.0419 N 0 0 0 0 0 0 -1.9659 -3.2048 0.2021 C 0 0 0 0 0 0 -3.0943 -2.8171 0.5085 O 0 0 0 0 0 0 -0.8074 -2.3328 0.0595 C 0 0 0 0 0 0 -0.8628 -0.9949 0.2409 C 0 0 0 0 0 0 0.1990 -0.0226 0.1517 C 0 0 0 0 0 0 1.5553 -0.2165 0.1151 C 0 0 0 0 0 0 2.1403 1.0221 0.0344 N 0 0 0 0 0 0 3.1349 1.2063 0.0024 H 0 0 0 0 0 0 1.2372 2.0146 0.0030 N 0 0 0 0 0 0 0.0600 1.4029 0.0556 C 0 0 0 0 0 0 -1.1606 2.2192 0.0091 C 0 0 0 0 0 0 -2.2795 1.8087 -0.7467 C 0 0 0 0 0 0 -3.4525 2.5888 -0.7790 C 0 0 0 0 0 0 -3.5255 3.8039 -0.0542 C 0 0 0 0 0 0 -2.4041 4.2150 0.6921 C 0 0 0 0 0 0 -1.2328 3.4336 0.7240 C 0 0 0 0 0 0 -4.6294 4.6276 -0.0274 O 0 0 0 0 0 0 -5.7774 4.2323 -0.7634 C 0 0 0 0 0 0 0.5593 -3.3304 -0.3947 S 0 0 0 0 0 0 -0.3753 -4.7901 -0.3696 C 0 0 0 0 0 0 0.3195 -6.2701 -0.7097 S 0 0 0 0 0 0 -3.5930 -6.8926 1.5230 H 0 0 0 0 0 0 -1.8736 -6.6217 1.7712 H 0 0 0 0 0 0 -3.0403 -5.3723 2.2122 H 0 0 0 0 0 0 -3.6835 -5.1303 -0.2161 H 0 0 0 0 0 0 -2.5544 -6.3416 -0.6702 H 0 0 0 0 0 0 -1.8312 -0.6056 0.5281 H 0 0 0 0 0 0 2.1562 -1.1121 0.1569 H 0 0 0 0 0 0 -2.2388 0.8921 -1.3157 H 0 0 0 0 0 0 -4.2817 2.2330 -1.3704 H 0 0 0 0 0 0 -2.4438 5.1414 1.2459 H 0 0 0 0 0 0 -0.3816 3.7658 1.3007 H 0 0 0 0 0 0 -5.5611 4.1593 -1.8300 H 0 0 0 0 0 0 -6.1706 3.2791 -0.4072 H 0 0 0 0 0 0 -6.5606 4.9795 -0.6367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03855424 > 27.5042 > 5.34688e-05 > 1 > ZINC03855424-1215 $$$$ ZINC03855424 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.7724 -6.1473 1.5047 C 0 0 0 0 0 0 -2.6359 -5.5937 0.0751 C 0 0 0 0 0 0 -1.6104 -4.5299 -0.0169 N 0 0 0 0 0 0 -1.9507 -3.2338 0.1730 C 0 0 0 0 0 0 -3.0994 -2.8633 0.4214 O 0 0 0 0 0 0 -0.8081 -2.3389 0.0477 C 0 0 0 0 0 0 -0.9011 -0.9986 0.1883 C 0 0 0 0 0 0 0.1437 -0.0081 0.1048 C 0 0 0 0 0 0 1.5659 -0.1562 0.0514 C 0 0 0 0 0 0 2.2101 0.9969 -0.0267 N 0 0 0 0 0 0 1.4166 2.9035 -0.1077 H 0 0 0 0 0 0 1.2266 1.9130 -0.0329 N 0 0 0 0 0 0 -0.0269 1.3517 0.0379 C 0 0 0 0 0 0 -1.2209 2.1917 0.0196 C 0 0 0 0 0 0 -2.3209 1.8631 -0.8001 C 0 0 0 0 0 0 -3.4719 2.6749 -0.8243 C 0 0 0 0 0 0 -3.5417 3.8413 -0.0241 C 0 0 0 0 0 0 -2.4410 4.1697 0.7903 C 0 0 0 0 0 0 -1.2917 3.3562 0.8132 C 0 0 0 0 0 0 -4.6235 4.6925 0.0167 O 0 0 0 0 0 0 -5.7596 4.3704 -0.7723 C 0 0 0 0 0 0 0.5983 -3.3166 -0.3198 S 0 0 0 0 0 0 -0.3025 -4.7972 -0.2847 C 0 0 0 0 0 0 0.4362 -6.2712 -0.5518 S 0 0 0 0 0 0 -3.5437 -6.9169 1.5478 H 0 0 0 0 0 0 -1.8419 -6.5971 1.8530 H 0 0 0 0 0 0 -3.0530 -5.3632 2.2091 H 0 0 0 0 0 0 -3.6061 -5.2118 -0.2488 H 0 0 0 0 0 0 -2.4329 -6.4091 -0.6203 H 0 0 0 0 0 0 -1.8891 -0.6256 0.4245 H 0 0 0 0 0 0 2.1604 -1.0568 0.0779 H 0 0 0 0 0 0 -2.2819 0.9811 -1.4227 H 0 0 0 0 0 0 -4.2871 2.3802 -1.4671 H 0 0 0 0 0 0 -2.4838 5.0553 1.4077 H 0 0 0 0 0 0 -0.4674 3.6250 1.4573 H 0 0 0 0 0 0 -5.5158 4.3570 -1.8354 H 0 0 0 0 0 0 -6.1843 3.4073 -0.4858 H 0 0 0 0 0 0 -6.5290 5.1275 -0.6208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 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 8 13 2 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03855424 > 24.3017 > 6.0481e-05 > 1 > ZINC03855424-1216 $$$$ ZINC03855964 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -6.4671 3.0806 5.7045 C 0 0 0 0 0 0 -5.5415 4.1026 6.0444 O 0 0 0 0 0 0 -4.5727 4.4698 5.1349 C 0 0 0 0 0 0 -4.4296 3.8675 3.8585 C 0 0 0 0 0 0 -3.4088 4.2939 2.9785 C 0 0 0 0 0 0 -2.5464 5.3283 3.3727 C 0 0 0 0 0 0 -2.6761 5.9339 4.6384 C 0 0 0 0 0 0 -3.6915 5.5056 5.5298 C 0 0 0 0 0 0 -3.8852 6.0457 6.7836 O 0 0 0 0 0 0 -3.0259 7.0868 7.2262 C 0 0 0 0 0 0 -1.5533 5.7505 2.4661 N 0 0 0 0 0 0 -0.9157 6.4855 2.7499 H 0 0 0 0 0 0 -1.3659 5.2581 1.2139 C 0 0 0 0 0 0 -0.1142 5.9267 0.3468 S 0 0 0 0 0 0 -2.2406 4.2592 0.8071 N 0 0 0 0 0 0 -3.1901 3.7216 1.6414 C 0 0 0 0 0 0 -2.1224 3.7208 -0.5872 C 0 0 0 0 0 0 -1.4332 2.3900 -0.6474 C 0 0 0 0 0 0 -0.1878 2.0558 -0.1758 C 0 0 0 0 0 0 0.1448 0.6871 -0.3943 C 0 0 0 0 0 0 -0.8503 -0.0046 -1.0325 C 0 0 0 0 0 0 -2.2129 1.0162 -1.3918 S 0 0 0 0 0 0 -7.0617 3.3527 4.8315 H 0 0 0 0 0 0 -5.9648 2.1296 5.5229 H 0 0 0 0 0 0 -7.1565 2.9324 6.5361 H 0 0 0 0 0 0 -5.1034 3.0822 3.5596 H 0 0 0 0 0 0 -1.9969 6.7263 4.9150 H 0 0 0 0 0 0 -3.0995 7.9666 6.5857 H 0 0 0 0 0 0 -3.3188 7.3891 8.2320 H 0 0 0 0 0 0 -1.9873 6.7566 7.2733 H 0 0 0 0 0 0 -4.6396 2.2873 1.8682 H 0 0 0 0 0 0 -1.6352 4.4030 -1.2830 H 0 0 0 0 0 0 -3.1236 3.6297 -1.0115 H 0 0 0 0 0 0 0.4991 2.7377 0.3071 H 0 0 0 0 0 0 1.0936 0.2660 -0.0887 H 0 0 0 0 0 0 -0.8525 -1.0455 -1.3335 H 0 0 0 0 0 0 -3.9225 2.6559 1.2631 N 0 3 0 0 0 0 -3.6345 2.0904 0.4754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 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 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 37 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 31 37 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03855964 > 32.8781 > 8.10228e-05 > 1 > ZINC03855964-1217 $$$$ ZINC03857463 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9741 7.2311 2.9155 C 0 0 0 0 0 0 2.5393 5.7617 2.8794 C 0 0 0 0 0 0 2.2423 5.2719 1.4550 C 0 0 0 0 0 0 1.8076 3.8002 1.4195 C 0 0 0 0 0 0 1.5101 3.3092 -0.0077 C 0 0 0 0 0 0 1.1163 1.8985 -0.0186 N 0 0 0 0 0 0 2.0323 0.8425 0.0122 C 0 0 0 0 0 0 3.4386 0.9074 0.0430 C 0 0 0 0 0 0 4.1549 -0.3062 0.0763 C 0 0 0 0 0 0 3.4647 -1.5393 0.0788 C 0 0 0 0 0 0 2.0529 -1.5762 0.0493 C 0 0 0 0 0 0 1.3362 -0.3582 0.0168 C 0 0 0 0 0 0 -0.1061 -0.0366 -0.0197 C 0 0 0 0 0 0 -1.1652 -0.9007 -0.0470 C 0 0 0 0 0 0 -2.6065 -0.5992 -0.1120 C 0 0 0 0 0 0 -3.1679 0.4835 -0.2082 O 0 0 0 0 0 0 -3.3446 -1.7111 -0.0801 N 0 0 0 0 0 0 -2.7519 -2.9087 -0.0282 C 0 0 0 0 0 0 -3.5266 -4.3734 0.0070 S 0 0 0 0 0 0 -1.0437 -2.6678 -0.0119 S 0 0 0 0 0 0 -0.1538 1.4404 -0.0130 C 0 0 0 0 0 0 -1.1234 2.1916 0.0238 O 0 0 0 0 0 0 2.1981 7.8828 2.5123 H 0 0 0 0 0 0 3.1768 7.5517 3.9378 H 0 0 0 0 0 0 3.8817 7.3899 2.3324 H 0 0 0 0 0 0 1.6533 5.6345 3.5032 H 0 0 0 0 0 0 3.3207 5.1450 3.3255 H 0 0 0 0 0 0 3.1285 5.4051 0.8328 H 0 0 0 0 0 0 1.4598 5.8915 1.0141 H 0 0 0 0 0 0 0.9175 3.6706 2.0376 H 0 0 0 0 0 0 2.5859 3.1810 1.8675 H 0 0 0 0 0 0 2.3808 3.4459 -0.6489 H 0 0 0 0 0 0 0.7200 3.9183 -0.4512 H 0 0 0 0 0 0 3.9620 1.8525 0.0449 H 0 0 0 0 0 0 5.2352 -0.2933 0.1009 H 0 0 0 0 0 0 4.0233 -2.4641 0.1045 H 0 0 0 0 0 0 1.5703 -2.5384 0.0534 H 0 0 0 0 0 0 -4.3487 -1.6500 -0.1128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 21 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 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 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 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 M END > ZINC03857463 > 13.7044 > 6.11184e-05 > 1 > ZINC03857463-1218 $$$$ ZINC03857512 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8473 -7.0641 1.8102 C 0 0 0 0 0 0 1.7118 -5.8064 1.6689 C 0 0 0 0 0 0 2.1652 -5.5636 0.2223 C 0 0 0 0 0 0 2.9820 -4.3697 0.1167 N 0 0 0 0 0 0 2.4890 -3.0972 -0.1482 C 0 0 0 0 0 0 3.5310 -2.2089 -0.1856 C 0 0 0 0 0 0 4.7329 -2.9408 0.0773 C 0 0 0 0 0 0 4.3639 -4.3060 0.2661 C 0 0 0 0 0 0 5.3253 -5.2956 0.5486 C 0 0 0 0 0 0 6.6838 -4.9412 0.6459 C 0 0 0 0 0 0 7.0721 -3.6007 0.4603 C 0 0 0 0 0 0 6.1056 -2.6130 0.1792 C 0 0 0 0 0 0 3.4835 -0.7548 -0.4335 C 0 0 0 0 0 0 2.7067 -0.0056 -1.2632 C 0 0 0 0 0 0 1.7847 -0.5613 -2.2823 C 0 0 0 0 0 0 1.7731 -1.7504 -2.5913 O 0 0 0 0 0 0 0.8856 0.2899 -2.9111 N 0 0 0 0 0 0 0.9914 1.5627 -2.7323 C 0 0 0 0 0 0 1.9684 2.1976 -1.9523 N 0 0 0 0 0 0 2.8194 1.4659 -1.1884 C 0 0 0 0 0 0 3.6403 2.0278 -0.4565 O 0 0 0 0 0 0 2.0357 3.6720 -1.9640 C 0 0 0 0 0 0 -0.2438 2.6055 -3.5717 S 0 0 0 0 0 0 0.5414 -7.2107 2.8464 H 0 0 0 0 0 0 -0.0566 -6.9924 1.2045 H 0 0 0 0 0 0 1.3922 -7.9550 1.4963 H 0 0 0 0 0 0 2.5857 -5.8952 2.3160 H 0 0 0 0 0 0 1.1523 -4.9414 2.0276 H 0 0 0 0 0 0 1.3027 -5.4559 -0.4369 H 0 0 0 0 0 0 2.7372 -6.4141 -0.1510 H 0 0 0 0 0 0 1.4307 -2.9313 -0.2892 H 0 0 0 0 0 0 5.0194 -6.3202 0.6916 H 0 0 0 0 0 0 7.4277 -5.6954 0.8624 H 0 0 0 0 0 0 8.1158 -3.3276 0.5341 H 0 0 0 0 0 0 6.4114 -1.5874 0.0376 H 0 0 0 0 0 0 4.1365 -0.2208 0.2435 H 0 0 0 0 0 0 2.1143 4.0532 -2.9830 H 0 0 0 0 0 0 1.1475 4.1005 -1.4981 H 0 0 0 0 0 0 2.8944 4.0812 -1.4302 H 0 0 0 0 0 0 -0.9087 1.6035 -4.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 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 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03857512 > 22.8467 > 5.47391e-05 > 1 > ZINC03857512-1219 $$$$ ZINC03857731 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.5905 0.7600 2.0771 C 0 0 0 0 0 0 -4.6625 1.7950 1.0035 C 0 0 0 0 0 0 -3.6651 2.3293 0.2316 C 0 0 0 0 0 0 -4.2546 3.2760 -0.6769 C 0 0 0 0 0 0 -3.7838 4.1108 -1.7182 C 0 0 0 0 0 0 -4.6618 4.9514 -2.4337 C 0 0 0 0 0 0 -6.0357 4.9717 -2.1245 C 0 0 0 0 0 0 -6.5351 4.1460 -1.0999 C 0 0 0 0 0 0 -5.6517 3.3106 -0.3929 C 0 0 0 0 0 0 -5.8527 2.4008 0.6302 N 0 0 0 0 0 0 -6.7413 2.1901 1.0566 H 0 0 0 0 0 0 -2.2481 1.9353 0.2963 C 0 0 0 0 0 0 -1.1451 2.7071 0.4829 C 0 0 0 0 0 0 -1.1937 4.1498 0.8152 C 0 0 0 0 0 0 -2.2385 4.7267 1.1096 O 0 0 0 0 0 0 -0.0172 4.8860 0.7761 N 0 0 0 0 0 0 1.1081 4.2742 0.6216 C 0 0 0 0 0 0 1.2721 2.8818 0.5141 N 0 0 0 0 0 0 0.1851 2.0744 0.3983 C 0 0 0 0 0 0 0.3260 0.8593 0.2230 O 0 0 0 0 0 0 2.6307 2.2937 0.5174 C 0 0 0 0 0 0 3.1744 2.1122 -0.8893 C 0 0 0 0 0 0 4.3265 2.6376 -1.3321 C 0 0 0 0 0 0 2.5827 5.3385 0.5211 S 0 0 0 0 0 0 -3.7380 0.9430 2.7320 H 0 0 0 0 0 0 -5.4893 0.7584 2.6937 H 0 0 0 0 0 0 -4.4726 -0.2343 1.6458 H 0 0 0 0 0 0 -2.7322 4.1032 -1.9582 H 0 0 0 0 0 0 -4.2784 5.5849 -3.2214 H 0 0 0 0 0 0 -6.7045 5.6187 -2.6749 H 0 0 0 0 0 0 -7.5876 4.1544 -0.8629 H 0 0 0 0 0 0 -2.1014 0.8865 0.0784 H 0 0 0 0 0 0 3.3319 2.8522 1.1369 H 0 0 0 0 0 0 2.6151 1.3088 0.9884 H 0 0 0 0 0 0 2.5767 1.5067 -1.5578 H 0 0 0 0 0 0 4.9523 3.2443 -0.6936 H 0 0 0 0 0 0 4.6613 2.4669 -2.3452 H 0 0 0 0 0 0 1.9331 6.4977 0.6574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 32 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 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03857731 > 18.6652 > 0.000109301 > 1 > ZINC03857731-1220 $$$$ ZINC03857732 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3095 -1.4070 2.1376 C 0 0 0 0 0 0 -3.4247 -0.4274 1.0172 C 0 0 0 0 0 0 -2.4490 0.1243 0.2297 C 0 0 0 0 0 0 -3.0776 0.9977 -0.7244 C 0 0 0 0 0 0 -2.6405 1.8084 -1.7988 C 0 0 0 0 0 0 -3.5541 2.5665 -2.5607 C 0 0 0 0 0 0 -4.9305 2.5270 -2.2644 C 0 0 0 0 0 0 -5.3963 1.7240 -1.2063 C 0 0 0 0 0 0 -4.4773 0.9708 -0.4535 C 0 0 0 0 0 0 -4.6412 0.0975 0.6076 N 0 0 0 0 0 0 -5.5211 -0.1343 1.0403 H 0 0 0 0 0 0 -1.0151 -0.1960 0.3119 C 0 0 0 0 0 0 0.0429 0.6317 0.5233 C 0 0 0 0 0 0 1.4088 0.0721 0.4487 C 0 0 0 0 0 0 1.6072 -1.1246 0.2377 O 0 0 0 0 0 0 2.4997 0.9129 0.6111 N 0 0 0 0 0 0 2.3058 2.1704 0.8241 C 0 0 0 0 0 0 1.0525 2.8016 0.9165 N 0 0 0 0 0 0 -0.0911 2.0684 0.8527 C 0 0 0 0 0 0 -1.1763 2.6129 1.0688 O 0 0 0 0 0 0 0.9756 4.2669 1.1212 C 0 0 0 0 0 0 0.9320 4.6321 2.5948 C 0 0 0 0 0 0 1.8082 5.4460 3.2025 C 0 0 0 0 0 0 3.8113 3.1717 1.0479 S 0 0 0 0 0 0 -2.4791 -1.1443 2.7938 H 0 0 0 0 0 0 -4.2158 -1.4323 2.7424 H 0 0 0 0 0 0 -3.1284 -2.4113 1.7542 H 0 0 0 0 0 0 -1.5871 1.8484 -2.0250 H 0 0 0 0 0 0 -3.1961 3.1842 -3.3723 H 0 0 0 0 0 0 -5.6266 3.1119 -2.8491 H 0 0 0 0 0 0 -6.4500 1.6875 -0.9779 H 0 0 0 0 0 0 -0.8180 -1.2346 0.0896 H 0 0 0 0 0 0 1.7681 4.8103 0.6078 H 0 0 0 0 0 0 0.0698 4.6681 0.6620 H 0 0 0 0 0 0 0.1234 4.1987 3.1688 H 0 0 0 0 0 0 1.7187 5.6706 4.2556 H 0 0 0 0 0 0 2.6255 5.9001 2.6611 H 0 0 0 0 0 0 4.6775 2.1666 0.8952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 32 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 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03857732 > 20.7169 > 7.6958e-05 > 1 > ZINC03857732-1221 $$$$ ZINC03857805 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6934 -5.7845 1.6928 C 0 0 0 0 0 0 2.1965 -5.5854 0.2587 C 0 0 0 0 0 0 3.0098 -4.3897 0.1430 N 0 0 0 0 0 0 2.5095 -3.1202 -0.1223 C 0 0 0 0 0 0 3.5472 -2.2276 -0.1724 C 0 0 0 0 0 0 4.7545 -2.9535 0.0827 C 0 0 0 0 0 0 4.3931 -4.3196 0.2802 C 0 0 0 0 0 0 5.3618 -5.3036 0.5580 C 0 0 0 0 0 0 6.7195 -4.9426 0.6417 C 0 0 0 0 0 0 7.1000 -3.6011 0.4473 C 0 0 0 0 0 0 6.1265 -2.6190 0.1710 C 0 0 0 0 0 0 3.4915 -0.7747 -0.4255 C 0 0 0 0 0 0 2.7044 -0.0321 -1.2514 C 0 0 0 0 0 0 1.7761 -0.5956 -2.2603 C 0 0 0 0 0 0 1.7668 -1.7859 -2.5645 O 0 0 0 0 0 0 0.8681 0.2494 -2.8849 N 0 0 0 0 0 0 0.9702 1.5233 -2.7120 C 0 0 0 0 0 0 1.9511 2.1653 -1.9428 N 0 0 0 0 0 0 2.8116 1.4402 -1.1833 C 0 0 0 0 0 0 3.6362 2.0084 -0.4606 O 0 0 0 0 0 0 2.0120 3.6399 -1.9608 C 0 0 0 0 0 0 -0.2764 2.5576 -3.5450 S 0 0 0 0 0 0 1.0832 -6.6845 1.7701 H 0 0 0 0 0 0 2.5254 -5.8853 2.3906 H 0 0 0 0 0 0 1.0850 -4.9403 2.0185 H 0 0 0 0 0 0 1.3555 -5.5054 -0.4314 H 0 0 0 0 0 0 2.7824 -6.4466 -0.0646 H 0 0 0 0 0 0 1.4493 -2.9595 -0.2546 H 0 0 0 0 0 0 5.0627 -6.3290 0.7081 H 0 0 0 0 0 0 7.4688 -5.6924 0.8546 H 0 0 0 0 0 0 8.1430 -3.3229 0.5107 H 0 0 0 0 0 0 6.4263 -1.5926 0.0227 H 0 0 0 0 0 0 4.1479 -0.2353 0.2439 H 0 0 0 0 0 0 2.0805 4.0174 -2.9819 H 0 0 0 0 0 0 1.1260 4.0666 -1.4891 H 0 0 0 0 0 0 2.8734 4.0548 -1.4358 H 0 0 0 0 0 0 -0.9420 1.5506 -4.1173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 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 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 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 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03857805 > 22.3419 > 5.13249e-05 > 1 > ZINC03857805-1222 $$$$ ZINC03857808 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.2567 8.4259 -1.4588 C 0 0 0 0 0 0 -0.9974 7.8019 -1.3003 C 0 0 0 0 0 0 -1.0705 6.4677 -0.8483 C 0 0 0 0 0 0 0.1115 5.7645 -0.5570 C 0 0 0 0 0 0 1.3722 6.3866 -0.7132 C 0 0 0 0 0 0 1.4427 7.7208 -1.1664 C 0 0 0 0 0 0 2.5362 5.6510 -0.4138 C 0 0 0 0 0 0 2.4312 4.3182 0.0458 C 0 0 0 0 0 0 1.1385 3.7496 0.1907 C 0 0 0 0 0 0 0.9205 2.4938 0.6366 N 0 0 0 0 0 0 0.0012 1.5676 -0.0181 C 0 0 0 0 0 0 0.6265 0.1656 -0.1161 C 0 0 0 0 0 0 1.0281 -0.2624 1.1800 O 0 0 0 0 0 0 2.0181 0.5853 1.7507 C 0 0 0 0 0 0 1.4311 1.9965 1.9128 C 0 0 0 0 0 0 3.6523 3.5287 0.2865 C 0 0 0 0 0 0 4.6773 3.7965 1.1228 C 0 0 0 0 0 0 4.8890 4.8657 2.0970 C 0 0 0 0 0 0 5.9662 4.7723 2.7159 N 0 0 0 0 0 0 6.4989 3.5759 2.1225 C 0 0 0 0 0 0 5.7966 3.0003 1.2303 N 0 0 0 0 0 0 8.0653 2.9286 2.6209 S 0 0 0 0 0 0 3.9337 5.8291 2.2647 O 0 0 0 0 0 0 0.3049 9.4508 -1.8064 H 0 0 0 0 0 0 -1.9035 8.3496 -1.5262 H 0 0 0 0 0 0 -2.0441 6.0133 -0.7349 H 0 0 0 0 0 0 2.3965 8.2138 -1.2923 H 0 0 0 0 0 0 3.5088 6.1023 -0.5381 H 0 0 0 0 0 0 -0.2549 1.9263 -1.0162 H 0 0 0 0 0 0 -0.9263 1.5222 0.5539 H 0 0 0 0 0 0 -0.0983 -0.5437 -0.5169 H 0 0 0 0 0 0 1.4816 0.1634 -0.7945 H 0 0 0 0 0 0 2.3128 0.1856 2.7216 H 0 0 0 0 0 0 2.9138 0.5979 1.1272 H 0 0 0 0 0 0 0.6067 1.9675 2.6265 H 0 0 0 0 0 0 2.1742 2.6722 2.3364 H 0 0 0 0 0 0 3.7512 2.6513 -0.3375 H 0 0 0 0 0 0 8.3290 3.8791 3.5207 H 0 0 0 0 0 0 4.2836 6.3617 2.9659 H 0 0 0 0 0 0 0.0524 4.4903 -0.1241 N 0 3 0 0 0 0 -0.8706 4.0784 -0.0022 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 40 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 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 40 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03857808 > 26.4403 > 0.000119694 > 1 > ZINC03857808-1223 $$$$ ZINC03857809 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.0717 -0.8690 0.9315 C 0 0 0 0 0 0 3.2033 -0.0844 0.6299 C 0 0 0 0 0 0 3.0596 1.2970 0.3827 C 0 0 0 0 0 0 1.7842 1.8859 0.4391 C 0 0 0 0 0 0 0.6462 1.1035 0.7403 C 0 0 0 0 0 0 0.7923 -0.2778 0.9873 C 0 0 0 0 0 0 -0.6163 1.7273 0.7895 C 0 0 0 0 0 0 -0.7355 3.1172 0.5456 C 0 0 0 0 0 0 0.4437 3.8425 0.2231 C 0 0 0 0 0 0 0.4495 5.1582 -0.0810 N 0 0 0 0 0 0 -0.2731 5.6938 -1.2338 C 0 0 0 0 0 0 -0.8552 7.0820 -0.9215 C 0 0 0 0 0 0 0.1922 7.9331 -0.4728 O 0 0 0 0 0 0 0.7930 7.4644 0.7280 C 0 0 0 0 0 0 1.4303 6.0886 0.4717 C 0 0 0 0 0 0 -2.0508 3.7939 0.6116 C 0 0 0 0 0 0 -3.2656 3.2692 0.3493 C 0 0 0 0 0 0 -4.5527 3.9419 0.4363 C 0 0 0 0 0 0 -5.5161 3.2253 0.1009 N 0 0 0 0 0 0 -4.8235 2.0096 -0.2289 C 0 0 0 0 0 0 -3.5548 1.9963 -0.1019 N 0 0 0 0 0 0 -5.7027 0.5836 -0.7890 S 0 0 0 0 0 0 -4.5866 5.2435 0.8554 O 0 0 0 0 0 0 2.1892 -1.9294 1.1194 H 0 0 0 0 0 0 4.1820 -0.5453 0.5880 H 0 0 0 0 0 0 3.9427 1.8751 0.1525 H 0 0 0 0 0 0 -0.0663 -0.8929 1.2180 H 0 0 0 0 0 0 -1.4849 1.1378 1.0372 H 0 0 0 0 0 0 0.4216 5.7704 -2.0713 H 0 0 0 0 0 0 -1.0647 5.0167 -1.5559 H 0 0 0 0 0 0 -1.6436 7.0210 -0.1691 H 0 0 0 0 0 0 -1.3046 7.5123 -1.8171 H 0 0 0 0 0 0 0.0501 7.4115 1.5260 H 0 0 0 0 0 0 1.5527 8.1782 1.0485 H 0 0 0 0 0 0 1.8422 5.6943 1.4020 H 0 0 0 0 0 0 2.2600 6.1893 -0.2289 H 0 0 0 0 0 0 -2.0287 4.8160 0.9642 H 0 0 0 0 0 0 -6.9157 1.1396 -0.7325 H 0 0 0 0 0 0 -5.5100 5.4525 0.8628 H 0 0 0 0 0 0 1.6343 3.2023 0.2000 N 0 3 0 0 0 0 2.4694 3.7319 -0.0411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 40 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 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 40 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03857809 > 20.1769 > 0.000119928 > 1 > ZINC03857809-1224 $$$$ ZINC03857845 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.0857 -2.4547 5.7328 C 0 0 0 0 0 0 2.7119 -2.7188 4.4977 C 0 0 0 0 0 0 2.4138 -1.9250 3.3705 C 0 0 0 0 0 0 1.4907 -0.8707 3.4845 C 0 0 0 0 0 0 0.8605 -0.6011 4.7217 C 0 0 0 0 0 0 1.1597 -1.3969 5.8475 C 0 0 0 0 0 0 -0.0612 0.4620 4.7989 C 0 0 0 0 0 0 -0.3339 1.2455 3.6545 C 0 0 0 0 0 0 0.3339 0.9319 2.4417 C 0 0 0 0 0 0 0.1599 1.6271 1.2938 N 0 0 0 0 0 0 -0.0416 0.9719 0.0010 C 0 0 0 0 0 0 -1.1696 1.6462 -0.8022 C 0 0 0 0 0 0 -0.9290 3.1567 -0.9440 C 0 0 0 0 0 0 -0.7174 3.7899 0.4391 C 0 0 0 0 0 0 0.4045 3.0689 1.2075 C 0 0 0 0 0 0 -1.3499 2.3115 3.7191 C 0 0 0 0 0 0 -1.4023 3.3796 4.5425 C 0 0 0 0 0 0 -0.4728 3.8803 5.5538 C 0 0 0 0 0 0 -0.8534 4.9294 6.1081 N 0 0 0 0 0 0 -2.1024 5.1384 5.4270 C 0 0 0 0 0 0 -2.4366 4.2904 4.5389 N 0 0 0 0 0 0 -3.1282 6.5255 5.8077 S 0 0 0 0 0 0 0.6942 3.2101 5.7945 O 0 0 0 0 0 0 2.3194 -3.0686 6.5941 H 0 0 0 0 0 0 3.4216 -3.5322 4.4172 H 0 0 0 0 0 0 2.9074 -2.1479 2.4357 H 0 0 0 0 0 0 0.6883 -1.2066 6.8015 H 0 0 0 0 0 0 -0.5628 0.6776 5.7300 H 0 0 0 0 0 0 -0.2812 -0.0827 0.1477 H 0 0 0 0 0 0 0.8920 1.0076 -0.5619 H 0 0 0 0 0 0 -1.2521 1.1873 -1.7888 H 0 0 0 0 0 0 -2.1265 1.4748 -0.3063 H 0 0 0 0 0 0 -0.0548 3.3360 -1.5721 H 0 0 0 0 0 0 -1.7732 3.6282 -1.4501 H 0 0 0 0 0 0 -0.4759 4.8485 0.3316 H 0 0 0 0 0 0 -1.6462 3.7470 1.0105 H 0 0 0 0 0 0 1.3562 3.2241 0.6975 H 0 0 0 0 0 0 0.5233 3.5062 2.1994 H 0 0 0 0 0 0 -2.1855 2.1756 3.0466 H 0 0 0 0 0 0 -2.3306 7.0336 6.7501 H 0 0 0 0 0 0 1.1275 3.7540 6.4377 H 0 0 0 0 0 0 1.1997 -0.1066 2.4143 N 0 3 0 0 0 0 1.6815 -0.3132 1.5420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 42 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 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 42 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03857845 > 35.9064 > 8.12455e-05 > 1 > ZINC03857845-1225 $$$$ ZINC03857847 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.9632 4.0904 0.9993 C 0 0 0 0 0 0 4.7510 4.6190 0.2499 C 0 0 0 0 0 0 4.7364 5.9639 -0.1769 C 0 0 0 0 0 0 3.6266 6.4765 -0.8719 C 0 0 0 0 0 0 2.5255 5.6455 -1.1433 C 0 0 0 0 0 0 2.5395 4.3021 -0.7160 C 0 0 0 0 0 0 3.6497 3.7658 -0.0136 C 0 0 0 0 0 0 3.6703 2.4796 0.3951 N 0 0 0 0 0 0 2.6135 1.6853 0.1469 C 0 0 0 0 0 0 1.4651 2.1265 -0.5530 C 0 0 0 0 0 0 1.4429 3.4653 -0.9892 C 0 0 0 0 0 0 0.3553 1.2098 -0.8796 C 0 0 0 0 0 0 -0.9762 1.3678 -0.7154 C 0 0 0 0 0 0 -1.7795 2.4206 -0.0870 C 0 0 0 0 0 0 -3.0091 2.1978 -0.1104 N 0 0 0 0 0 0 -3.0160 0.9295 -0.7855 C 0 0 0 0 0 0 -1.9010 0.4328 -1.1344 N 0 0 0 0 0 0 -4.5363 0.0906 -1.1130 S 0 0 0 0 0 0 -1.1695 3.5057 0.4771 O 0 0 0 0 0 0 2.7107 0.4250 0.6181 N 0 0 0 0 0 0 1.7839 -0.0872 1.6256 C 0 0 0 0 0 0 1.5831 -1.6046 1.4685 C 0 0 0 0 0 0 2.8441 -2.2640 1.5323 O 0 0 0 0 0 0 3.7152 -1.8331 0.4903 C 0 0 0 0 0 0 3.9691 -0.3181 0.6016 C 0 0 0 0 0 0 6.4081 3.2581 0.4528 H 0 0 0 0 0 0 6.7257 4.8572 1.1341 H 0 0 0 0 0 0 5.6662 3.7272 1.9838 H 0 0 0 0 0 0 5.5787 6.6092 0.0275 H 0 0 0 0 0 0 3.6221 7.5085 -1.1964 H 0 0 0 0 0 0 1.6744 6.0420 -1.6774 H 0 0 0 0 0 0 0.5944 3.8423 -1.5388 H 0 0 0 0 0 0 0.6780 0.3021 -1.3694 H 0 0 0 0 0 0 -5.3185 1.0189 -0.5586 H 0 0 0 0 0 0 -1.8834 3.9821 0.8696 H 0 0 0 0 0 0 2.1956 0.1279 2.6124 H 0 0 0 0 0 0 0.8237 0.4262 1.5800 H 0 0 0 0 0 0 1.0832 -1.8337 0.5257 H 0 0 0 0 0 0 0.9444 -1.9829 2.2667 H 0 0 0 0 0 0 3.2841 -2.0805 -0.4812 H 0 0 0 0 0 0 4.6567 -2.3773 0.5665 H 0 0 0 0 0 0 4.5882 0.0150 -0.2328 H 0 0 0 0 0 0 4.5235 -0.0937 1.5137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 17 1 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 18 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03857847 > -0.242675 > 8.69242e-05 > 1 > ZINC03857847-1226 $$$$ ZINC03858004 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.1919 5.0332 -1.5874 C 0 0 0 0 0 0 -3.6132 5.0574 -0.1683 C 0 0 0 0 0 0 -2.1628 5.0330 -0.1891 N 0 0 0 0 0 0 -1.3979 3.8748 -0.2641 C 0 0 0 0 0 0 -0.0703 4.2108 -0.2739 C 0 0 0 0 0 0 0.0155 5.6373 -0.1922 C 0 0 0 0 0 0 -1.3194 6.1395 -0.1453 C 0 0 0 0 0 0 -1.5825 7.5213 -0.0712 C 0 0 0 0 0 0 -0.5125 8.4349 -0.0375 C 0 0 0 0 0 0 0.8130 7.9621 -0.0794 C 0 0 0 0 0 0 1.0718 6.5782 -0.1570 C 0 0 0 0 0 0 1.0975 3.3116 -0.3424 C 0 0 0 0 0 0 1.3128 2.1633 -1.0416 C 0 0 0 0 0 0 0.3976 1.6246 -2.0749 C 0 0 0 0 0 0 -0.5812 2.2430 -2.4855 O 0 0 0 0 0 0 0.6507 0.3713 -2.6139 N 0 0 0 0 0 0 1.7306 -0.2554 -2.2909 C 0 0 0 0 0 0 2.7190 0.2174 -1.4094 N 0 0 0 0 0 0 2.5657 1.4205 -0.7944 C 0 0 0 0 0 0 3.4465 1.8519 -0.0428 O 0 0 0 0 0 0 3.9323 -0.5950 -1.1500 C 0 0 0 0 0 0 5.0490 -0.3125 -2.1711 C 0 0 0 0 0 0 1.9704 -1.8750 -3.0898 S 0 0 0 0 0 0 -3.8585 5.8981 -2.1620 H 0 0 0 0 0 0 -3.8812 4.1367 -2.1251 H 0 0 0 0 0 0 -5.2816 5.0479 -1.5648 H 0 0 0 0 0 0 -3.9698 4.1984 0.4015 H 0 0 0 0 0 0 -3.9483 5.9465 0.3669 H 0 0 0 0 0 0 -1.8675 2.9028 -0.3085 H 0 0 0 0 0 0 -2.6003 7.8771 -0.0429 H 0 0 0 0 0 0 -0.7069 9.4970 0.0192 H 0 0 0 0 0 0 1.6356 8.6635 -0.0545 H 0 0 0 0 0 0 2.0907 6.2235 -0.1934 H 0 0 0 0 0 0 1.8611 3.6091 0.3636 H 0 0 0 0 0 0 4.3235 -0.3943 -0.1507 H 0 0 0 0 0 0 3.7155 -1.6614 -1.1052 H 0 0 0 0 0 0 5.3450 0.7373 -2.1496 H 0 0 0 0 0 0 5.9358 -0.9060 -1.9470 H 0 0 0 0 0 0 4.7408 -0.5530 -3.1886 H 0 0 0 0 0 0 0.8379 -1.8566 -3.7979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 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 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03858004 > 30.1491 > 5.78626e-05 > 1 > ZINC03858004-1227 $$$$ ZINC03858012 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 5.6035 5.4942 -0.7131 C 0 0 0 0 0 0 5.0107 4.1539 -0.4209 C 0 0 0 0 0 0 3.7103 3.7925 -0.2041 C 0 0 0 0 0 0 3.6985 2.3929 0.0383 C 0 0 0 0 0 0 4.9736 1.9127 -0.0565 C 0 0 0 0 0 0 5.7887 3.0039 -0.3321 N 0 0 0 0 0 0 7.1869 2.9532 -0.4986 C 0 0 0 0 0 0 7.7304 2.5675 -1.7501 C 0 0 0 0 0 0 9.1308 2.5105 -1.9358 C 0 0 0 0 0 0 9.9484 2.8472 -0.8447 C 0 0 0 0 0 0 9.4179 3.2226 0.3733 C 0 0 0 0 0 0 8.0316 3.2873 0.5850 C 0 0 0 0 0 0 10.4239 3.4915 1.2437 O 0 0 0 0 0 0 11.6156 3.2720 0.5332 C 0 0 0 0 0 0 11.3031 2.8689 -0.7758 O 0 0 0 0 0 0 5.5214 0.5284 0.0938 C 0 0 0 0 0 0 2.5076 1.5655 0.2844 C 0 0 0 0 0 0 1.4936 1.7093 1.1805 C 0 0 0 0 0 0 1.3914 2.7149 2.2826 C 0 0 0 0 0 0 0.4010 2.8286 3.0545 N 0 0 0 0 0 0 -0.6791 1.9054 2.8210 C 0 0 0 0 0 0 -0.7384 0.9783 1.9460 N 0 0 0 0 0 0 0.3383 0.7887 1.0713 C 0 0 0 0 0 0 0.2927 -0.1221 0.2425 O 0 0 0 0 0 0 -2.0888 2.0676 3.8740 S 0 0 0 0 0 0 2.4818 3.5170 2.4729 O 0 0 0 0 0 0 6.1563 5.4798 -1.6526 H 0 0 0 0 0 0 4.8262 6.2540 -0.7939 H 0 0 0 0 0 0 6.2869 5.7981 0.0799 H 0 0 0 0 0 0 2.8606 4.4593 -0.2118 H 0 0 0 0 0 0 7.0662 2.3173 -2.5645 H 0 0 0 0 0 0 9.5604 2.2191 -2.8826 H 0 0 0 0 0 0 7.6228 3.5806 1.5404 H 0 0 0 0 0 0 12.1988 4.1932 0.5033 H 0 0 0 0 0 0 12.1977 2.4929 1.0271 H 0 0 0 0 0 0 5.9194 0.1642 -0.8531 H 0 0 0 0 0 0 6.3234 0.5056 0.8318 H 0 0 0 0 0 0 4.7502 -0.1675 0.4232 H 0 0 0 0 0 0 2.4206 0.7794 -0.4512 H 0 0 0 0 0 0 -2.7793 1.0674 3.3222 H 0 0 0 0 0 0 2.2436 4.0449 3.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03858012 > -3.28252 > 0.000164324 > 1 > ZINC03858012-1228 $$$$ ZINC03858117 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2500 -2.2627 -1.8447 C 0 0 0 0 0 0 -1.1507 -2.3330 -0.6392 C 0 0 0 0 0 0 -2.2114 -3.2035 -0.5790 C 0 0 0 0 0 0 -3.1126 -3.0151 0.8932 S 0 0 0 0 0 0 -2.0504 -1.7466 1.4659 C 0 0 0 0 0 0 -1.0356 -1.5240 0.5515 C 0 0 0 0 0 0 0.0362 -0.5034 0.8015 C 0 0 0 0 0 0 -0.1605 0.5492 1.4021 O 0 0 0 0 0 0 1.2610 -0.8494 0.4260 N 0 0 0 0 0 0 -2.2325 -1.0708 2.6349 N 0 0 0 0 0 0 -3.0235 -1.3588 3.6815 C 0 0 0 0 0 0 -3.6662 -2.3997 3.7977 O 0 0 0 0 0 0 -2.9420 -0.3048 4.6808 C 0 0 0 0 0 0 -3.9008 -0.0063 5.5868 C 0 0 0 0 0 0 -5.2667 -0.5402 5.7576 C 0 0 0 0 0 0 -6.1035 -0.8693 4.6662 C 0 0 0 0 0 0 -7.3983 -1.3800 4.8834 C 0 0 0 0 0 0 -7.8718 -1.5646 6.1945 C 0 0 0 0 0 0 -7.0497 -1.2378 7.2878 C 0 0 0 0 0 0 -5.7544 -0.7284 7.0689 C 0 0 0 0 0 0 -9.1168 -2.0525 6.4047 F 0 0 0 0 0 0 -2.6442 -4.2120 -1.5930 C 0 0 0 0 0 0 0.6349 -2.8854 -1.7159 H 0 0 0 0 0 0 -0.7558 -2.6032 -2.7483 H 0 0 0 0 0 0 0.0770 -1.2425 -2.0469 H 0 0 0 0 0 0 1.4109 -1.7522 0.0075 H 0 0 0 0 0 0 2.0173 -0.2129 0.6169 H 0 0 0 0 0 0 -1.6999 -0.2138 2.7062 H 0 0 0 0 0 0 -2.0302 0.2723 4.7317 H 0 0 0 0 0 0 -3.6535 0.7786 6.2862 H 0 0 0 0 0 0 -5.7601 -0.7338 3.6516 H 0 0 0 0 0 0 -8.0286 -1.6339 4.0445 H 0 0 0 0 0 0 -7.4152 -1.3828 8.2932 H 0 0 0 0 0 0 -5.1309 -0.4887 7.9175 H 0 0 0 0 0 0 -1.8082 -4.8396 -1.9019 H 0 0 0 0 0 0 -3.4183 -4.8667 -1.1912 H 0 0 0 0 0 0 -3.0500 -3.7221 -2.4782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 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 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 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03858117 > -8.0245 > 0.00012359 > 1 > ZINC03858117-1229 $$$$ ZINC03858385 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.0136 -4.0533 1.4134 C 0 0 0 0 0 0 -2.2113 -2.7083 1.0062 O 0 0 0 0 0 0 -1.1378 -2.0286 0.4724 C 0 0 0 0 0 0 0.1673 -2.5684 0.3048 C 0 0 0 0 0 0 1.2233 -1.8007 -0.2555 C 0 0 0 0 0 0 0.9776 -0.4623 -0.6548 C 0 0 0 0 0 0 -0.3143 0.0548 -0.4829 C 0 0 0 0 0 0 -1.3324 -0.6992 0.0605 C 0 0 0 0 0 0 -2.4673 0.0448 0.1089 O 0 0 0 0 0 0 -2.1323 1.2977 -0.4271 C 0 0 0 0 0 0 -0.7764 1.2922 -0.7943 O 0 0 0 0 0 0 2.5555 -2.4238 -0.3647 C 0 0 0 0 0 0 3.7606 -1.8177 -0.3311 C 0 0 0 0 0 0 5.0262 -2.4883 -0.4946 C 0 0 0 0 0 0 5.2281 -3.6847 -0.7076 O 0 0 0 0 0 0 5.9477 -1.5111 -0.3660 N 0 0 0 0 0 0 5.3657 -0.3139 -0.1297 C 0 0 0 0 0 0 5.9198 0.7670 0.0483 O 0 0 0 0 0 0 4.0489 -0.4949 -0.1083 N 0 0 0 0 0 0 7.3600 -1.7154 -0.4630 C 0 0 0 0 0 0 7.9848 -2.7804 0.2312 C 0 0 0 0 0 0 9.3754 -2.9806 0.1335 C 0 0 0 0 0 0 10.1588 -2.1198 -0.6566 C 0 0 0 0 0 0 9.5506 -1.0580 -1.3503 C 0 0 0 0 0 0 8.1600 -0.8563 -1.2558 C 0 0 0 0 0 0 11.8614 -2.3660 -0.7744 Cl 0 0 0 0 0 0 -1.7125 -4.6834 0.5755 H 0 0 0 0 0 0 -1.2680 -4.1240 2.2065 H 0 0 0 0 0 0 -2.9497 -4.4513 1.8051 H 0 0 0 0 0 0 0.3810 -3.5813 0.6095 H 0 0 0 0 0 0 1.7382 0.1549 -1.1066 H 0 0 0 0 0 0 -2.3080 2.0730 0.3197 H 0 0 0 0 0 0 -2.7496 1.4960 -1.3042 H 0 0 0 0 0 0 2.5480 -3.4913 -0.5451 H 0 0 0 0 0 0 3.3591 0.2128 0.0848 H 0 0 0 0 0 0 7.4034 -3.4554 0.8429 H 0 0 0 0 0 0 9.8429 -3.7967 0.6644 H 0 0 0 0 0 0 10.1529 -0.3964 -1.9552 H 0 0 0 0 0 0 7.7155 -0.0329 -1.7965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 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 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03858385 > 44.9298 > 5.52521e-05 > 1 > ZINC03858385-1230 $$$$ ZINC03858391 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.9217 -4.7017 -0.2702 C 0 0 0 0 0 0 2.2439 -3.2153 -0.3397 C 0 0 0 0 0 0 3.3439 -2.8594 -0.7533 O 0 0 0 0 0 0 1.2625 -2.3854 0.0533 N 0 0 0 0 0 0 1.2561 -0.9649 0.1136 C 0 0 0 0 0 0 0.0012 -0.3249 0.1796 C 0 0 0 0 0 0 -0.0841 1.0779 0.2630 C 0 0 0 0 0 0 1.0843 1.8683 0.2993 C 0 0 0 0 0 0 2.3385 1.2282 0.2363 C 0 0 0 0 0 0 2.4289 -0.1742 0.1496 C 0 0 0 0 0 0 1.0463 3.3386 0.3826 C 0 0 0 0 0 0 0.2864 4.1532 1.1494 C 0 0 0 0 0 0 -0.6403 3.7932 2.2212 C 0 0 0 0 0 0 -0.8617 2.6522 2.6261 O 0 0 0 0 0 0 -1.2367 4.8821 2.7616 N 0 0 0 0 0 0 -0.8647 6.1016 2.2854 C 0 0 0 0 0 0 -1.3870 7.6207 2.7445 S 0 0 0 0 0 0 0.3206 5.8981 1.0389 S 0 0 0 0 0 0 -2.2215 4.7285 3.8549 C 0 0 0 0 0 0 -1.5481 4.6626 5.2145 C 0 0 0 0 0 0 -1.7607 5.5389 6.2074 C 0 0 0 0 0 0 1.0917 -4.9454 -0.9332 H 0 0 0 0 0 0 2.7860 -5.2912 -0.5782 H 0 0 0 0 0 0 1.6601 -4.9909 0.7475 H 0 0 0 0 0 0 0.3951 -2.8318 0.3021 H 0 0 0 0 0 0 -0.9120 -0.9011 0.1621 H 0 0 0 0 0 0 -1.0584 1.5419 0.3005 H 0 0 0 0 0 0 3.2475 1.8113 0.2631 H 0 0 0 0 0 0 3.4112 -0.6214 0.1221 H 0 0 0 0 0 0 1.6851 3.8253 -0.3402 H 0 0 0 0 0 0 -2.9766 5.5153 3.8464 H 0 0 0 0 0 0 -2.7954 3.8093 3.7224 H 0 0 0 0 0 0 -0.8604 3.8419 5.3702 H 0 0 0 0 0 0 -2.4403 6.3711 6.0880 H 0 0 0 0 0 0 -1.2554 5.4383 7.1571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03858391 > 7.30271 > 9.80044e-05 > 1 > ZINC03858391-1231 $$$$ ZINC03858392 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8404 1.7846 -0.7029 C 0 0 0 0 0 0 -0.8392 0.3634 -0.1567 C 0 0 0 0 0 0 -1.3084 0.1501 0.9573 O 0 0 0 0 0 0 -0.3208 -0.5739 -0.9692 N 0 0 0 0 0 0 -0.1717 -1.9727 -0.7575 C 0 0 0 0 0 0 -0.2460 -2.5925 0.5123 C 0 0 0 0 0 0 -0.0703 -3.9838 0.6386 C 0 0 0 0 0 0 0.1860 -4.7858 -0.4951 C 0 0 0 0 0 0 0.2695 -4.1632 -1.7572 C 0 0 0 0 0 0 0.0957 -2.7721 -1.8880 C 0 0 0 0 0 0 0.4029 -6.2413 -0.4184 C 0 0 0 0 0 0 0.9528 -6.9585 0.5858 C 0 0 0 0 0 0 1.0756 -8.4079 0.5477 C 0 0 0 0 0 0 0.6842 -9.1144 -0.3830 O 0 0 0 0 0 0 1.6799 -8.9005 1.6535 N 0 0 0 0 0 0 2.0944 -8.0034 2.5904 C 0 0 0 0 0 0 2.8786 -8.2773 4.0398 S 0 0 0 0 0 0 1.6890 -6.3986 2.0752 S 0 0 0 0 0 0 1.8948 -10.3561 1.8001 C 0 0 0 0 0 0 3.1876 -10.8038 1.1409 C 0 0 0 0 0 0 4.2079 -11.3817 1.7921 C 0 0 0 0 0 0 0.1741 2.1081 -0.9352 H 0 0 0 0 0 0 -1.4490 1.8484 -1.6047 H 0 0 0 0 0 0 -1.2545 2.4730 0.0346 H 0 0 0 0 0 0 -0.0323 -0.2409 -1.8743 H 0 0 0 0 0 0 -0.4346 -2.0227 1.4096 H 0 0 0 0 0 0 -0.1599 -4.4216 1.6202 H 0 0 0 0 0 0 0.4739 -4.7541 -2.6385 H 0 0 0 0 0 0 0.1660 -2.3283 -2.8702 H 0 0 0 0 0 0 0.0205 -6.7932 -1.2674 H 0 0 0 0 0 0 1.8734 -10.6747 2.8430 H 0 0 0 0 0 0 1.0755 -10.9091 1.3365 H 0 0 0 0 0 0 3.2643 -10.6409 0.0741 H 0 0 0 0 0 0 5.1032 -11.6846 1.2687 H 0 0 0 0 0 0 4.1667 -11.5600 2.8575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03858392 > 3.08549 > 0.000102479 > 1 > ZINC03858392-1232 $$$$ ZINC03858492 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 10.1062 -2.4359 -0.6090 C 0 0 0 0 0 0 8.7515 -1.7773 -0.5835 C 0 0 0 0 0 0 8.6094 -0.4137 -0.6644 C 0 0 0 0 0 0 6.9381 0.0563 -0.6843 S 0 0 0 0 0 0 6.3943 -1.6043 -0.5735 C 0 0 0 0 0 0 7.4810 -2.4577 -0.4903 C 0 0 0 0 0 0 7.3049 -3.9424 -0.3559 C 0 0 0 0 0 0 6.3801 -4.5626 -0.8727 O 0 0 0 0 0 0 8.1569 -4.5534 0.4576 N 0 0 0 0 0 0 5.0849 -1.9822 -0.5895 N 0 0 0 0 0 0 3.9699 -1.2467 -0.4471 C 0 0 0 0 0 0 3.9598 -0.0350 -0.2431 O 0 0 0 0 0 0 2.7918 -2.0895 -0.5863 C 0 0 0 0 0 0 1.5652 -1.8171 -0.0849 C 0 0 0 0 0 0 1.1005 -0.7161 0.7874 C 0 0 0 0 0 0 1.8708 -0.2690 1.8860 C 0 0 0 0 0 0 1.4158 0.7782 2.7101 C 0 0 0 0 0 0 0.1774 1.3913 2.4484 C 0 0 0 0 0 0 -0.6017 0.9529 1.3617 C 0 0 0 0 0 0 -0.1472 -0.0935 0.5348 C 0 0 0 0 0 0 -1.1452 -0.5933 -0.7866 Cl 0 0 0 0 0 0 9.6769 0.6283 -0.7496 C 0 0 0 0 0 0 10.8475 -1.8173 -1.1151 H 0 0 0 0 0 0 10.4758 -2.6231 0.3989 H 0 0 0 0 0 0 10.0853 -3.3841 -1.1467 H 0 0 0 0 0 0 8.8593 -4.0116 0.9325 H 0 0 0 0 0 0 8.0447 -5.5420 0.6114 H 0 0 0 0 0 0 4.9418 -2.9751 -0.7196 H 0 0 0 0 0 0 2.8860 -2.9966 -1.1657 H 0 0 0 0 0 0 0.7938 -2.5344 -0.3238 H 0 0 0 0 0 0 2.8241 -0.7271 2.1028 H 0 0 0 0 0 0 2.0222 1.1124 3.5395 H 0 0 0 0 0 0 -0.1729 2.1973 3.0765 H 0 0 0 0 0 0 -1.5524 1.4217 1.1559 H 0 0 0 0 0 0 10.1824 0.5870 -1.7145 H 0 0 0 0 0 0 9.2594 1.6293 -0.6359 H 0 0 0 0 0 0 10.4221 0.4900 0.0337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 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 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03858492 > -1.09567 > 6.27712e-05 > 1 > ZINC03858492-1233 $$$$ ZINC03858565 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.0900 5.0666 -3.0956 C 0 0 0 0 0 0 -1.8729 3.6897 -3.3693 O 0 0 0 0 0 0 -0.7021 3.1072 -2.9301 C 0 0 0 0 0 0 0.3534 3.8461 -2.3286 C 0 0 0 0 0 0 1.5010 3.1601 -1.8938 C 0 0 0 0 0 0 1.6168 1.7960 -2.0925 C 0 0 0 0 0 0 0.6042 1.0323 -2.6922 C 0 0 0 0 0 0 -0.5783 1.7013 -3.1109 C 0 0 0 0 0 0 -1.6428 1.0559 -3.7058 O 0 0 0 0 0 0 -1.5654 -0.3483 -3.8972 C 0 0 0 0 0 0 2.8692 1.3825 -1.6309 N 0 0 0 0 0 0 3.5809 2.4088 -1.1465 C 0 0 0 0 0 0 4.7252 2.3190 -0.7108 O 0 0 0 0 0 0 2.7419 3.6010 -1.2485 C 0 0 0 0 0 0 3.1529 4.8088 -0.8068 C 0 0 0 0 0 0 2.3657 6.0485 -0.7427 C 0 0 0 0 0 0 1.1253 6.0733 -0.0689 C 0 0 0 0 0 0 0.3710 7.2599 -0.0026 C 0 0 0 0 0 0 0.8622 8.4397 -0.5911 C 0 0 0 0 0 0 2.1078 8.4298 -1.2469 C 0 0 0 0 0 0 2.8569 7.2402 -1.3226 C 0 0 0 0 0 0 4.0532 7.2522 -1.9760 O 0 0 0 0 0 0 -1.1586 7.2632 0.7924 Cl 0 0 0 0 0 0 -3.0832 5.3492 -3.4443 H 0 0 0 0 0 0 -2.0454 5.2755 -2.0256 H 0 0 0 0 0 0 -1.3677 5.6952 -3.6179 H 0 0 0 0 0 0 0.2950 4.9146 -2.2151 H 0 0 0 0 0 0 0.7444 -0.0290 -2.8238 H 0 0 0 0 0 0 -0.7380 -0.6161 -4.5557 H 0 0 0 0 0 0 -1.4603 -0.8755 -2.9481 H 0 0 0 0 0 0 -2.4851 -0.6970 -4.3668 H 0 0 0 0 0 0 3.2061 0.4346 -1.6831 H 0 0 0 0 0 0 4.1340 4.8713 -0.3544 H 0 0 0 0 0 0 0.7420 5.1756 0.3940 H 0 0 0 0 0 0 0.2852 9.3512 -0.5380 H 0 0 0 0 0 0 2.4882 9.3352 -1.6972 H 0 0 0 0 0 0 4.4521 6.3962 -2.0242 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03858565 > 19.3298 > 9.8697e-05 > 1 > ZINC03858565-1234 $$$$ ZINC03858571 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.1848 4.8316 -2.7257 C 0 0 0 0 0 0 -0.8792 3.4539 -2.8886 O 0 0 0 0 0 0 0.2293 2.9446 -2.2444 C 0 0 0 0 0 0 1.1684 3.7606 -1.5562 C 0 0 0 0 0 0 2.2560 3.1477 -0.9095 C 0 0 0 0 0 0 2.4322 1.7777 -0.9865 C 0 0 0 0 0 0 1.5368 0.9387 -1.6667 C 0 0 0 0 0 0 0.4121 1.5347 -2.2999 C 0 0 0 0 0 0 -0.5386 0.8122 -2.9910 O 0 0 0 0 0 0 -0.4008 -0.5987 -3.0623 C 0 0 0 0 0 0 3.6133 1.4413 -0.3199 N 0 0 0 0 0 0 4.2218 2.5231 0.1837 C 0 0 0 0 0 0 5.2921 2.5039 0.7848 O 0 0 0 0 0 0 3.3782 3.6757 -0.1262 C 0 0 0 0 0 0 3.6919 4.9244 0.2808 C 0 0 0 0 0 0 2.8765 6.1398 0.1425 C 0 0 0 0 0 0 1.5438 6.1643 0.6077 C 0 0 0 0 0 0 0.7616 7.3265 0.4754 C 0 0 0 0 0 0 1.3131 8.4851 -0.1009 C 0 0 0 0 0 0 2.6481 8.4777 -0.5473 C 0 0 0 0 0 0 3.4267 7.3107 -0.4272 C 0 0 0 0 0 0 4.7114 7.3237 -0.8824 O 0 0 0 0 0 0 -1.1576 7.3224 1.0993 Br 0 0 0 0 0 0 -1.2987 5.0967 -1.6733 H 0 0 0 0 0 0 -0.4208 5.4651 -3.1781 H 0 0 0 0 0 0 -2.1293 5.0506 -3.2234 H 0 0 0 0 0 0 1.0689 4.8317 -1.5360 H 0 0 0 0 0 0 1.7204 -0.1237 -1.6968 H 0 0 0 0 0 0 0.5196 -0.8843 -3.5732 H 0 0 0 0 0 0 -0.4225 -1.0526 -2.0707 H 0 0 0 0 0 0 -1.2340 -1.0115 -3.6311 H 0 0 0 0 0 0 3.9768 0.5043 -0.2521 H 0 0 0 0 0 0 4.5948 5.0496 0.8642 H 0 0 0 0 0 0 1.1095 5.2848 1.0601 H 0 0 0 0 0 0 0.7121 9.3769 -0.1990 H 0 0 0 0 0 0 3.0750 9.3667 -0.9885 H 0 0 0 0 0 0 5.1334 6.4801 -0.8149 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03858571 > 19.1256 > 0.000129458 > 1 > ZINC03858571-1235 $$$$ ZINC03858612 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8025 9.4912 -0.0799 C 0 0 0 0 0 0 -0.3860 9.5715 -0.1254 O 0 0 0 0 0 0 0.3389 8.3974 -0.1304 C 0 0 0 0 0 0 -0.2458 7.1141 -0.0111 C 0 0 0 0 0 0 0.5611 5.9632 -0.0115 C 0 0 0 0 0 0 1.9589 6.0670 -0.1552 C 0 0 0 0 0 0 2.5593 7.3398 -0.2760 C 0 0 0 0 0 0 1.7447 8.5035 -0.2471 C 0 0 0 0 0 0 2.3067 9.7519 -0.3224 O 0 0 0 0 0 0 2.5518 10.3251 0.9508 C 0 0 0 0 0 0 3.9319 7.3879 -0.3883 O 0 0 0 0 0 0 4.4585 8.2398 -1.3962 C 0 0 0 0 0 0 2.7954 4.8591 -0.1474 C 0 0 0 0 0 0 2.6637 3.7635 -0.9246 C 0 0 0 0 0 0 1.7883 3.4679 -2.0635 C 0 0 0 0 0 0 0.8373 4.2336 -2.7660 C 0 0 0 0 0 0 0.1599 3.6300 -3.8489 C 0 0 0 0 0 0 0.4432 2.2947 -4.2255 C 0 0 0 0 0 0 1.4177 1.5429 -3.5319 C 0 0 0 0 0 0 2.0719 2.1684 -2.4575 C 0 0 0 0 0 0 3.0871 1.6673 -1.6413 N 0 0 0 0 0 0 3.4872 2.5702 -0.7357 C 0 0 0 0 0 0 4.3775 2.3759 0.0872 O 0 0 0 0 0 0 -1.2231 4.6849 -4.8726 Br 0 0 0 0 0 0 -2.1987 8.9337 -0.9297 H 0 0 0 0 0 0 -2.1458 9.0317 0.8479 H 0 0 0 0 0 0 -2.2203 10.4970 -0.1228 H 0 0 0 0 0 0 -1.3117 6.9847 0.0933 H 0 0 0 0 0 0 0.1016 4.9914 0.0967 H 0 0 0 0 0 0 3.0174 11.3026 0.8276 H 0 0 0 0 0 0 1.6264 10.4625 1.5117 H 0 0 0 0 0 0 3.2277 9.7024 1.5389 H 0 0 0 0 0 0 3.7916 8.3304 -2.2553 H 0 0 0 0 0 0 4.6650 9.2339 -0.9999 H 0 0 0 0 0 0 5.4027 7.8297 -1.7539 H 0 0 0 0 0 0 3.5459 4.8390 0.6318 H 0 0 0 0 0 0 0.6291 5.2598 -2.5092 H 0 0 0 0 0 0 -0.0850 1.8551 -5.0589 H 0 0 0 0 0 0 1.6509 0.5297 -3.8254 H 0 0 0 0 0 0 3.4873 0.7479 -1.7357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 22 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 37 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 M END > ZINC03858612 > 36.4795 > 7.80554e-05 > 1 > ZINC03858612-1236 $$$$ ZINC03858651 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.9811 0.3923 -1.1648 C 0 0 0 0 0 0 4.6740 0.6197 -0.6575 O 0 0 0 0 0 0 3.9183 -0.4689 -0.2711 C 0 0 0 0 0 0 4.3855 -1.8098 -0.3661 C 0 0 0 0 0 0 3.5323 -2.8439 0.0436 C 0 0 0 0 0 0 2.2711 -2.5886 0.5302 C 0 0 0 0 0 0 1.7772 -1.2820 0.6393 C 0 0 0 0 0 0 2.6116 -0.2074 0.2360 C 0 0 0 0 0 0 2.1412 1.1909 0.2972 C 0 0 0 0 0 0 0.8803 1.6462 0.1496 C 0 0 0 0 0 0 0.4792 3.0258 0.2700 C 0 0 0 0 0 0 1.1777 4.0003 0.5518 O 0 0 0 0 0 0 -0.8461 3.0166 0.0168 N 0 0 0 0 0 0 -1.2876 1.7678 -0.2531 C 0 0 0 0 0 0 -2.4315 1.4217 -0.5353 O 0 0 0 0 0 0 -0.2513 0.9396 -0.1718 N 0 0 0 0 0 0 -1.6770 4.1820 0.0255 C 0 0 0 0 0 0 -2.9175 4.1769 0.7092 C 0 0 0 0 0 0 -3.7358 5.3231 0.7177 C 0 0 0 0 0 0 -3.3246 6.4886 0.0441 C 0 0 0 0 0 0 -2.0945 6.5074 -0.6385 C 0 0 0 0 0 0 -1.2756 5.3619 -0.6482 C 0 0 0 0 0 0 -1.5917 7.9345 -1.4664 Cl 0 0 0 0 0 0 1.6621 -3.7563 0.8561 O 0 0 0 0 0 0 2.5889 -4.7687 0.5565 C 0 0 0 0 0 0 3.7584 -4.1821 0.0451 O 0 0 0 0 0 0 6.4391 1.3484 -1.4180 H 0 0 0 0 0 0 6.6186 -0.0915 -0.4236 H 0 0 0 0 0 0 5.9575 -0.2115 -2.0729 H 0 0 0 0 0 0 5.3642 -2.0636 -0.7412 H 0 0 0 0 0 0 0.7925 -1.1208 1.0488 H 0 0 0 0 0 0 2.9046 1.9197 0.5386 H 0 0 0 0 0 0 -0.2677 -0.0487 -0.3630 H 0 0 0 0 0 0 -3.2538 3.2919 1.2314 H 0 0 0 0 0 0 -4.6810 5.3070 1.2405 H 0 0 0 0 0 0 -3.9510 7.3688 0.0488 H 0 0 0 0 0 0 -0.3347 5.4011 -1.1778 H 0 0 0 0 0 0 2.1644 -5.4468 -0.1850 H 0 0 0 0 0 0 2.8257 -5.3283 1.4624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 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 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03858651 > 42.4193 > 5.0121e-05 > 1 > ZINC03858651-1237 $$$$ ZINC03858902 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.9642 1.6426 -7.8559 C 0 0 0 0 0 0 -4.8657 2.4223 -6.6727 O 0 0 0 0 0 0 -4.8911 3.7978 -6.7857 C 0 0 0 0 0 0 -5.0164 4.4708 -8.0334 C 0 0 0 0 0 0 -5.0205 5.8726 -8.0375 C 0 0 0 0 0 0 -4.9092 6.5978 -6.8738 C 0 0 0 0 0 0 -4.7852 5.9705 -5.6271 C 0 0 0 0 0 0 -4.7786 4.5522 -5.5810 C 0 0 0 0 0 0 -4.6204 3.8289 -4.3035 C 0 0 0 0 0 0 -3.9400 4.2243 -3.2083 C 0 0 0 0 0 0 -3.8614 3.4867 -1.9716 C 0 0 0 0 0 0 -4.3824 2.4092 -1.6806 O 0 0 0 0 0 0 -3.0781 4.2425 -1.1829 N 0 0 0 0 0 0 -2.6269 5.3372 -1.8243 C 0 0 0 0 0 0 -1.8543 6.1862 -1.3886 O 0 0 0 0 0 0 -3.1633 5.3457 -3.0408 N 0 0 0 0 0 0 -2.5931 3.8142 0.1302 C 0 0 0 0 0 0 -1.3411 2.9577 0.0382 C 0 0 0 0 0 0 -1.4487 1.5565 -0.0850 C 0 0 0 0 0 0 -0.2876 0.7654 -0.1889 C 0 0 0 0 0 0 0.9826 1.3718 -0.1737 C 0 0 0 0 0 0 1.0927 2.7702 -0.0571 C 0 0 0 0 0 0 -0.0670 3.5634 0.0468 C 0 0 0 0 0 0 2.0975 0.6110 -0.2752 F 0 0 0 0 0 0 -4.9446 7.9241 -7.1568 O 0 0 0 0 0 0 -5.0829 8.0149 -8.5520 C 0 0 0 0 0 0 -5.1279 6.7191 -9.0928 O 0 0 0 0 0 0 -4.9252 0.5854 -7.5933 H 0 0 0 0 0 0 -5.9087 1.8183 -8.3725 H 0 0 0 0 0 0 -4.1355 1.8430 -8.5364 H 0 0 0 0 0 0 -5.1056 3.9497 -8.9734 H 0 0 0 0 0 0 -4.7248 6.5736 -4.7350 H 0 0 0 0 0 0 -5.1609 2.8931 -4.2381 H 0 0 0 0 0 0 -2.9744 6.0181 -3.7660 H 0 0 0 0 0 0 -3.3744 3.2580 0.6515 H 0 0 0 0 0 0 -2.3894 4.6859 0.7550 H 0 0 0 0 0 0 -2.4216 1.0851 -0.1065 H 0 0 0 0 0 0 -0.3673 -0.3073 -0.2833 H 0 0 0 0 0 0 2.0691 3.2313 -0.0503 H 0 0 0 0 0 0 0.0246 4.6378 0.1276 H 0 0 0 0 0 0 -4.2340 8.5574 -8.9702 H 0 0 0 0 0 0 -6.0044 8.5455 -8.7951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 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 31 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 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 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03858902 > 16.1275 > 6.16509e-05 > 1 > ZINC03858902-1238 $$$$ ZINC03859029 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.7534 8.0237 5.0187 C 0 0 0 0 0 0 1.9059 7.6437 3.5438 C 0 0 0 0 0 0 0.9883 6.6096 3.2363 O 0 0 0 0 0 0 0.9396 6.1215 1.9822 C 0 0 0 0 0 0 1.6079 6.5739 1.0489 O 0 0 0 0 0 0 -0.0628 5.0278 1.8229 C 0 0 0 0 0 0 -1.3005 5.1221 2.3492 C 0 0 0 0 0 0 -2.3750 3.8767 1.7569 S 0 0 0 0 0 0 -1.0604 3.2882 0.6542 C 0 0 0 0 0 0 -1.1794 2.4095 -0.2905 N 0 0 0 0 0 0 -0.0472 2.0464 -1.0292 C 0 0 0 0 0 0 -0.1841 1.3547 -2.0387 O 0 0 0 0 0 0 1.2901 2.4745 -0.5330 C 0 0 0 0 0 0 2.3793 1.9983 -1.1997 C 0 0 0 0 0 0 3.8081 2.3331 -1.0782 C 0 0 0 0 0 0 4.8110 1.3227 -1.0356 C 0 0 0 0 0 0 6.0716 1.8496 -0.9242 C 0 0 0 0 0 0 6.0460 3.5940 -0.8854 S 0 0 0 0 0 0 4.3098 3.6080 -1.0227 C 0 0 0 0 0 0 1.3795 3.3981 0.6021 C 0 0 0 0 0 0 2.4586 3.6617 1.2593 N 0 0 0 0 0 0 0.1339 3.9156 0.9856 N 0 0 0 0 0 0 -1.9012 6.2120 3.2249 C 0 0 0 0 0 0 0.7433 8.3747 5.2305 H 0 0 0 0 0 0 1.9563 7.1696 5.6651 H 0 0 0 0 0 0 2.4483 8.8193 5.2874 H 0 0 0 0 0 0 2.9240 7.3060 3.3433 H 0 0 0 0 0 0 1.7157 8.5109 2.9096 H 0 0 0 0 0 0 2.2091 1.3207 -2.0247 H 0 0 0 0 0 0 4.5803 0.2675 -1.0809 H 0 0 0 0 0 0 7.0149 1.3248 -0.8664 H 0 0 0 0 0 0 3.7785 4.5529 -1.0468 H 0 0 0 0 0 0 3.2502 3.1929 0.8229 H 0 0 0 0 0 0 -2.9790 6.0825 3.3265 H 0 0 0 0 0 0 -1.4644 6.1818 4.2236 H 0 0 0 0 0 0 -1.7215 7.1985 2.7964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03859029 > 28.1988 > 0.000148268 > 1 > ZINC03859029-1239 $$$$ ZINC03859126 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7244 -0.5325 -0.1080 C 0 0 0 0 0 0 2.4127 0.1165 -0.1037 N 0 0 0 0 0 0 1.2375 -0.6807 -0.0666 C 0 0 0 0 0 0 0.0339 -0.0625 -0.0623 C 0 0 0 0 0 0 -0.0997 1.3937 -0.1050 C 0 0 0 0 0 0 -1.1845 1.9699 -0.1216 O 0 0 0 0 0 0 1.0813 2.0388 -0.1332 N 0 0 0 0 0 0 1.0463 3.0437 -0.1604 H 0 0 0 0 0 0 2.3217 1.4835 -0.1339 C 0 0 0 0 0 0 3.3114 2.2120 -0.1629 O 0 0 0 0 0 0 -0.9424 -1.0544 -0.0190 N 0 0 0 0 0 0 -0.2442 -2.2167 -0.0177 C 0 0 0 0 0 0 1.0823 -2.0613 -0.0406 N 0 0 0 0 0 0 -1.0337 -3.8451 -0.0014 S 0 0 0 0 0 0 -2.3887 -0.8846 0.0072 C 0 0 0 0 0 0 -2.9630 -0.7030 -1.4047 C 0 0 0 0 0 0 -4.4633 -0.4936 -1.3779 C 0 0 0 0 0 0 -5.3395 -1.5796 -1.5744 C 0 0 0 0 0 0 -6.7337 -1.3811 -1.5415 C 0 0 0 0 0 0 -7.2701 -0.0898 -1.3093 C 0 0 0 0 0 0 -6.3838 0.9877 -1.1119 C 0 0 0 0 0 0 -4.9901 0.7920 -1.1446 C 0 0 0 0 0 0 -8.6173 0.1943 -1.2601 O 0 0 0 0 0 0 -9.5340 -0.8712 -1.4603 C 0 0 0 0 0 0 4.2798 -0.2620 -1.0070 H 0 0 0 0 0 0 4.3080 -0.2170 0.7578 H 0 0 0 0 0 0 3.6522 -1.6197 -0.0789 H 0 0 0 0 0 0 0.1141 -4.5286 0.0093 H 0 0 0 0 0 0 -2.8476 -1.7449 0.4946 H 0 0 0 0 0 0 -2.6332 -0.0266 0.6337 H 0 0 0 0 0 0 -2.4990 0.1546 -1.8939 H 0 0 0 0 0 0 -2.7288 -1.5717 -2.0216 H 0 0 0 0 0 0 -4.9478 -2.5711 -1.7501 H 0 0 0 0 0 0 -7.3711 -2.2376 -1.6969 H 0 0 0 0 0 0 -6.7810 1.9760 -0.9325 H 0 0 0 0 0 0 -4.3281 1.6322 -0.9870 H 0 0 0 0 0 0 -10.5518 -0.4869 -1.3947 H 0 0 0 0 0 0 -9.4142 -1.3199 -2.4474 H 0 0 0 0 0 0 -9.4227 -1.6415 -0.6960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03859126 > -30.0394 > 0.000104944 > 1 > ZINC03859126-1240 $$$$ ZINC03859126 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.8099 -0.5268 -0.0549 C 0 0 0 0 0 0 2.4952 0.1234 -0.0810 N 0 0 0 0 0 0 1.3013 -0.6436 -0.0395 C 0 0 0 0 0 0 0.0903 -0.0487 -0.0605 C 0 0 0 0 0 0 -0.0013 1.4410 -0.1405 C 0 0 0 0 0 0 -1.0745 2.0310 -0.1825 O 0 0 0 0 0 0 1.1927 2.0598 -0.1696 N 0 0 0 0 0 0 1.1734 3.0671 -0.2202 H 0 0 0 0 0 0 2.4215 1.4888 -0.1433 C 0 0 0 0 0 0 3.4225 2.1917 -0.1770 O 0 0 0 0 0 0 -0.8730 -1.0250 -0.0076 N 0 0 0 0 0 0 -0.2354 -2.2160 0.0330 C 0 0 0 0 0 0 -0.9903 -3.8609 0.0839 S 0 0 0 0 0 0 -2.3372 -0.8654 0.0018 C 0 0 0 0 0 0 -2.9162 -0.7449 -1.4159 C 0 0 0 0 0 0 -4.4179 -0.5565 -1.3864 C 0 0 0 0 0 0 -5.2818 -1.6418 -1.6385 C 0 0 0 0 0 0 -6.6785 -1.4604 -1.6016 C 0 0 0 0 0 0 -7.2298 -0.1879 -1.3102 C 0 0 0 0 0 0 -6.3569 0.8888 -1.0598 C 0 0 0 0 0 0 -4.9611 0.7113 -1.0974 C 0 0 0 0 0 0 -8.5793 0.0797 -1.2517 O 0 0 0 0 0 0 -9.4871 -0.9765 -1.5296 C 0 0 0 0 0 0 4.3813 -0.2709 -0.9497 H 0 0 0 0 0 0 4.3870 -0.1888 0.8086 H 0 0 0 0 0 0 3.7515 -1.6132 -0.0038 H 0 0 0 0 0 0 -2.2656 -3.4595 0.1192 H 0 0 0 0 0 0 -2.7904 -1.7032 0.5331 H 0 0 0 0 0 0 -2.5814 0.0220 0.5881 H 0 0 0 0 0 0 -2.4748 0.1054 -1.9381 H 0 0 0 0 0 0 -2.6755 -1.6294 -2.0072 H 0 0 0 0 0 0 -4.8853 -2.6207 -1.8651 H 0 0 0 0 0 0 -7.3087 -2.3135 -1.8015 H 0 0 0 0 0 0 -6.7689 1.8629 -0.8383 H 0 0 0 0 0 0 -4.3148 1.5554 -0.9022 H 0 0 0 0 0 0 -10.5080 -0.6018 -1.4560 H 0 0 0 0 0 0 -9.3509 -1.3642 -2.5401 H 0 0 0 0 0 0 -9.3830 -1.7911 -0.8117 H 0 0 0 0 0 0 1.0929 -1.9963 0.0181 N 0 3 0 0 0 0 1.7929 -2.7279 0.0425 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 2 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 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03859126 > -9.22917 > 4.46072e-05 > 1 > ZINC03859126-1241 $$$$ ZINC03859203 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 9.5247 6.7125 -1.4842 C 0 0 0 0 0 0 8.1940 6.9640 -0.8645 C 0 0 0 0 0 0 7.6285 8.0370 -0.2362 C 0 0 0 0 0 0 6.3187 7.6303 0.1409 C 0 0 0 0 0 0 6.1766 6.3374 -0.2796 C 0 0 0 0 0 0 7.3140 5.9276 -0.9053 O 0 0 0 0 0 0 5.0908 5.4124 -0.1834 C 0 0 0 0 0 0 5.0323 4.0674 -0.0106 C 0 0 0 0 0 0 6.2020 3.2252 0.2910 C 0 0 0 0 0 0 7.3371 3.6248 0.5361 O 0 0 0 0 0 0 5.9931 1.9056 0.3218 N 0 0 0 0 0 0 4.8291 1.2661 0.1751 C 0 0 0 0 0 0 4.8126 0.0378 0.2222 O 0 0 0 0 0 0 3.7158 2.0235 -0.0112 N 0 0 0 0 0 0 3.7281 3.3852 -0.0990 C 0 0 0 0 0 0 2.6742 4.0109 -0.2663 O 0 0 0 0 0 0 2.4612 1.3474 -0.1101 C 0 0 0 0 0 0 2.0351 0.8160 -1.3465 C 0 0 0 0 0 0 0.7982 0.1503 -1.4434 C 0 0 0 0 0 0 -0.0354 0.0049 -0.3055 C 0 0 0 0 0 0 0.3987 0.5411 0.9282 C 0 0 0 0 0 0 1.6356 1.2062 1.0263 C 0 0 0 0 0 0 -0.5830 0.3889 2.3414 Cl 0 0 0 0 0 0 -1.2575 -0.6346 -0.3285 O 0 0 0 0 0 0 -1.7118 -1.1832 -1.5564 C 0 0 0 0 0 0 9.4344 6.6174 -2.5661 H 0 0 0 0 0 0 10.2161 7.5273 -1.2703 H 0 0 0 0 0 0 9.9591 5.7900 -1.0982 H 0 0 0 0 0 0 8.0999 8.9938 -0.0649 H 0 0 0 0 0 0 5.5731 8.2123 0.6627 H 0 0 0 0 0 0 4.1519 5.9107 -0.3782 H 0 0 0 0 0 0 6.8014 1.3305 0.4975 H 0 0 0 0 0 0 2.6547 0.9142 -2.2263 H 0 0 0 0 0 0 0.5114 -0.2416 -2.4066 H 0 0 0 0 0 0 1.9416 1.6080 1.9806 H 0 0 0 0 0 0 -1.0325 -1.9528 -1.9253 H 0 0 0 0 0 0 -2.6846 -1.6499 -1.4023 H 0 0 0 0 0 0 -1.8341 -0.4113 -2.3174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 31 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 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03859203 > -13.2987 > 7.29813e-05 > 1 > ZINC03859203-1242 $$$$ ZINC03859554 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.9799 -6.4109 -2.2260 C 0 0 0 0 0 0 -0.9917 -5.3913 -2.2089 O 0 0 0 0 0 0 -0.5978 -4.8877 -0.9885 C 0 0 0 0 0 0 -1.1085 -5.3234 0.2580 C 0 0 0 0 0 0 -0.6487 -4.7519 1.4605 C 0 0 0 0 0 0 0.3326 -3.7311 1.4470 C 0 0 0 0 0 0 0.8418 -3.2985 0.2012 C 0 0 0 0 0 0 0.3780 -3.8739 -1.0024 C 0 0 0 0 0 0 1.8293 -2.2695 0.1686 N 0 0 0 0 0 0 1.4094 -0.9726 0.0995 C 0 0 0 0 0 0 0.2032 -0.7269 0.0119 O 0 0 0 0 0 0 2.4488 0.0810 0.1286 C 0 0 0 0 0 0 2.2272 1.4172 -0.0036 C 0 0 0 0 0 0 1.0203 2.1993 -0.3299 C 0 0 0 0 0 0 0.7902 3.4660 0.2829 C 0 0 0 0 0 0 -0.3693 4.0542 -0.1506 C 0 0 0 0 0 0 -1.1993 3.0626 -1.3201 S 0 0 0 0 0 0 0.0428 1.8450 -1.2240 C 0 0 0 0 0 0 3.8293 -0.3666 0.3610 C 0 0 0 0 0 0 4.7971 0.3849 0.4834 O 0 0 0 0 0 0 4.0405 -1.6833 0.4149 N 0 0 0 0 0 0 3.1244 -2.6497 0.3124 C 0 0 0 0 0 0 3.4940 -3.8227 0.3391 O 0 0 0 0 0 0 0.8317 -3.1234 2.5815 O 0 0 0 0 0 0 0.3080 -3.5189 3.8401 C 0 0 0 0 0 0 -1.6417 -7.3026 -1.6966 H 0 0 0 0 0 0 -2.9179 -6.0643 -1.7902 H 0 0 0 0 0 0 -2.1825 -6.6978 -3.2578 H 0 0 0 0 0 0 -1.8573 -6.0976 0.3206 H 0 0 0 0 0 0 -1.0683 -5.1175 2.3843 H 0 0 0 0 0 0 0.7704 -3.5375 -1.9503 H 0 0 0 0 0 0 3.0954 2.0582 0.0648 H 0 0 0 0 0 0 1.4670 3.8952 1.0080 H 0 0 0 0 0 0 -0.7912 5.0043 0.1443 H 0 0 0 0 0 0 -0.0486 0.9485 -1.8204 H 0 0 0 0 0 0 4.9927 -1.9847 0.5442 H 0 0 0 0 0 0 0.7894 -2.9394 4.6277 H 0 0 0 0 0 0 -0.7648 -3.3314 3.9023 H 0 0 0 0 0 0 0.5047 -4.5731 4.0399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 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 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03859554 > -19.3082 > 5.21642e-05 > 1 > ZINC03859554-1243 $$$$ ZINC03859602 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.3210 6.8793 -9.2086 C 0 0 0 0 0 0 -7.0903 6.6596 -7.9049 C 0 0 0 0 0 0 -6.1770 6.1957 -6.9211 O 0 0 0 0 0 0 -6.6527 5.9289 -5.6561 C 0 0 0 0 0 0 -8.0124 6.0878 -5.2653 C 0 0 0 0 0 0 -8.4220 5.7920 -3.9484 C 0 0 0 0 0 0 -7.4451 5.3393 -3.0491 C 0 0 0 0 0 0 -6.1138 5.1756 -3.3947 C 0 0 0 0 0 0 -5.7037 5.4698 -4.7134 C 0 0 0 0 0 0 -5.4034 4.6796 -2.1943 C 0 0 0 0 0 0 -4.0856 4.3438 -2.0665 C 0 0 0 0 0 0 -3.3863 3.7826 -0.9010 C 0 0 0 0 0 0 -3.9044 3.3489 0.1237 O 0 0 0 0 0 0 -2.0447 3.7178 -1.0814 N 0 0 0 0 0 0 -1.5591 4.0524 -2.3045 C 0 0 0 0 0 0 0.0159 4.0517 -2.8618 S 0 0 0 0 0 0 -2.8728 4.5077 -3.3265 S 0 0 0 0 0 0 -1.1645 3.2343 0.0060 C 0 0 0 0 0 0 -1.0481 1.7198 0.0088 C 0 0 0 0 0 0 0.1013 1.0485 -0.1560 C 0 0 0 0 0 0 -6.4428 4.6477 -1.1448 C 0 0 0 0 0 0 -6.3590 4.4522 0.0602 O 0 0 0 0 0 0 -7.6010 4.9963 -1.7141 N 0 0 0 0 0 0 -6.9825 7.2372 -9.9976 H 0 0 0 0 0 0 -5.5289 7.6163 -9.0745 H 0 0 0 0 0 0 -5.8610 5.9521 -9.5509 H 0 0 0 0 0 0 -7.8823 5.9266 -8.0660 H 0 0 0 0 0 0 -7.5489 7.5974 -7.5877 H 0 0 0 0 0 0 -8.7615 6.4361 -5.9597 H 0 0 0 0 0 0 -9.4528 5.9124 -3.6487 H 0 0 0 0 0 0 -4.6843 5.3577 -5.0400 H 0 0 0 0 0 0 -1.5599 3.5401 0.9767 H 0 0 0 0 0 0 -0.1736 3.6884 -0.0302 H 0 0 0 0 0 0 -1.9671 1.1696 0.1626 H 0 0 0 0 0 0 0.1227 -0.0316 -0.1392 H 0 0 0 0 0 0 1.0377 1.5656 -0.3117 H 0 0 0 0 0 0 -8.4677 5.0809 -1.2079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 21 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 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M END > ZINC03859602 > 14.1378 > 5.89778e-05 > 1 > ZINC03859602-1244 $$$$ ZINC03859603 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.3093 1.8806 1.3901 C 0 0 0 0 0 0 0.3593 1.2648 0.1599 C 0 0 0 0 0 0 -0.3264 1.7232 -0.9959 O 0 0 0 0 0 0 0.0927 1.2788 -2.2310 C 0 0 0 0 0 0 1.2011 0.4096 -2.4278 C 0 0 0 0 0 0 1.5875 0.0259 -3.7271 C 0 0 0 0 0 0 0.8300 0.5116 -4.8033 C 0 0 0 0 0 0 -0.2808 1.3312 -4.6529 C 0 0 0 0 0 0 -0.6394 1.7435 -3.3488 C 0 0 0 0 0 0 -0.7948 1.6160 -6.0211 C 0 0 0 0 0 0 -1.8874 2.2832 -6.5026 C 0 0 0 0 0 0 -2.9932 2.8666 -5.7424 C 0 0 0 0 0 0 -3.1911 2.7220 -4.5405 O 0 0 0 0 0 0 -3.8541 3.5705 -6.5174 N 0 0 0 0 0 0 -3.6501 3.5507 -7.8596 C 0 0 0 0 0 0 -4.5364 4.2778 -9.0752 S 0 0 0 0 0 0 -2.2626 2.5859 -8.2019 S 0 0 0 0 0 0 -5.0031 4.2771 -5.9072 C 0 0 0 0 0 0 -6.2527 3.4128 -5.8761 C 0 0 0 0 0 0 -6.8602 3.0053 -4.7520 C 0 0 0 0 0 0 0.1800 0.9651 -6.9133 C 0 0 0 0 0 0 0.2404 0.9634 -8.1393 O 0 0 0 0 0 0 1.0649 0.3152 -6.1552 N 0 0 0 0 0 0 -0.2677 2.9693 1.3519 H 0 0 0 0 0 0 -1.3578 1.5881 1.4505 H 0 0 0 0 0 0 0.1834 1.5570 2.3068 H 0 0 0 0 0 0 0.3136 0.1765 0.2241 H 0 0 0 0 0 0 1.4080 1.5638 0.1245 H 0 0 0 0 0 0 1.7826 0.0396 -1.5976 H 0 0 0 0 0 0 2.4454 -0.6116 -3.8825 H 0 0 0 0 0 0 -1.4413 2.4287 -3.1477 H 0 0 0 0 0 0 -4.7630 4.5995 -4.8919 H 0 0 0 0 0 0 -5.2307 5.2062 -6.4311 H 0 0 0 0 0 0 -6.6665 3.1241 -6.8329 H 0 0 0 0 0 0 -7.7510 2.3952 -4.7890 H 0 0 0 0 0 0 -6.4758 3.2722 -3.7776 H 0 0 0 0 0 0 1.8387 -0.2160 -6.5205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 21 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 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M END > ZINC03859603 > 14.2448 > 7.81245e-05 > 1 > ZINC03859603-1245 $$$$ ZINC03859636 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.5128 1.7593 1.6228 C 0 0 0 0 0 0 0.4511 1.0734 0.8616 C 0 0 0 0 0 0 1.1388 1.7441 -0.1668 C 0 0 0 0 0 0 0.8606 3.0992 -0.4383 C 0 0 0 0 0 0 -0.1150 3.7947 0.3148 C 0 0 0 0 0 0 -0.7899 3.1128 1.3519 C 0 0 0 0 0 0 -0.3813 5.2148 0.0123 C 0 0 0 0 0 0 -1.5482 5.8901 -0.0897 C 0 0 0 0 0 0 -2.9117 5.3668 -0.0443 C 0 0 0 0 0 0 -3.2267 4.1848 0.0978 O 0 0 0 0 0 0 -3.8330 6.3457 -0.1903 N 0 0 0 0 0 0 -3.3804 7.6161 -0.3715 C 0 0 0 0 0 0 -4.2403 9.0408 -0.5376 S 0 0 0 0 0 0 -1.6484 7.6113 -0.3827 S 0 0 0 0 0 0 -5.2704 6.0029 -0.2238 C 0 0 0 0 0 0 -5.6731 5.4366 -1.5994 C 0 0 1 0 0 0 -5.1657 4.4883 -1.7830 H 0 0 0 0 0 0 -7.1861 5.2515 -1.7497 C 0 0 0 0 0 0 -7.6095 6.5066 -2.4833 C 0 0 0 0 0 0 -6.4160 6.7383 -3.3979 C 0 0 0 0 0 0 -5.2936 6.3757 -2.6046 O 0 0 0 0 0 0 1.5422 3.7356 -1.4370 O 0 0 0 0 0 0 -1.0429 1.2492 2.4141 H 0 0 0 0 0 0 0.6634 0.0344 1.0676 H 0 0 0 0 0 0 1.8791 1.2073 -0.7409 H 0 0 0 0 0 0 -1.5281 3.6257 1.9497 H 0 0 0 0 0 0 0.5204 5.8011 -0.0877 H 0 0 0 0 0 0 -5.4890 5.2624 0.5477 H 0 0 0 0 0 0 -5.9083 6.8480 0.0321 H 0 0 0 0 0 0 -7.3889 4.3776 -2.3705 H 0 0 0 0 0 0 -7.7047 5.1129 -0.8005 H 0 0 0 0 0 0 -8.5480 6.3942 -3.0265 H 0 0 0 0 0 0 -7.7117 7.3392 -1.7858 H 0 0 0 0 0 0 -6.4649 6.0829 -4.2687 H 0 0 0 0 0 0 -6.3437 7.7688 -3.7469 H 0 0 0 0 0 0 2.1244 3.1666 -1.9148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859636 > 16_R_21_15_18_17 > 8.80695 > 6.40674e-05 > 1 > 16_R_21_15_18_17 > 16_R_21_15_18_17 > ZINC03859636-1246 $$$$ ZINC03859637 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.1944 -0.0023 9.4658 C 0 0 0 0 0 0 -3.0672 -1.3916 9.6434 C 0 0 0 0 0 0 -3.3001 -2.2599 8.5613 C 0 0 0 0 0 0 -3.6577 -1.7411 7.3003 C 0 0 0 0 0 0 -3.7876 -0.3439 7.1094 C 0 0 0 0 0 0 -3.5510 0.5164 8.2064 C 0 0 0 0 0 0 -4.1404 0.1722 5.7713 C 0 0 0 0 0 0 -3.7356 1.3160 5.1777 C 0 0 0 0 0 0 -4.1879 1.7292 3.8582 C 0 0 0 0 0 0 -5.0059 1.1124 3.1726 O 0 0 0 0 0 0 -3.6107 2.8842 3.4590 N 0 0 0 0 0 0 -2.7281 3.4728 4.3119 C 0 0 0 0 0 0 -1.8857 4.9072 4.1509 S 0 0 0 0 0 0 -2.5783 2.5054 5.7426 S 0 0 0 0 0 0 -3.9033 3.4239 2.1153 C 0 0 0 0 0 0 -3.1158 2.6586 1.0378 C 0 0 1 0 0 0 -3.4099 1.6071 1.0140 H 0 0 0 0 0 0 -3.2284 3.2512 -0.3645 C 0 0 0 0 0 0 -1.9254 2.8376 -1.0355 C 0 0 0 0 0 0 -1.0551 2.3182 0.1121 C 0 0 0 0 0 0 -1.7245 2.7348 1.2927 O 0 0 0 0 0 0 -3.8718 -2.6025 6.2620 O 0 0 0 0 0 0 -3.0225 0.6672 10.2965 H 0 0 0 0 0 0 -2.7937 -1.7911 10.6093 H 0 0 0 0 0 0 -3.1994 -3.3247 8.7107 H 0 0 0 0 0 0 -3.6637 1.5840 8.1024 H 0 0 0 0 0 0 -4.8488 -0.4442 5.2328 H 0 0 0 0 0 0 -3.7010 4.4916 2.0386 H 0 0 0 0 0 0 -4.9716 3.3372 1.9092 H 0 0 0 0 0 0 -3.2791 4.3397 -0.3143 H 0 0 0 0 0 0 -4.1127 2.8978 -0.8958 H 0 0 0 0 0 0 -1.4601 3.6907 -1.5305 H 0 0 0 0 0 0 -2.0825 2.0601 -1.7838 H 0 0 0 0 0 0 -1.0045 1.2284 0.0939 H 0 0 0 0 0 0 -0.0367 2.7066 0.0776 H 0 0 0 0 0 0 -3.7516 -3.5106 6.4896 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859637 > 16_R_21_15_18_17 > 5.01449 > 4.18831e-05 > 1 > 16_R_21_15_18_17 > 16_R_21_15_18_17 > ZINC03859637-1247 $$$$ ZINC03859638 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.8705 1.7289 1.2909 C 0 0 0 0 0 0 0.1716 1.1115 0.5763 C 0 0 0 0 0 0 0.9961 1.8815 -0.2642 C 0 0 0 0 0 0 0.7787 3.2684 -0.3934 C 0 0 0 0 0 0 -0.2683 3.9007 0.3204 C 0 0 0 0 0 0 -1.0884 3.1139 1.1617 C 0 0 0 0 0 0 -0.4872 5.3509 0.1471 C 0 0 0 0 0 0 -1.6534 6.0322 0.1568 C 0 0 0 0 0 0 -1.7303 7.4775 0.0082 C 0 0 0 0 0 0 -0.7551 8.2240 -0.0977 O 0 0 0 0 0 0 -3.0060 7.9233 0.0044 N 0 0 0 0 0 0 -3.9952 6.9977 0.1366 C 0 0 0 0 0 0 -5.6509 7.2113 0.2164 S 0 0 0 0 0 0 -3.2919 5.4183 0.2637 S 0 0 0 0 0 0 -3.2799 9.3604 -0.2010 C 0 0 0 0 0 0 -3.1456 9.7332 -1.6875 C 0 0 2 0 0 0 -2.1262 9.5642 -2.0407 H 0 0 0 0 0 0 -3.5697 11.1617 -2.0193 C 0 0 0 0 0 0 -4.0207 11.0750 -3.4713 C 0 0 0 0 0 0 -4.1095 9.5726 -3.7527 C 0 0 0 0 0 0 -4.0327 8.9588 -2.4748 O 0 0 0 0 0 0 1.5869 3.9950 -1.2209 O 0 0 0 0 0 0 -1.5017 1.1414 1.9424 H 0 0 0 0 0 0 0.3400 0.0488 0.6746 H 0 0 0 0 0 0 1.7930 1.3958 -0.8073 H 0 0 0 0 0 0 -1.8800 3.5665 1.7377 H 0 0 0 0 0 0 0.4240 5.9256 0.0410 H 0 0 0 0 0 0 -4.2588 9.6588 0.1724 H 0 0 0 0 0 0 -2.5762 9.9557 0.3837 H 0 0 0 0 0 0 -4.4133 11.4622 -1.3964 H 0 0 0 0 0 0 -2.7650 11.8811 -1.8648 H 0 0 0 0 0 0 -4.9885 11.5603 -3.6029 H 0 0 0 0 0 0 -3.3108 11.5534 -4.1467 H 0 0 0 0 0 0 -5.0282 9.2944 -4.2699 H 0 0 0 0 0 0 -3.2643 9.2442 -4.3598 H 0 0 0 0 0 0 2.2473 3.4802 -1.6566 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859638 > 16_S_21_15_18_17 > 5.01449 > 7.853e-05 > 1 > 16_S_21_15_18_17 > 16_S_21_15_18_17 > ZINC03859638-1248 $$$$ ZINC03859790 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.6435 0.9931 -5.7626 C 0 0 0 0 0 0 4.4775 1.6494 -4.4650 N 0 0 0 0 0 0 3.7791 0.9787 -3.4257 C 0 0 0 0 0 0 3.6321 1.5999 -2.2338 C 0 0 0 0 0 0 4.1868 2.9274 -1.9712 C 0 0 0 0 0 0 4.1149 3.4872 -0.8809 O 0 0 0 0 0 0 4.8090 3.4682 -3.0353 N 0 0 0 0 0 0 5.2000 4.3865 -2.9104 H 0 0 0 0 0 0 4.9802 2.9073 -4.2609 C 0 0 0 0 0 0 5.5764 3.5320 -5.1357 O 0 0 0 0 0 0 2.8973 0.7501 -1.4094 N 0 0 0 0 0 0 2.6799 -0.3552 -2.1676 C 0 0 0 0 0 0 3.1871 -0.2759 -3.4027 N 0 0 0 0 0 0 1.8089 -1.7701 -1.5641 S 0 0 0 0 0 0 1.7841 -2.7846 -3.0714 C 0 0 0 0 0 0 1.0475 -4.1065 -2.8383 C 0 0 0 0 0 0 1.0373 -5.0774 -4.3319 Cl 0 0 0 0 0 0 2.4495 0.9985 -0.0428 C 0 0 0 0 0 0 1.1769 1.8321 -0.0176 C 0 0 0 0 0 0 -0.0472 1.2788 -0.4524 C 0 0 0 0 0 0 -1.2239 2.0522 -0.4319 C 0 0 0 0 0 0 -1.1851 3.3826 0.0269 C 0 0 0 0 0 0 0.0312 3.9377 0.4679 C 0 0 0 0 0 0 1.2077 3.1641 0.4480 C 0 0 0 0 0 0 4.1365 1.5624 -6.5426 H 0 0 0 0 0 0 5.7002 0.9269 -6.0253 H 0 0 0 0 0 0 4.2379 -0.0187 -5.7740 H 0 0 0 0 0 0 1.3000 -2.2236 -3.8720 H 0 0 0 0 0 0 2.8092 -2.9800 -3.3889 H 0 0 0 0 0 0 1.5301 -4.6976 -2.0596 H 0 0 0 0 0 0 0.0116 -3.9370 -2.5437 H 0 0 0 0 0 0 3.2466 1.4918 0.5136 H 0 0 0 0 0 0 2.2725 0.0532 0.4699 H 0 0 0 0 0 0 -0.0936 0.2587 -0.8037 H 0 0 0 0 0 0 -2.1575 1.6241 -0.7674 H 0 0 0 0 0 0 -2.0877 3.9762 0.0428 H 0 0 0 0 0 0 0.0630 4.9579 0.8222 H 0 0 0 0 0 0 2.1348 3.6030 0.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03859790 > -36.7596 > 0.000105567 > 1 > ZINC03859790-1249 $$$$ ZINC03859790 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.7007 1.1312 -5.7788 C 0 0 0 0 0 0 4.5277 1.7500 -4.4599 N 0 0 0 0 0 0 3.8533 1.0656 -3.4146 C 0 0 0 0 0 0 3.6885 1.6326 -2.2021 C 0 0 0 0 0 0 4.2458 2.9947 -1.9424 C 0 0 0 0 0 0 4.1832 3.5373 -0.8464 O 0 0 0 0 0 0 4.8415 3.5530 -3.0113 N 0 0 0 0 0 0 5.2188 4.4790 -2.8786 H 0 0 0 0 0 0 5.0073 3.0133 -4.2427 C 0 0 0 0 0 0 5.5758 3.6508 -5.1188 O 0 0 0 0 0 0 2.9823 0.7619 -1.4109 N 0 0 0 0 0 0 2.7480 -0.3498 -2.1440 C 0 0 0 0 0 0 1.9017 -1.8043 -1.6053 S 0 0 0 0 0 0 1.6294 -2.8537 -3.0596 C 0 0 0 0 0 0 0.8620 -4.1308 -2.7050 C 0 0 0 0 0 0 0.6432 -5.1067 -4.1769 Cl 0 0 0 0 0 0 2.4990 0.9678 -0.0329 C 0 0 0 0 0 0 1.2118 1.7739 -0.0420 C 0 0 0 0 0 0 -0.0021 1.1738 -0.4420 C 0 0 0 0 0 0 -1.1924 1.9262 -0.4653 C 0 0 0 0 0 0 -1.1770 3.2812 -0.0846 C 0 0 0 0 0 0 0.0278 3.8813 0.3269 C 0 0 0 0 0 0 1.2180 3.1293 0.3513 C 0 0 0 0 0 0 4.1816 1.7125 -6.5438 H 0 0 0 0 0 0 5.7575 1.1013 -6.0533 H 0 0 0 0 0 0 4.3237 0.1106 -5.8284 H 0 0 0 0 0 0 1.0714 -2.2891 -3.8077 H 0 0 0 0 0 0 2.5930 -3.1181 -3.4964 H 0 0 0 0 0 0 1.3988 -4.7411 -1.9771 H 0 0 0 0 0 0 -0.1272 -3.9130 -2.2991 H 0 0 0 0 0 0 3.2734 1.4777 0.5422 H 0 0 0 0 0 0 2.3366 0.0068 0.4570 H 0 0 0 0 0 0 -0.0374 0.1314 -0.7201 H 0 0 0 0 0 0 -2.1224 1.4633 -0.7640 H 0 0 0 0 0 0 -2.0920 3.8570 -0.0941 H 0 0 0 0 0 0 0.0360 4.9177 0.6343 H 0 0 0 0 0 0 2.1305 3.6033 0.6844 H 0 0 0 0 0 0 3.2711 -0.1726 -3.3726 N 0 3 0 0 0 0 3.2289 -0.8509 -4.1212 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03859790 > -22.7261 > 0.00010922 > 1 > ZINC03859790-1250 $$$$ ZINC03859806 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.8624 -1.6715 -5.3742 C 0 0 0 0 0 0 4.5400 -1.9792 -6.5702 C 0 0 0 0 0 0 5.8611 -2.4635 -6.5258 C 0 0 0 0 0 0 6.4990 -2.6414 -5.2855 C 0 0 0 0 0 0 5.8184 -2.3342 -4.0917 C 0 0 0 0 0 0 4.4942 -1.8472 -4.1217 C 0 0 0 0 0 0 3.8432 -1.5173 -2.8418 C 0 0 0 0 0 0 2.9392 -0.5469 -2.5851 C 0 0 0 0 0 0 2.3388 -0.3499 -1.2748 C 0 0 0 0 0 0 2.5684 -1.0534 -0.2889 O 0 0 0 0 0 0 1.4907 0.7017 -1.2540 N 0 0 0 0 0 0 1.3357 1.4068 -2.4080 C 0 0 0 0 0 0 0.4048 2.7618 -2.7110 S 0 0 0 0 0 0 2.3229 0.7039 -3.6480 S 0 0 0 0 0 0 0.7267 1.0037 -0.0263 C 0 0 0 0 0 0 -0.4748 0.0522 0.1166 C 0 0 1 0 0 0 -0.1343 -0.9775 0.2380 H 0 0 0 0 0 0 -1.4112 0.4025 1.2747 C 0 0 0 0 0 0 -2.7586 -0.0251 0.7359 C 0 0 0 0 0 0 -2.6332 0.3665 -0.7304 C 0 0 0 0 0 0 -1.2771 0.0918 -1.0619 O 0 0 0 0 0 0 6.5289 -2.7642 -7.6750 O 0 0 0 0 0 0 2.8435 -1.3228 -5.4351 H 0 0 0 0 0 0 4.0336 -1.8428 -7.5141 H 0 0 0 0 0 0 7.5129 -3.0126 -5.2494 H 0 0 0 0 0 0 6.3257 -2.4711 -3.1477 H 0 0 0 0 0 0 4.1009 -2.1814 -2.0268 H 0 0 0 0 0 0 0.3905 2.0392 0.0108 H 0 0 0 0 0 0 1.3735 0.9004 0.8469 H 0 0 0 0 0 0 -1.1411 -0.0998 2.2041 H 0 0 0 0 0 0 -1.4163 1.4777 1.4591 H 0 0 0 0 0 0 -3.5976 0.4593 1.2362 H 0 0 0 0 0 0 -2.8784 -1.1055 0.8274 H 0 0 0 0 0 0 -2.8167 1.4344 -0.8593 H 0 0 0 0 0 0 -3.3233 -0.1783 -1.3752 H 0 0 0 0 0 0 6.0243 -2.6185 -8.4599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859806 > 16_R_21_15_18_17 > 1.96273 > 6.4936e-05 > 1 > 16_R_21_15_18_17 > 16_R_21_15_18_17 > ZINC03859806-1251 $$$$ ZINC03859808 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4703 5.1750 -1.1186 C 0 0 0 0 0 0 -4.8291 5.5439 -1.0744 C 0 0 0 0 0 0 -5.2551 6.5556 -0.1930 C 0 0 0 0 0 0 -4.3205 7.1970 0.6389 C 0 0 0 0 0 0 -2.9628 6.8270 0.5911 C 0 0 0 0 0 0 -2.5223 5.8139 -0.2869 C 0 0 0 0 0 0 -1.0946 5.4508 -0.2730 C 0 0 0 0 0 0 -0.5343 4.2398 -0.4840 C 0 0 0 0 0 0 0.9046 4.0208 -0.4784 C 0 0 0 0 0 0 1.7384 4.9075 -0.2836 O 0 0 0 0 0 0 1.2232 2.7234 -0.6945 N 0 0 0 0 0 0 0.1967 1.8437 -0.8410 C 0 0 0 0 0 0 0.2541 0.1904 -1.0777 S 0 0 0 0 0 0 -1.3124 2.6883 -0.7301 S 0 0 0 0 0 0 2.6374 2.3102 -0.8138 C 0 0 0 0 0 0 3.0650 2.1973 -2.2899 C 0 0 2 0 0 0 2.5283 1.3880 -2.7861 H 0 0 0 0 0 0 4.5672 1.9804 -2.4861 C 0 0 0 0 0 0 4.8334 2.7239 -3.7766 C 0 0 0 0 0 0 3.9033 3.9206 -3.6297 C 0 0 0 0 0 0 2.7447 3.3955 -2.9935 O 0 0 0 0 0 0 -6.5667 6.9217 -0.1390 O 0 0 0 0 0 0 -3.1661 4.4125 -1.8183 H 0 0 0 0 0 0 -5.5329 5.0458 -1.7244 H 0 0 0 0 0 0 -4.6456 7.9735 1.3161 H 0 0 0 0 0 0 -2.2589 7.3261 1.2413 H 0 0 0 0 0 0 -0.4235 6.2864 -0.1209 H 0 0 0 0 0 0 3.2895 3.0217 -0.3046 H 0 0 0 0 0 0 2.8165 1.3667 -0.2968 H 0 0 0 0 0 0 5.1357 2.4406 -1.6766 H 0 0 0 0 0 0 4.8399 0.9257 -2.5342 H 0 0 0 0 0 0 5.8781 3.0089 -3.9034 H 0 0 0 0 0 0 4.5337 2.1180 -4.6328 H 0 0 0 0 0 0 4.3492 4.6763 -2.9811 H 0 0 0 0 0 0 3.6610 4.3894 -4.5838 H 0 0 0 0 0 0 -7.1219 6.4443 -0.7354 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 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 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03859808 > 16_S_21_15_18_17 > 2.82011 > 0.000120388 > 1 > 16_S_21_15_18_17 > 16_S_21_15_18_17 > ZINC03859808-1252 $$$$ ZINC03859884 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.0884 10.1629 -0.1059 C 0 0 0 0 0 0 -1.2266 10.6179 -0.3921 O 0 0 0 0 0 0 -2.2792 9.7553 -0.1662 C 0 0 0 0 0 0 -2.1175 8.3837 0.1460 C 0 0 0 0 0 0 -3.2400 7.5587 0.3902 C 0 0 0 0 0 0 -4.5451 8.0792 0.2600 C 0 0 0 0 0 0 -4.7072 9.4478 -0.0618 C 0 0 0 0 0 0 -3.5873 10.2751 -0.2664 C 0 0 0 0 0 0 -3.8388 11.9390 -0.6556 Cl 0 0 0 0 0 0 -5.5947 7.2016 0.4498 O 0 0 0 0 0 0 -6.9166 7.7220 0.4232 C 0 0 0 0 0 0 -3.1343 6.1696 0.6771 N 0 0 0 0 0 0 -2.2980 5.5105 1.5205 C 0 0 0 0 0 0 -1.1502 6.1951 2.5283 S 0 0 0 0 0 0 -2.5608 4.1827 1.4040 N 0 0 0 0 0 0 -2.0055 3.1017 2.1412 C 0 0 0 0 0 0 -1.9695 3.0732 3.5524 C 0 0 0 0 0 0 -1.4501 1.9347 4.1910 C 0 0 0 0 0 0 -0.9947 0.8672 3.3996 C 0 0 0 0 0 0 -1.0458 0.8750 2.0539 N 0 0 0 0 0 0 -1.5379 1.9701 1.4462 C 0 0 0 0 0 0 0.3906 9.3658 -0.7863 H 0 0 0 0 0 0 0.7897 10.9873 -0.2341 H 0 0 0 0 0 0 0.1771 9.8124 0.9238 H 0 0 0 0 0 0 -1.1329 7.9479 0.1993 H 0 0 0 0 0 0 -5.6834 9.8943 -0.1645 H 0 0 0 0 0 0 -7.0580 8.4931 1.1820 H 0 0 0 0 0 0 -7.1654 8.1294 -0.5576 H 0 0 0 0 0 0 -7.6238 6.9199 0.6347 H 0 0 0 0 0 0 -3.9293 5.6476 0.3437 H 0 0 0 0 0 0 -3.1242 3.9060 0.6157 H 0 0 0 0 0 0 -2.3395 3.9008 4.1400 H 0 0 0 0 0 0 -1.3987 1.8814 5.2681 H 0 0 0 0 0 0 -0.5894 -0.0219 3.8598 H 0 0 0 0 0 0 -1.5674 1.9380 0.3668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC03859884 > -23.1742 > 6.57874e-05 > 1 > ZINC03859884-1253 $$$$ ZINC03859898 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.4426 -6.2899 0.7636 C 0 0 0 0 0 0 -4.3019 -5.6963 -0.1007 C 0 0 1 0 0 0 -3.3753 -6.0971 0.3116 H 0 0 0 0 0 0 -4.3999 -6.1791 -1.5602 C 0 0 0 0 0 0 -4.5043 -5.4341 -2.5363 O 0 0 0 0 0 0 -4.3374 -7.5156 -1.6210 O 0 0 0 0 0 0 -4.4083 -8.1496 -2.8855 C 0 0 0 0 0 0 -4.2315 -4.2140 -0.0567 N 0 0 0 0 0 0 -3.0325 -3.5871 -0.0302 C 0 0 0 0 0 0 -1.9753 -4.2170 0.0018 O 0 0 0 0 0 0 -3.1587 -2.1198 -0.0560 C 0 0 0 0 0 0 -2.1875 -1.1782 -0.0072 C 0 0 0 0 0 0 -0.7282 -1.2672 0.1923 C 0 0 0 0 0 0 -0.0042 -2.2327 0.8441 C 0 0 0 0 0 0 1.3379 -1.8953 0.7590 N 0 0 0 0 0 0 2.0758 -2.4584 1.1539 H 0 0 0 0 0 0 1.5107 -0.7215 0.0512 C 0 0 0 0 0 0 0.2011 -0.3001 -0.3257 C 0 0 0 0 0 0 0.0964 0.8944 -1.0776 C 0 0 0 0 0 0 1.2427 1.6357 -1.4334 C 0 0 0 0 0 0 2.5229 1.1960 -1.0446 C 0 0 0 0 0 0 2.6589 0.0105 -0.2984 C 0 0 0 0 0 0 -4.8582 -1.7074 -0.2230 S 0 0 0 0 0 0 -5.2743 -3.3841 -0.1846 C 0 0 0 0 0 0 -6.4515 -3.7276 -0.2788 O 0 0 0 0 0 0 -5.3066 -7.3640 0.8935 H 0 0 0 0 0 0 -5.4598 -5.8463 1.7590 H 0 0 0 0 0 0 -6.4263 -6.1523 0.3133 H 0 0 0 0 0 0 -4.3462 -9.2308 -2.7637 H 0 0 0 0 0 0 -5.3494 -7.9156 -3.3848 H 0 0 0 0 0 0 -3.5856 -7.8303 -3.5267 H 0 0 0 0 0 0 -2.5352 -0.1573 -0.0655 H 0 0 0 0 0 0 -0.3187 -3.1255 1.3667 H 0 0 0 0 0 0 -0.8782 1.2400 -1.3851 H 0 0 0 0 0 0 1.1394 2.5451 -2.0092 H 0 0 0 0 0 0 3.3984 1.7672 -1.3208 H 0 0 0 0 0 0 3.6378 -0.3321 -0.0003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 24 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 23 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03859898 > 2_S_8_4_1_3 > -6.70773 > 3.79395e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC03859898-1254 $$$$ ZINC03859899 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.0371 -6.4964 -1.4866 C 0 0 0 0 0 0 -4.1772 -5.7932 -0.4062 C 0 0 2 0 0 0 -3.1679 -6.1880 -0.5272 H 0 0 0 0 0 0 -4.6456 -6.1647 1.0133 C 0 0 0 0 0 0 -4.9841 -5.3475 1.8717 O 0 0 0 0 0 0 -4.6104 -7.4916 1.1920 O 0 0 0 0 0 0 -5.0080 -8.0279 2.4410 C 0 0 0 0 0 0 -4.1240 -4.3168 -0.5532 N 0 0 0 0 0 0 -2.9720 -3.6470 -0.3173 C 0 0 0 0 0 0 -1.9203 -4.2384 -0.0732 O 0 0 0 0 0 0 -3.1367 -2.1857 -0.4048 C 0 0 0 0 0 0 -2.2098 -1.2122 -0.2463 C 0 0 0 0 0 0 -0.7927 -1.2537 0.1607 C 0 0 0 0 0 0 -0.1571 -2.1623 0.9678 C 0 0 0 0 0 0 1.1786 -1.8008 1.0536 N 0 0 0 0 0 0 1.8588 -2.3217 1.5862 H 0 0 0 0 0 0 1.4348 -0.6667 0.3071 C 0 0 0 0 0 0 0.1870 -0.2972 -0.2769 C 0 0 0 0 0 0 0.1740 0.8493 -1.1066 C 0 0 0 0 0 0 1.3490 1.5941 -1.3404 C 0 0 0 0 0 0 2.5665 1.2062 -0.7482 C 0 0 0 0 0 0 2.6110 0.0692 0.0800 C 0 0 0 0 0 0 -4.8079 -1.8337 -0.8161 S 0 0 0 0 0 0 -5.1742 -3.5222 -0.7934 C 0 0 0 0 0 0 -6.3279 -3.9034 -0.9845 O 0 0 0 0 0 0 -4.7999 -6.1291 -2.4849 H 0 0 0 0 0 0 -4.8494 -7.5706 -1.4877 H 0 0 0 0 0 0 -6.1073 -6.3668 -1.3220 H 0 0 0 0 0 0 -4.3747 -7.6507 3.2450 H 0 0 0 0 0 0 -6.0438 -7.7677 2.6630 H 0 0 0 0 0 0 -4.9255 -9.1144 2.4226 H 0 0 0 0 0 0 -2.5733 -0.2038 -0.3790 H 0 0 0 0 0 0 -0.5341 -3.0284 1.4949 H 0 0 0 0 0 0 -0.7518 1.1551 -1.5682 H 0 0 0 0 0 0 1.3164 2.4668 -1.9781 H 0 0 0 0 0 0 3.4645 1.7801 -0.9311 H 0 0 0 0 0 0 3.5418 -0.2333 0.5347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 24 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 23 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03859899 > 2_R_8_4_1_3 > -6.86508 > 9.63002e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC03859899-1255 $$$$ ZINC03862000 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.9014 2.6125 -2.5373 C 0 0 0 0 0 0 6.2595 2.5313 -1.1461 C 0 0 0 0 0 0 7.2138 3.0476 -0.0614 C 0 0 0 0 0 0 4.9526 3.3111 -1.1182 C 0 0 0 0 0 0 3.7200 2.8161 -0.8730 C 0 0 0 0 0 0 2.5708 3.7278 -0.8862 C 0 0 0 0 0 0 2.6180 4.9355 -1.0976 O 0 0 0 0 0 0 1.3949 3.1314 -0.6381 N 0 0 0 0 0 0 0.5817 3.7242 -0.6075 H 0 0 0 0 0 0 1.2017 1.7620 -0.3970 C 0 0 0 0 0 0 -0.0319 1.2617 -0.1578 C 0 0 0 0 0 0 -1.3193 1.9828 -0.2147 C 0 0 0 0 0 0 -1.5936 2.9087 -1.2489 C 0 0 0 0 0 0 -2.8173 3.6042 -1.2863 C 0 0 0 0 0 0 -3.7835 3.3813 -0.2885 C 0 0 0 0 0 0 -3.5237 2.4592 0.7424 C 0 0 0 0 0 0 -2.3005 1.7616 0.7826 C 0 0 0 0 0 0 -2.0225 0.6500 2.0768 Cl 0 0 0 0 0 0 2.3551 0.8553 -0.3597 C 0 0 0 0 0 0 2.3091 -0.3505 -0.1388 O 0 0 0 0 0 0 3.5319 1.4524 -0.6032 N 0 0 0 0 0 0 4.3490 0.8656 -0.5899 H 0 0 0 0 0 0 7.8250 2.0342 -2.5801 H 0 0 0 0 0 0 6.2326 2.2176 -3.3031 H 0 0 0 0 0 0 7.1426 3.6415 -2.8073 H 0 0 0 0 0 0 6.0691 1.4791 -0.9373 H 0 0 0 0 0 0 6.7667 2.9615 0.9298 H 0 0 0 0 0 0 8.1442 2.4787 -0.0507 H 0 0 0 0 0 0 7.4692 4.0963 -0.2190 H 0 0 0 0 0 0 5.0588 4.3701 -1.3199 H 0 0 0 0 0 0 -0.1258 0.2011 0.0410 H 0 0 0 0 0 0 -0.8763 3.0754 -2.0394 H 0 0 0 0 0 0 -3.0176 4.3045 -2.0852 H 0 0 0 0 0 0 -4.7242 3.9125 -0.3149 H 0 0 0 0 0 0 -4.2638 2.2847 1.5095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC03862000 > -5.77665 > 5.4415e-05 > 1 > ZINC03862000-1256 $$$$ ZINC03862081 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.0095 5.6080 -0.1733 C 0 0 0 0 0 0 -4.4165 4.4699 -1.0922 C 0 0 0 0 0 0 -5.7856 4.2450 -1.3510 C 0 0 0 0 0 0 -6.1868 3.1961 -2.1994 C 0 0 0 0 0 0 -5.2188 2.3686 -2.7969 C 0 0 0 0 0 0 -3.8523 2.5910 -2.5430 C 0 0 0 0 0 0 -3.4396 3.6290 -1.6796 C 0 0 0 0 0 0 -2.0027 3.8900 -1.4755 C 0 0 0 0 0 0 -1.0325 3.1198 -0.9074 C 0 0 0 0 0 0 -1.3015 1.8282 -0.2646 C 0 0 0 0 0 0 -2.4490 1.2518 -0.1275 N 0 0 0 0 0 0 -0.1584 1.2093 0.2426 N 0 0 0 0 0 0 1.1171 1.7593 0.1635 C 0 0 0 0 0 0 1.3926 2.8999 -0.3828 N 0 0 0 0 0 0 0.3568 3.6565 -0.9437 C 0 0 0 0 0 0 0.6272 4.7450 -1.4522 O 0 0 0 0 0 0 2.2692 0.6177 0.9427 S 0 0 0 0 0 0 0.8772 -0.4218 1.2602 C 0 0 0 0 0 0 -0.2548 0.0177 0.8487 N 0 0 0 0 0 0 1.0893 -1.7320 1.9774 C 0 0 0 0 0 0 0.3299 -1.7529 3.3151 C 0 0 0 0 0 0 0.6898 -2.9172 1.0819 C 0 0 0 0 0 0 -3.4386 6.3556 -0.7242 H 0 0 0 0 0 0 -4.8787 6.0994 0.2637 H 0 0 0 0 0 0 -3.3916 5.2317 0.6426 H 0 0 0 0 0 0 -6.5368 4.8759 -0.8991 H 0 0 0 0 0 0 -7.2361 3.0266 -2.3913 H 0 0 0 0 0 0 -5.5216 1.5623 -3.4481 H 0 0 0 0 0 0 -3.1135 1.9516 -3.0026 H 0 0 0 0 0 0 -1.7132 4.8298 -1.9219 H 0 0 0 0 0 0 -2.3185 0.3769 0.3627 H 0 0 0 0 0 0 2.1520 -1.8349 2.2023 H 0 0 0 0 0 0 0.5201 -2.6790 3.8584 H 0 0 0 0 0 0 0.6373 -0.9286 3.9602 H 0 0 0 0 0 0 -0.7484 -1.6744 3.1680 H 0 0 0 0 0 0 1.2518 -2.9167 0.1468 H 0 0 0 0 0 0 0.8872 -3.8673 1.5791 H 0 0 0 0 0 0 -0.3717 -2.8929 0.8306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 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 11 31 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03862081 > 33.1975 > 0.000115257 > 1 > ZINC03862081-1257 $$$$ ZINC03862109 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.0655 12.6073 -1.4527 C 0 0 0 0 0 0 -1.9621 11.5787 -0.8560 C 0 0 0 0 0 0 -3.2046 11.6179 -0.2897 C 0 0 0 0 0 0 -3.5054 10.2829 0.0984 C 0 0 0 0 0 0 -2.4258 9.5225 -0.2545 C 0 0 0 0 0 0 -1.4832 10.3055 -0.8477 O 0 0 0 0 0 0 -2.1519 8.1259 -0.1179 C 0 0 0 0 0 0 -1.0136 7.4245 0.1202 C 0 0 0 0 0 0 0.2702 8.0455 0.4682 C 0 0 0 0 0 0 0.4548 9.2338 0.7185 O 0 0 0 0 0 0 1.3236 7.2290 0.5413 N 0 0 0 0 0 0 1.3560 5.8860 0.4039 C 0 0 0 0 0 0 2.8499 5.1482 0.5390 S 0 0 0 0 0 0 0.1391 5.2803 0.1814 N 0 0 0 0 0 0 -1.0455 5.9540 0.0580 C 0 0 0 0 0 0 -2.1062 5.3422 -0.1133 O 0 0 0 0 0 0 0.0750 3.8532 0.0614 C 0 0 0 0 0 0 -0.1186 3.0510 1.2078 C 0 0 0 0 0 0 -0.1863 1.6515 1.0811 C 0 0 0 0 0 0 -0.0653 1.0461 -0.1849 C 0 0 0 0 0 0 0.1241 1.8389 -1.3442 C 0 0 0 0 0 0 0.1904 3.2397 -1.2072 C 0 0 0 0 0 0 0.2499 1.3319 -2.6193 O 0 0 0 0 0 0 0.2023 -0.0772 -2.7875 C 0 0 0 0 0 0 -0.9598 12.4506 -2.5260 H 0 0 0 0 0 0 -1.4600 13.6105 -1.2923 H 0 0 0 0 0 0 -0.0732 12.5581 -1.0038 H 0 0 0 0 0 0 -3.8191 12.4977 -0.1663 H 0 0 0 0 0 0 -4.4016 9.9234 0.5823 H 0 0 0 0 0 0 -3.0354 7.5454 -0.3434 H 0 0 0 0 0 0 2.2050 7.6735 0.7459 H 0 0 0 0 0 0 -0.2133 3.5030 2.1844 H 0 0 0 0 0 0 -0.3315 1.0388 1.9586 H 0 0 0 0 0 0 -0.1224 -0.0301 -0.2395 H 0 0 0 0 0 0 0.3343 3.8434 -2.0910 H 0 0 0 0 0 0 -0.7562 -0.4850 -2.4638 H 0 0 0 0 0 0 0.3225 -0.3174 -3.8438 H 0 0 0 0 0 0 1.0087 -0.5710 -2.2436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03862109 > -9.76985 > 7.65144e-05 > 1 > ZINC03862109-1258 $$$$ ZINC03862201 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2465 -3.9294 -2.6871 C 0 0 0 0 0 0 3.6686 -2.7669 -1.8646 C 0 0 0 0 0 0 3.2410 -3.2649 -0.4710 C 0 0 0 0 0 0 4.6738 -1.5930 -1.8017 C 0 0 0 0 0 0 4.0766 -0.3371 -1.2247 C 0 0 0 0 0 0 3.2347 0.4174 -1.8284 N 0 0 0 0 0 0 2.8590 1.4659 -1.0838 N 0 0 0 0 0 0 1.9615 2.3996 -1.5987 C 0 0 0 0 0 0 1.4868 2.2620 -2.7944 N 0 0 0 0 0 0 1.6512 3.4899 -0.6742 C 0 0 0 0 0 0 0.8053 4.4680 -1.0972 C 0 0 0 0 0 0 0.3665 5.6978 -0.5103 C 0 0 0 0 0 0 -0.9263 6.0706 -0.2507 C 0 0 0 0 0 0 -1.0244 7.3877 0.2878 C 0 0 0 0 0 0 0.1937 8.0056 0.4065 C 0 0 0 0 0 0 1.4916 6.9842 -0.1500 S 0 0 0 0 0 0 2.2454 3.5032 0.6935 C 0 0 0 0 0 0 1.9514 4.3434 1.5413 O 0 0 0 0 0 0 3.1610 2.4990 1.0376 N 0 0 0 0 0 0 3.4221 1.5597 0.1854 C 0 0 0 0 0 0 4.5408 0.1672 0.4034 S 0 0 0 0 0 0 5.1503 -4.3330 -2.2289 H 0 0 0 0 0 0 3.5283 -4.7454 -2.7762 H 0 0 0 0 0 0 4.5008 -3.6115 -3.6990 H 0 0 0 0 0 0 2.7723 -2.4242 -2.3858 H 0 0 0 0 0 0 2.5487 -4.1040 -0.5503 H 0 0 0 0 0 0 4.0984 -3.6003 0.1137 H 0 0 0 0 0 0 2.7319 -2.4880 0.1001 H 0 0 0 0 0 0 5.0368 -1.3699 -2.8059 H 0 0 0 0 0 0 5.5536 -1.8858 -1.2272 H 0 0 0 0 0 0 1.8774 1.4210 -3.2008 H 0 0 0 0 0 0 0.4175 4.3732 -2.1017 H 0 0 0 0 0 0 -1.7929 5.4485 -0.4209 H 0 0 0 0 0 0 -1.9724 7.8289 0.5601 H 0 0 0 0 0 0 0.4123 8.9957 0.7790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03862201 > 34.7823 > 8.36717e-05 > 1 > ZINC03862201-1259 $$$$ ZINC03862537 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.5298 10.8071 -0.2048 C 0 0 0 0 0 0 7.0891 10.0623 -1.4293 C 0 0 0 0 0 0 8.4281 10.6758 -1.8658 C 0 0 0 0 0 0 7.2356 8.5504 -1.1720 C 0 0 0 0 0 0 5.6300 7.7257 -0.9641 S 0 0 0 0 0 0 6.1375 5.9882 -0.6587 C 0 0 0 0 0 0 7.3732 5.6152 -0.6932 N 0 0 0 0 0 0 7.4393 3.8900 -0.5559 S 0 0 0 0 0 0 5.6527 3.7234 -0.5103 C 0 0 0 0 0 0 4.9901 2.6120 -0.5340 N 0 0 0 0 0 0 3.6003 2.6438 -0.4844 C 0 0 0 0 0 0 2.9880 1.5807 -0.5490 O 0 0 0 0 0 0 2.9400 3.9588 -0.2794 C 0 0 0 0 0 0 1.5815 4.0665 -0.2307 C 0 0 0 0 0 0 0.5170 3.1342 -0.4452 C 0 0 0 0 0 0 -0.6374 2.8834 0.2437 C 0 0 0 0 0 0 -1.3185 1.8563 -0.4670 C 0 0 0 0 0 0 -0.5351 1.5637 -1.5464 C 0 0 0 0 0 0 0.5803 2.3420 -1.5525 O 0 0 0 0 0 0 3.7524 5.1765 -0.1675 C 0 0 0 0 0 0 3.2445 6.3090 0.2018 N 0 0 0 0 0 0 5.1329 5.0123 -0.4474 N 0 0 0 0 0 0 7.1824 10.6949 0.6615 H 0 0 0 0 0 0 6.4259 11.8735 -0.4064 H 0 0 0 0 0 0 5.5434 10.4358 0.0748 H 0 0 0 0 0 0 6.3864 10.1951 -2.2535 H 0 0 0 0 0 0 8.8101 10.1914 -2.7652 H 0 0 0 0 0 0 8.3214 11.7379 -2.0888 H 0 0 0 0 0 0 9.1851 10.5741 -1.0872 H 0 0 0 0 0 0 7.8489 8.3702 -0.2881 H 0 0 0 0 0 0 7.7457 8.0761 -2.0115 H 0 0 0 0 0 0 1.1571 5.0483 -0.1020 H 0 0 0 0 0 0 -0.9516 3.3741 1.1533 H 0 0 0 0 0 0 -2.2617 1.3903 -0.2213 H 0 0 0 0 0 0 -0.6148 0.8673 -2.3689 H 0 0 0 0 0 0 2.2552 6.2306 0.3801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03862537 > 60.2455 > 4.98935e-05 > 1 > ZINC03862537-1260 $$$$ ZINC03862538 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.3213 3.2289 -3.9123 C 0 0 0 0 0 0 -4.4308 3.5515 -2.4120 C 0 0 0 0 0 0 -5.8991 3.7658 -2.0144 C 0 0 0 0 0 0 -3.7773 2.4665 -1.5350 C 0 0 0 0 0 0 -1.9739 2.4005 -1.7455 S 0 0 0 0 0 0 -1.5137 1.0572 -0.5834 C 0 0 0 0 0 0 -2.3847 0.3786 0.0865 N 0 0 0 0 0 0 -1.5729 -0.9323 0.8822 S 0 0 0 0 0 0 0.0140 -0.5265 0.1465 C 0 0 0 0 0 0 1.0927 -1.2407 0.1841 N 0 0 0 0 0 0 2.2260 -0.7788 -0.4775 C 0 0 0 0 0 0 3.1468 -1.5682 -0.6645 O 0 0 0 0 0 0 2.2556 0.6482 -0.8963 C 0 0 0 0 0 0 3.3859 1.2616 -1.3661 C 0 0 0 0 0 0 4.7811 0.9514 -1.5497 C 0 0 0 0 0 0 5.7523 1.6601 -2.2061 C 0 0 0 0 0 0 6.9838 0.9484 -2.1050 C 0 0 0 0 0 0 6.7463 -0.1912 -1.3916 C 0 0 0 0 0 0 5.4088 -0.1751 -1.0610 N 0 0 0 0 0 0 4.9271 -0.9163 -0.5634 H 0 0 0 0 0 0 1.0070 1.4285 -0.8524 C 0 0 0 0 0 0 0.9680 2.7039 -1.0743 N 0 0 0 0 0 0 -0.1497 0.6998 -0.4833 N 0 0 0 0 0 0 -4.8140 2.2865 -4.1538 H 0 0 0 0 0 0 -4.7836 4.0096 -4.5170 H 0 0 0 0 0 0 -3.2817 3.1500 -4.2311 H 0 0 0 0 0 0 -3.9045 4.4902 -2.2304 H 0 0 0 0 0 0 -5.9867 4.0478 -0.9646 H 0 0 0 0 0 0 -6.3554 4.5618 -2.6039 H 0 0 0 0 0 0 -6.4886 2.8608 -2.1653 H 0 0 0 0 0 0 -4.2022 1.4868 -1.7570 H 0 0 0 0 0 0 -3.9791 2.6661 -0.4818 H 0 0 0 0 0 0 3.2679 2.2850 -1.6808 H 0 0 0 0 0 0 5.5996 2.6028 -2.7120 H 0 0 0 0 0 0 7.9399 1.2401 -2.5163 H 0 0 0 0 0 0 7.3946 -1.0047 -1.0965 H 0 0 0 0 0 0 1.8819 3.0702 -1.2951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC03862538 > 64.8197 > 9.43213e-05 > 1 > ZINC03862538-1261 $$$$ ZINC03862802 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.5262 -2.5944 -0.1770 C 0 0 0 0 0 0 8.6618 -1.7771 -0.3266 C 0 0 0 0 0 0 8.5079 -0.3834 -0.4452 C 0 0 0 0 0 0 7.2237 0.1940 -0.4142 C 0 0 0 0 0 0 6.0746 -0.6196 -0.2629 C 0 0 0 0 0 0 6.2397 -2.0210 -0.1454 C 0 0 0 0 0 0 4.8649 -0.0166 -0.2397 N 0 0 0 0 0 0 3.5945 -0.5788 -0.0952 C 0 0 0 0 0 0 2.3943 0.0582 -0.1112 C 0 0 0 0 0 0 2.2611 1.5119 -0.2948 C 0 0 0 0 0 0 3.2037 2.2918 -0.4458 O 0 0 0 0 0 0 1.0206 2.0067 -0.2882 N 0 0 0 0 0 0 -0.1186 1.3223 -0.1501 C 0 0 0 0 0 0 -1.1853 1.9348 -0.1767 O 0 0 0 0 0 0 -0.0325 -0.0242 0.0127 N 0 0 0 0 0 0 1.1467 -0.7121 0.0639 C 0 0 0 0 0 0 1.1661 -1.9332 0.2616 O 0 0 0 0 0 0 -1.3052 -0.7789 0.0697 C 0 0 0 0 0 0 -1.9039 -0.9482 -1.3386 C 0 0 2 0 0 0 -2.1968 0.0171 -1.7565 H 0 0 0 0 0 0 -3.0870 -1.9098 -1.4091 C 0 0 0 0 0 0 -3.0414 -2.4294 -2.8396 C 0 0 0 0 0 0 -1.6731 -1.9835 -3.3630 C 0 0 0 0 0 0 -0.9639 -1.5497 -2.2117 O 0 0 0 0 0 0 7.0745 1.9109 -0.5634 Cl 0 0 0 0 0 0 7.6395 -3.6653 -0.0866 H 0 0 0 0 0 0 9.6485 -2.2174 -0.3510 H 0 0 0 0 0 0 9.3758 0.2489 -0.5608 H 0 0 0 0 0 0 5.3967 -2.6833 -0.0315 H 0 0 0 0 0 0 4.9066 0.9954 -0.3608 H 0 0 0 0 0 0 3.6070 -1.6482 0.0474 H 0 0 0 0 0 0 0.9327 3.0021 -0.4120 H 0 0 0 0 0 0 -1.1863 -1.7577 0.5362 H 0 0 0 0 0 0 -2.0236 -0.2671 0.7128 H 0 0 0 0 0 0 -2.9420 -2.7414 -0.7183 H 0 0 0 0 0 0 -4.0322 -1.4268 -1.1599 H 0 0 0 0 0 0 -3.1390 -3.5154 -2.8582 H 0 0 0 0 0 0 -3.8428 -2.0101 -3.4488 H 0 0 0 0 0 0 -1.1384 -2.7826 -3.8772 H 0 0 0 0 0 0 -1.7804 -1.1464 -4.0545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 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 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 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 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03862802 > 19_S_24_18_21_20 > 8.87404 > 8.15161e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC03862802-1262 $$$$ ZINC03863035 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.4332 -0.3148 1.5212 C 0 0 0 0 0 0 6.1718 0.4925 0.2381 C 0 0 0 0 0 0 6.7156 -0.2310 -1.0058 C 0 0 0 0 0 0 4.7017 0.7946 0.0838 C 0 0 0 0 0 0 3.7786 -0.0858 -0.0483 N 0 0 0 0 0 0 2.5609 0.4588 -0.1668 N 0 0 0 0 0 0 1.4469 -0.3591 -0.3459 C 0 0 0 0 0 0 1.5805 -1.6447 -0.4019 N 0 0 0 0 0 0 0.1872 0.3753 -0.4646 C 0 0 0 0 0 0 -0.9482 -0.3508 -0.6613 C 0 0 0 0 0 0 -2.3276 0.0955 -0.9152 C 0 0 0 0 0 0 -3.3607 -0.3307 -0.0548 C 0 0 0 0 0 0 -4.6938 0.0564 -0.2959 C 0 0 0 0 0 0 -5.0036 0.8617 -1.4074 C 0 0 0 0 0 0 -3.9812 1.2753 -2.2811 C 0 0 0 0 0 0 -2.6485 0.8872 -2.0403 C 0 0 0 0 0 0 -6.2843 1.2327 -1.6392 F 0 0 0 0 0 0 0.1779 1.8633 -0.3486 C 0 0 0 0 0 0 -0.8549 2.5296 -0.3494 O 0 0 0 0 0 0 1.4007 2.5337 -0.2097 N 0 0 0 0 0 0 2.4952 1.8475 -0.1217 C 0 0 0 0 0 0 4.1682 2.4789 0.0786 S 0 0 0 0 0 0 5.9394 -1.2873 1.4938 H 0 0 0 0 0 0 7.4999 -0.4926 1.6609 H 0 0 0 0 0 0 6.0737 0.2148 2.4047 H 0 0 0 0 0 0 6.7109 1.4366 0.3297 H 0 0 0 0 0 0 7.7881 -0.4071 -0.9182 H 0 0 0 0 0 0 6.2350 -1.1996 -1.1516 H 0 0 0 0 0 0 6.5559 0.3578 -1.9103 H 0 0 0 0 0 0 2.5617 -1.8712 -0.2938 H 0 0 0 0 0 0 -0.8575 -1.4266 -0.7222 H 0 0 0 0 0 0 -3.1313 -0.9523 0.7985 H 0 0 0 0 0 0 -5.4821 -0.2639 0.3686 H 0 0 0 0 0 0 -4.2229 1.8890 -3.1358 H 0 0 0 0 0 0 -1.8700 1.2049 -2.7184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03863035 > 28.3301 > 0.000106368 > 1 > ZINC03863035-1263 $$$$ ZINC03863139 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.3892 -4.3777 0.6978 C 0 0 0 0 0 0 4.1368 -2.8649 0.6908 C 0 0 0 0 0 0 3.5248 -2.3756 -0.6331 C 0 0 0 0 0 0 3.2889 -0.8918 -0.6174 C 0 0 0 0 0 0 2.2427 -0.3222 -0.1449 N 0 0 0 0 0 0 2.2939 1.0126 -0.2494 N 0 0 0 0 0 0 1.2475 1.7904 0.2428 C 0 0 0 0 0 0 0.2245 1.2325 0.8049 N 0 0 0 0 0 0 1.4447 3.2289 0.0632 C 0 0 0 0 0 0 0.4748 4.0606 0.5351 C 0 0 0 0 0 0 0.4321 5.5308 0.5945 C 0 0 0 0 0 0 1.4014 6.2654 1.3130 C 0 0 0 0 0 0 1.3222 7.6702 1.3832 C 0 0 0 0 0 0 0.2654 8.3483 0.7484 C 0 0 0 0 0 0 -0.7145 7.6212 0.0476 C 0 0 0 0 0 0 -0.6344 6.2163 -0.0232 C 0 0 0 0 0 0 0.1878 9.6978 0.8170 F 0 0 0 0 0 0 2.6640 3.7331 -0.6344 C 0 0 0 0 0 0 2.8442 4.9203 -0.8963 O 0 0 0 0 0 0 3.6410 2.8099 -1.0306 N 0 0 0 0 0 0 3.4346 1.5457 -0.8416 C 0 0 0 0 0 0 4.5247 0.1823 -1.2796 S 0 0 0 0 0 0 3.4627 -4.9350 0.5547 H 0 0 0 0 0 0 5.0812 -4.6686 -0.0933 H 0 0 0 0 0 0 4.8215 -4.6954 1.6474 H 0 0 0 0 0 0 5.0784 -2.3463 0.8793 H 0 0 0 0 0 0 3.4752 -2.6108 1.5210 H 0 0 0 0 0 0 2.5817 -2.8914 -0.8189 H 0 0 0 0 0 0 4.1818 -2.6338 -1.4646 H 0 0 0 0 0 0 0.3579 0.2286 0.7940 H 0 0 0 0 0 0 -0.3839 3.6151 1.0181 H 0 0 0 0 0 0 2.2132 5.7520 1.8071 H 0 0 0 0 0 0 2.0697 8.2307 1.9243 H 0 0 0 0 0 0 -1.5272 8.1449 -0.4330 H 0 0 0 0 0 0 -1.3927 5.6648 -0.5600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03863139 > 30.8894 > 0.000132635 > 1 > ZINC03863139-1264 $$$$ ZINC03863657 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.3707 4.8508 0.6443 C 0 0 0 0 0 0 -1.9463 5.0420 0.2540 C 0 0 0 0 0 0 -1.2339 6.0917 -0.2527 C 0 0 0 0 0 0 0.0979 5.6215 -0.4229 C 0 0 0 0 0 0 0.1051 4.3180 -0.0118 C 0 0 0 0 0 0 -1.1371 3.9611 0.4158 O 0 0 0 0 0 0 1.1411 3.3346 0.0481 C 0 0 0 0 0 0 1.1467 1.9899 -0.1374 C 0 0 0 0 0 0 2.3655 1.2397 0.1629 C 0 0 0 0 0 0 3.4374 1.7504 0.4886 O 0 0 0 0 0 0 2.2842 -0.0908 0.0979 N 0 0 0 0 0 0 1.2097 -0.8455 -0.2190 C 0 0 0 0 0 0 1.4064 -2.5051 -0.1510 S 0 0 0 0 0 0 0.0806 -0.1477 -0.5827 N 0 0 0 0 0 0 -0.0028 1.2162 -0.6455 C 0 0 0 0 0 0 -0.9835 1.7540 -1.1684 O 0 0 0 0 0 0 -1.1284 -0.8642 -0.8530 C 0 0 0 0 0 0 -1.4185 -1.3042 -2.1646 C 0 0 0 0 0 0 -2.6122 -2.0004 -2.4258 C 0 0 0 0 0 0 -3.5183 -2.2544 -1.3800 C 0 0 0 0 0 0 -3.2352 -1.8123 -0.0729 C 0 0 0 0 0 0 -2.0363 -1.1093 0.2054 C 0 0 0 0 0 0 -1.6866 -0.6435 1.4572 O 0 0 0 0 0 0 -2.5905 -0.8603 2.5296 C 0 0 0 0 0 0 -3.4649 4.7598 1.7262 H 0 0 0 0 0 0 -3.9821 5.6918 0.3178 H 0 0 0 0 0 0 -3.7730 3.9440 0.1919 H 0 0 0 0 0 0 -1.6234 7.0735 -0.4788 H 0 0 0 0 0 0 0.9461 6.1687 -0.8071 H 0 0 0 0 0 0 2.0617 3.7723 0.4075 H 0 0 0 0 0 0 3.1219 -0.5968 0.3387 H 0 0 0 0 0 0 -0.7272 -1.1084 -2.9709 H 0 0 0 0 0 0 -2.8324 -2.3380 -3.4281 H 0 0 0 0 0 0 -4.4353 -2.7894 -1.5806 H 0 0 0 0 0 0 -3.9566 -2.0264 0.6999 H 0 0 0 0 0 0 -3.5522 -0.3803 2.3433 H 0 0 0 0 0 0 -2.7448 -1.9248 2.7113 H 0 0 0 0 0 0 -2.1776 -0.4273 3.4405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03863657 > -22.0203 > 0.000135316 > 1 > ZINC03863657-1265 $$$$ ZINC03863735 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.4679 -0.6487 -0.0818 C 0 0 0 0 0 0 -0.0335 -0.0807 -0.0263 C 0 0 1 0 0 0 0.4465 -0.5060 0.8553 H 0 0 0 0 0 0 0.7687 -0.6079 -1.2338 C 0 0 0 0 0 0 2.2181 -0.1220 -1.1994 C 0 0 0 0 0 0 2.2883 1.4066 -1.1427 C 0 0 0 0 0 0 1.4997 1.9691 0.0420 C 0 0 0 0 0 0 2.0563 2.8119 0.9435 C 0 0 0 0 0 0 3.3992 3.4089 0.9195 C 0 0 0 0 0 0 4.1941 3.3535 2.0836 C 0 0 0 0 0 0 5.4804 3.9281 2.0970 C 0 0 0 0 0 0 5.9778 4.5698 0.9474 C 0 0 0 0 0 0 5.1865 4.6396 -0.2144 C 0 0 0 0 0 0 3.9006 4.0646 -0.2271 C 0 0 0 0 0 0 7.5520 5.2733 0.9635 Cl 0 0 0 0 0 0 0.0337 1.4786 0.1043 C 0 0 2 0 0 0 -0.8096 2.0564 1.2914 C 0 0 0 0 0 0 -0.4588 1.6149 2.6412 N 0 0 0 0 0 0 -0.0734 2.3335 3.6986 C 0 0 0 0 0 0 0.1191 1.6198 4.7981 N 0 0 0 0 0 0 -0.2266 0.3835 4.3332 C 0 0 0 0 0 0 -0.5980 0.3312 3.0541 N 0 0 0 0 0 0 -0.6122 1.9840 -1.0474 O 0 0 0 0 0 0 -2.0300 -0.2518 -0.9272 H 0 0 0 0 0 0 -1.4540 -1.7344 -0.1770 H 0 0 0 0 0 0 -2.0303 -0.4252 0.8237 H 0 0 0 0 0 0 0.7605 -1.6988 -1.2336 H 0 0 0 0 0 0 0.2976 -0.3059 -2.1698 H 0 0 0 0 0 0 2.7264 -0.5431 -0.3302 H 0 0 0 0 0 0 2.7551 -0.4878 -2.0756 H 0 0 0 0 0 0 3.3392 1.6841 -1.0988 H 0 0 0 0 0 0 1.8968 1.8379 -2.0644 H 0 0 0 0 0 0 1.4556 3.1933 1.7467 H 0 0 0 0 0 0 3.8229 2.8617 2.9716 H 0 0 0 0 0 0 6.0873 3.8773 2.9891 H 0 0 0 0 0 0 5.5663 5.1378 -1.0942 H 0 0 0 0 0 0 3.2966 4.1340 -1.1204 H 0 0 0 0 0 0 -0.7741 3.1463 1.2696 H 0 0 0 0 0 0 -1.8638 1.8196 1.1469 H 0 0 0 0 0 0 0.0702 3.4041 3.6660 H 0 0 0 0 0 0 -0.2121 -0.5002 4.9549 H 0 0 0 0 0 0 -0.2530 1.5221 -1.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03863735 > 2_S_16_4_1_3 > 16_S_23_17_7_2 > 21.4214 > 0.00012241 > 1 > 2_S_16_4_1_3 > 16_S_23_17_7_2 > 2_S_16_4_1_3 > 16_S_23_17_7_2 > ZINC03863735-1266 $$$$ ZINC03864196 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 7.2022 1.3774 1.4559 C 0 0 0 0 0 0 7.1182 2.6626 0.8607 O 0 0 0 0 0 0 5.9025 3.0605 0.3473 C 0 0 0 0 0 0 4.7243 2.2640 0.3322 C 0 0 0 0 0 0 3.5071 2.7506 -0.2146 C 0 0 0 0 0 0 3.4602 4.0539 -0.7686 C 0 0 0 0 0 0 4.6304 4.8263 -0.7475 C 0 0 0 0 0 0 5.8059 4.3475 -0.2091 C 0 0 0 0 0 0 6.7720 5.2954 -0.3214 O 0 0 0 0 0 0 6.1624 6.3971 -0.9412 C 0 0 0 0 0 0 4.8214 6.0854 -1.2171 O 0 0 0 0 0 0 2.3291 1.8644 -0.2015 C 0 0 0 0 0 0 1.0441 2.1475 0.1094 C 0 0 0 0 0 0 0.4745 3.3725 0.6348 C 0 0 0 0 0 0 1.0369 4.4254 0.9341 O 0 0 0 0 0 0 -0.8411 3.1032 0.7706 N 0 0 0 0 0 0 -1.1273 1.8369 0.4000 C 0 0 0 0 0 0 -2.2229 1.2829 0.4010 O 0 0 0 0 0 0 0.0046 1.2570 0.0159 N 0 0 0 0 0 0 -1.8104 4.0397 1.2503 C 0 0 0 0 0 0 -1.8505 5.3607 0.7405 C 0 0 0 0 0 0 -2.8046 6.2822 1.2137 C 0 0 0 0 0 0 -3.7308 5.8959 2.1995 C 0 0 0 0 0 0 -3.7019 4.5868 2.7135 C 0 0 0 0 0 0 -2.7477 3.6637 2.2436 C 0 0 0 0 0 0 -4.8993 7.0249 2.7767 Cl 0 0 0 0 0 0 8.2145 1.2191 1.8275 H 0 0 0 0 0 0 6.5217 1.2855 2.3036 H 0 0 0 0 0 0 6.9894 0.5890 0.7328 H 0 0 0 0 0 0 4.7337 1.2672 0.7449 H 0 0 0 0 0 0 2.5585 4.4584 -1.2032 H 0 0 0 0 0 0 6.2074 7.2602 -0.2758 H 0 0 0 0 0 0 6.6844 6.6297 -1.8700 H 0 0 0 0 0 0 2.5341 0.8677 -0.5635 H 0 0 0 0 0 0 0.0905 0.3113 -0.3183 H 0 0 0 0 0 0 -1.1470 5.6810 -0.0147 H 0 0 0 0 0 0 -2.8255 7.2882 0.8213 H 0 0 0 0 0 0 -4.4141 4.2907 3.4694 H 0 0 0 0 0 0 -2.7455 2.6635 2.6528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 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 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03864196 > 50.1195 > 4.5207e-05 > 1 > ZINC03864196-1267 $$$$ ZINC03864291 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 12.5508 9.3255 0.8267 C 0 0 0 0 0 0 11.7181 8.8295 1.8644 O 0 0 0 0 0 0 10.7253 7.9356 1.5294 C 0 0 0 0 0 0 9.9299 7.4433 2.5826 C 0 0 0 0 0 0 8.8927 6.5241 2.3369 C 0 0 0 0 0 0 8.6355 6.0798 1.0217 C 0 0 0 0 0 0 9.4238 6.5744 -0.0409 C 0 0 0 0 0 0 10.4620 7.4922 0.2097 C 0 0 0 0 0 0 7.5807 5.1549 0.7712 N 0 0 0 0 0 0 6.2824 5.4811 0.9410 C 0 0 0 0 0 0 5.8255 6.5622 1.3126 O 0 0 0 0 0 0 5.5625 4.2844 0.5890 C 0 0 0 0 0 0 4.2198 4.1550 0.5889 C 0 0 0 0 0 0 3.4308 2.9473 0.2882 C 0 0 0 0 0 0 2.1415 3.1127 -0.2844 C 0 0 0 0 0 0 1.3437 1.9977 -0.6288 C 0 0 0 0 0 0 1.8689 0.7197 -0.3889 C 0 0 0 0 0 0 3.1188 0.5465 0.1651 C 0 0 0 0 0 0 3.9291 1.6377 0.5153 C 0 0 0 0 0 0 3.3800 -0.7787 0.2938 O 0 0 0 0 0 0 2.2451 -1.4433 -0.2010 C 0 0 0 0 0 0 1.3051 -0.4907 -0.6284 O 0 0 0 0 0 0 6.5148 3.3633 0.2347 N 0 0 0 0 0 0 7.7543 3.8686 0.3455 C 0 0 0 0 0 0 9.1434 3.0128 0.0168 S 0 0 0 0 0 0 13.0949 8.5195 0.3325 H 0 0 0 0 0 0 11.9753 9.8819 0.0857 H 0 0 0 0 0 0 13.2871 10.0075 1.2516 H 0 0 0 0 0 0 10.1200 7.7774 3.5919 H 0 0 0 0 0 0 8.2969 6.1659 3.1637 H 0 0 0 0 0 0 9.2414 6.2468 -1.0541 H 0 0 0 0 0 0 11.0431 7.8399 -0.6301 H 0 0 0 0 0 0 3.6405 5.0175 0.8935 H 0 0 0 0 0 0 1.7564 4.1055 -0.4692 H 0 0 0 0 0 0 0.3631 2.1207 -1.0642 H 0 0 0 0 0 0 4.8902 1.4563 0.9701 H 0 0 0 0 0 0 2.5293 -2.0794 -1.0402 H 0 0 0 0 0 0 1.8092 -2.0595 0.5865 H 0 0 0 0 0 0 6.3143 2.4317 -0.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 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 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 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 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03864291 > 45.6402 > 8.55896e-05 > 1 > ZINC03864291-1268 $$$$ ZINC03866842 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 7.3740 0.0767 1.5362 C 0 0 0 0 0 0 8.5718 0.8098 1.5007 C 0 0 0 0 0 0 8.5973 2.0756 0.8869 C 0 0 0 0 0 0 7.4306 2.6325 0.3140 C 0 0 0 0 0 0 6.2135 1.8923 0.3535 C 0 0 0 0 0 0 6.2077 0.6111 0.9589 C 0 0 0 0 0 0 4.9730 2.3952 -0.2822 C 0 0 0 0 0 0 3.7944 2.4071 0.2426 N 0 0 0 0 0 0 3.6276 2.0401 1.5471 N 0 0 0 0 0 0 2.4454 1.9290 2.1970 C 0 0 0 0 0 0 2.3984 1.4118 3.7743 S 0 0 0 0 0 0 1.3959 2.2787 1.4106 N 0 0 0 0 0 0 -0.0143 2.2713 1.7961 C 0 0 0 0 0 0 -0.4162 3.6322 2.4000 C 0 0 0 0 0 0 -1.9144 3.6739 2.7404 C 0 0 0 0 0 0 -2.7766 3.3423 1.5122 C 0 0 0 0 0 0 -2.3790 1.9859 0.9087 C 0 0 0 0 0 0 -0.8813 1.9461 0.5653 C 0 0 0 0 0 0 7.5298 3.9683 -0.3061 N 0 3 0 0 0 0 8.4961 4.1809 -1.0301 O 0 0 0 0 0 0 6.6713 4.8037 -0.0455 O 0 5 0 0 0 0 7.3512 -0.9015 1.9968 H 0 0 0 0 0 0 9.4718 0.4000 1.9380 H 0 0 0 0 0 0 9.5222 2.6345 0.8568 H 0 0 0 0 0 0 5.3045 0.0156 0.9699 H 0 0 0 0 0 0 5.0727 2.8029 -1.2891 H 0 0 0 0 0 0 4.4667 1.8198 2.0662 H 0 0 0 0 0 0 1.6326 2.5753 0.4748 H 0 0 0 0 0 0 -0.1898 1.4906 2.5381 H 0 0 0 0 0 0 0.1664 3.8280 3.3014 H 0 0 0 0 0 0 -0.1800 4.4353 1.7007 H 0 0 0 0 0 0 -2.1799 4.6578 3.1287 H 0 0 0 0 0 0 -2.1244 2.9611 3.5392 H 0 0 0 0 0 0 -2.6633 4.1262 0.7619 H 0 0 0 0 0 0 -3.8314 3.3320 1.7898 H 0 0 0 0 0 0 -2.9716 1.7877 0.0149 H 0 0 0 0 0 0 -2.6120 1.1886 1.6161 H 0 0 0 0 0 0 -0.6771 2.6585 -0.2352 H 0 0 0 0 0 0 -0.6222 0.9599 0.1775 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 19 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 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03866842 > 18.2209 > 0.000111718 > 1 > ZINC03866842-1269 $$$$ ZINC03866858 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.5999 1.5921 -2.2494 C 0 0 0 0 0 0 -0.0084 2.0958 -0.9353 C 0 0 0 0 0 0 -0.2806 0.9528 0.0604 C 0 0 0 0 0 0 -0.9910 1.3965 1.3301 C 0 0 0 0 0 0 -1.9927 0.7008 1.9009 C 0 0 0 0 0 0 -2.6187 1.2048 3.1267 C 0 0 0 0 0 0 -3.5274 0.5840 3.6733 O 0 0 0 0 0 0 -2.1386 2.4179 3.6424 N 0 0 0 0 0 0 0.2291 3.0316 1.4523 H 0 0 0 0 0 0 -1.1786 3.0555 3.0418 C 0 0 0 0 0 0 -0.5604 2.5864 1.8877 N 0 0 0 0 0 0 -0.4996 4.6442 3.6305 S 0 0 0 0 0 0 0.4324 5.2929 2.2133 C 0 0 0 0 0 0 0.9712 6.6436 2.5397 C 0 0 0 0 0 0 2.2716 6.8442 2.7884 N 0 0 0 0 0 0 2.4973 8.1869 3.0747 C 0 0 0 0 0 0 3.7348 8.7820 3.3968 C 0 0 0 0 0 0 3.8363 10.1619 3.6636 C 0 0 0 0 0 0 2.6889 10.9761 3.6095 C 0 0 0 0 0 0 1.4398 10.4107 3.2893 C 0 0 0 0 0 0 1.3502 9.0315 3.0252 C 0 0 0 0 0 0 -0.0666 8.0756 2.6043 S 0 0 0 0 0 0 1.5518 1.0882 -2.0784 H 0 0 0 0 0 0 -0.0660 0.8878 -2.7494 H 0 0 0 0 0 0 0.7816 2.4184 -2.9375 H 0 0 0 0 0 0 -0.9411 2.6198 -1.1513 H 0 0 0 0 0 0 0.6687 2.8303 -0.4996 H 0 0 0 0 0 0 -0.8961 0.1969 -0.4306 H 0 0 0 0 0 0 0.6495 0.4536 0.3362 H 0 0 0 0 0 0 -2.3397 -0.2280 1.4725 H 0 0 0 0 0 0 1.2593 4.6265 1.9678 H 0 0 0 0 0 0 -0.2202 5.3703 1.3432 H 0 0 0 0 0 0 4.6122 8.1559 3.4390 H 0 0 0 0 0 0 4.7956 10.5950 3.9107 H 0 0 0 0 0 0 2.7684 12.0354 3.8160 H 0 0 0 0 0 0 0.5520 11.0245 3.2468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M END > ZINC03866858 > -7.67355 > 6.04306e-05 > 1 > ZINC03866858-1270 $$$$ ZINC03866960 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.3189 3.7950 -0.2766 C 0 0 0 0 0 0 4.1910 4.8001 -0.1122 C 0 0 0 0 0 0 4.4926 6.1788 -0.1232 C 0 0 0 0 0 0 3.4692 7.1338 0.0221 C 0 0 0 0 0 0 2.1367 6.7132 0.1823 C 0 0 0 0 0 0 1.8288 5.3401 0.1956 C 0 0 0 0 0 0 2.8486 4.3751 0.0431 C 0 0 0 0 0 0 2.5664 3.0588 0.0718 N 0 0 0 0 0 0 1.5061 2.2836 -0.3823 C 0 0 0 0 0 0 0.3897 2.7593 -0.9427 N 0 0 0 0 0 0 -0.4923 1.7465 -1.2922 N 0 0 0 0 0 0 -0.0182 0.5371 -0.9761 C 0 0 0 0 0 0 1.5748 0.5362 -0.2328 S 0 0 0 0 0 0 -0.8786 -0.9683 -1.2587 S 0 0 0 0 0 0 -2.4937 -0.6291 -0.5853 C 0 0 0 0 0 0 -3.5712 -0.9725 -1.3364 C 0 0 0 0 0 0 -5.0498 -0.8164 -1.0064 C 0 0 0 0 0 0 -3.4485 -1.5329 -2.5506 O 0 0 0 0 0 0 -2.6621 -0.0034 0.7579 C 0 0 0 0 0 0 -3.6664 0.6082 1.1173 O 0 0 0 0 0 0 -1.5269 -0.1208 1.7700 C 0 0 0 0 0 0 5.1171 3.1320 -1.1184 H 0 0 0 0 0 0 6.2703 4.2924 -0.4657 H 0 0 0 0 0 0 5.4273 3.1944 0.6265 H 0 0 0 0 0 0 5.5124 6.5136 -0.2450 H 0 0 0 0 0 0 3.7060 8.1880 0.0114 H 0 0 0 0 0 0 1.3474 7.4417 0.2963 H 0 0 0 0 0 0 0.7999 5.0388 0.3280 H 0 0 0 0 0 0 3.3695 2.5033 0.3144 H 0 0 0 0 0 0 -5.3188 0.2407 -0.9843 H 0 0 0 0 0 0 -5.7030 -1.3127 -1.7249 H 0 0 0 0 0 0 -5.2672 -1.2383 -0.0243 H 0 0 0 0 0 0 -4.3156 -1.6318 -2.9116 H 0 0 0 0 0 0 -0.9343 -1.0181 1.5958 H 0 0 0 0 0 0 -0.8816 0.7551 1.7143 H 0 0 0 0 0 0 -1.9376 -0.1755 2.7780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03866960 > -7.79363 > 4.00906e-05 > 1 > ZINC03866960-1271 $$$$ ZINC03866960 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.0553 3.8863 -1.2204 C 0 0 0 0 0 0 3.9925 4.8192 -0.6643 C 0 0 0 0 0 0 4.3458 6.1456 -0.3361 C 0 0 0 0 0 0 3.3842 7.0317 0.1842 C 0 0 0 0 0 0 2.0609 6.5950 0.3761 C 0 0 0 0 0 0 1.7014 5.2741 0.0498 C 0 0 0 0 0 0 2.6617 4.3760 -0.4655 C 0 0 0 0 0 0 2.3243 3.1152 -0.7960 N 0 0 0 0 0 0 1.4497 2.1707 -0.2709 C 0 0 0 0 0 0 0.6012 2.3858 0.7400 N 0 0 0 0 0 0 -0.1423 1.2559 1.0462 N 0 0 0 0 0 0 0.1551 0.2254 0.2480 C 0 0 0 0 0 0 1.4313 0.5406 -0.9204 S 0 0 0 0 0 0 -0.5854 -1.3711 0.3711 S 0 0 0 0 0 0 -2.3461 -0.9545 0.0495 C 0 0 0 0 0 0 -2.5715 -0.3151 -1.3390 C 0 0 0 0 0 0 -4.0037 -0.1888 -1.8487 C 0 0 0 0 0 0 -1.6376 0.0135 -2.0718 O 0 0 0 0 0 0 -2.9738 -0.1326 1.1958 C 0 0 0 0 0 0 -3.7084 0.8365 1.0076 O 0 0 0 0 0 0 -2.7233 -0.6187 2.6191 C 0 0 0 0 0 0 4.8093 3.5967 -2.2420 H 0 0 0 0 0 0 6.0359 4.3622 -1.2324 H 0 0 0 0 0 0 5.1289 2.9869 -0.6082 H 0 0 0 0 0 0 5.3586 6.4922 -0.4805 H 0 0 0 0 0 0 3.6606 8.0458 0.4345 H 0 0 0 0 0 0 1.3178 7.2713 0.7720 H 0 0 0 0 0 0 0.6778 4.9616 0.1959 H 0 0 0 0 0 0 2.9548 2.7119 -1.4684 H 0 0 0 0 0 0 -4.3873 0.8082 -1.6315 H 0 0 0 0 0 0 -4.0346 -0.3436 -2.9269 H 0 0 0 0 0 0 -4.6529 -0.9222 -1.3717 H 0 0 0 0 0 0 -2.8810 -1.9031 0.0339 H 0 0 0 0 0 0 -2.6205 -1.7031 2.6454 H 0 0 0 0 0 0 -1.8085 -0.1712 3.0077 H 0 0 0 0 0 0 -3.5504 -0.3302 3.2673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03866960 > -21.5295 > 5.56577e-05 > 1 > ZINC03866960-1272 $$$$ ZINC03867155 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6252 0.7907 2.8416 C 0 0 0 0 0 0 0.8819 1.2868 1.7377 O 0 0 0 0 0 0 1.5597 1.9948 0.7651 C 0 0 0 0 0 0 2.9517 2.2501 0.7831 C 0 0 0 0 0 0 3.5586 2.9754 -0.2611 C 0 0 0 0 0 0 2.7672 3.4746 -1.3165 C 0 0 0 0 0 0 1.3743 3.2251 -1.3596 C 0 0 0 0 0 0 0.7912 2.4826 -0.3100 C 0 0 0 0 0 0 -0.5447 2.2146 -0.3055 O 0 0 0 0 0 0 0.5457 3.6641 -2.3720 O 0 0 0 0 0 0 1.1189 4.3931 -3.4461 C 0 0 0 0 0 0 5.0032 3.2302 -0.2178 C 0 0 0 0 0 0 5.9058 3.0152 -1.1987 C 0 0 0 0 0 0 5.8011 2.3653 -2.5103 C 0 0 0 0 0 0 4.7531 1.6892 -3.1666 C 0 0 0 0 0 0 4.9998 1.1627 -4.4555 C 0 0 0 0 0 0 6.2716 1.2986 -5.0631 C 0 0 0 0 0 0 7.3224 1.9560 -4.3857 C 0 0 0 0 0 0 7.0490 2.4718 -3.1075 C 0 0 0 0 0 0 7.9132 3.1219 -2.2228 N 0 0 0 0 0 0 7.2991 3.4411 -1.0759 C 0 0 0 0 0 0 7.8473 3.9937 -0.1263 O 0 0 0 0 0 0 6.5447 0.6447 -6.6349 Cl 0 0 0 0 0 0 0.9541 0.2646 3.5205 H 0 0 0 0 0 0 2.3905 0.0824 2.5211 H 0 0 0 0 0 0 2.0935 1.6000 3.4034 H 0 0 0 0 0 0 3.5767 1.8910 1.5862 H 0 0 0 0 0 0 3.2548 4.0463 -2.0908 H 0 0 0 0 0 0 -0.7461 1.7214 0.4765 H 0 0 0 0 0 0 1.5695 5.3242 -3.1001 H 0 0 0 0 0 0 1.8675 3.8018 -3.9752 H 0 0 0 0 0 0 0.3378 4.6513 -4.1610 H 0 0 0 0 0 0 5.3464 3.7361 0.6753 H 0 0 0 0 0 0 3.7869 1.5527 -2.7069 H 0 0 0 0 0 0 4.2114 0.6431 -4.9809 H 0 0 0 0 0 0 8.2988 2.0473 -4.8380 H 0 0 0 0 0 0 8.8859 3.3030 -2.4124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC03867155 > 23.4937 > 9.92747e-05 > 1 > ZINC03867155-1273 $$$$ ZINC03867156 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 8.2542 2.2319 -0.4546 C 0 0 0 0 0 0 7.5258 3.4427 -0.5804 O 0 0 0 0 0 0 6.1520 3.4006 -0.4541 C 0 0 0 0 0 0 5.4127 2.2101 -0.2469 C 0 0 0 0 0 0 4.0073 2.2368 -0.1290 C 0 0 0 0 0 0 3.3320 3.4720 -0.2270 C 0 0 0 0 0 0 4.0492 4.6761 -0.4179 C 0 0 0 0 0 0 5.4507 4.6225 -0.5370 C 0 0 0 0 0 0 6.1137 5.7969 -0.7323 O 0 0 0 0 0 0 3.4660 5.9245 -0.5049 O 0 0 0 0 0 0 2.0927 6.0354 -0.1584 C 0 0 0 0 0 0 3.2971 0.9615 0.0815 C 0 0 0 0 0 0 2.2540 0.6643 0.8906 C 0 0 0 0 0 0 1.5689 -0.6222 0.9827 C 0 0 0 0 0 0 1.7587 -1.8351 0.2945 C 0 0 0 0 0 0 0.9129 -2.9211 0.6202 C 0 0 0 0 0 0 -0.0918 -2.7863 1.6106 C 0 0 0 0 0 0 -0.2681 -1.5615 2.2935 C 0 0 0 0 0 0 0.5854 -0.4997 1.9494 C 0 0 0 0 0 0 0.6343 0.7980 2.4618 N 0 0 0 0 0 0 1.6035 1.5260 1.8882 C 0 0 0 0 0 0 1.8510 2.6847 2.2074 O 0 0 0 0 0 0 -1.1077 -4.1278 1.9864 Cl 0 0 0 0 0 0 9.3185 2.4419 -0.5592 H 0 0 0 0 0 0 8.1031 1.7755 0.5246 H 0 0 0 0 0 0 7.9808 1.5197 -1.2341 H 0 0 0 0 0 0 5.9111 1.2566 -0.1717 H 0 0 0 0 0 0 2.2561 3.4794 -0.1583 H 0 0 0 0 0 0 5.4733 6.4933 -0.7430 H 0 0 0 0 0 0 1.4583 5.5200 -0.8805 H 0 0 0 0 0 0 1.8975 5.6400 0.8400 H 0 0 0 0 0 0 1.8042 7.0864 -0.1586 H 0 0 0 0 0 0 3.6379 0.1697 -0.5681 H 0 0 0 0 0 0 2.5239 -1.9388 -0.4605 H 0 0 0 0 0 0 1.0324 -3.8657 0.1095 H 0 0 0 0 0 0 -1.0313 -1.4549 3.0502 H 0 0 0 0 0 0 0.0335 1.1389 3.1951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC03867156 > 25.7517 > 8.4389e-05 > 1 > ZINC03867156-1274 $$$$ ZINC03867227 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.6065 3.6322 -0.0648 C 0 0 0 0 0 0 1.0533 2.1714 0.0079 C 0 0 0 0 0 0 -0.1056 1.3612 0.1408 O 0 0 0 0 0 0 0.0406 -0.0051 0.2731 C 0 0 0 0 0 0 1.3024 -0.6499 0.2088 C 0 0 0 0 0 0 1.4230 -2.0452 0.3781 C 0 0 0 0 0 0 0.2669 -2.8064 0.6478 C 0 0 0 0 0 0 -0.9906 -2.1836 0.7075 C 0 0 0 0 0 0 -1.1207 -0.7935 0.5033 C 0 0 0 0 0 0 -2.3929 -0.2708 0.5837 O 0 0 0 0 0 0 -2.7681 0.6828 -0.4001 C 0 0 0 0 0 0 -2.6227 -3.3179 1.0727 Br 0 0 0 0 0 0 2.7776 -2.6870 0.3240 C 0 0 0 0 0 0 3.7757 -2.0632 0.6748 O 0 0 0 0 0 0 2.8001 -3.9186 -0.2096 N 0 0 0 0 0 0 3.9134 -4.7857 -0.3884 C 0 0 0 0 0 0 5.1413 -4.6547 0.3012 C 0 0 0 0 0 0 6.1597 -5.5887 0.0464 C 0 0 0 0 0 0 5.9193 -6.6166 -0.8794 C 0 0 0 0 0 0 4.7513 -6.7558 -1.5336 N 0 0 0 0 0 0 3.7787 -5.8601 -1.2885 C 0 0 0 0 0 0 -0.0515 3.7971 -0.9182 H 0 0 0 0 0 0 0.0642 3.9186 0.8366 H 0 0 0 0 0 0 1.4632 4.2983 -0.1671 H 0 0 0 0 0 0 1.7176 2.0334 0.8626 H 0 0 0 0 0 0 1.5998 1.9108 -0.8998 H 0 0 0 0 0 0 2.2092 -0.0892 0.0350 H 0 0 0 0 0 0 0.3259 -3.8702 0.8245 H 0 0 0 0 0 0 -3.8411 0.6108 -0.5764 H 0 0 0 0 0 0 -2.5625 1.6976 -0.0589 H 0 0 0 0 0 0 -2.2654 0.5176 -1.3545 H 0 0 0 0 0 0 1.9188 -4.2445 -0.5741 H 0 0 0 0 0 0 5.3207 -3.8746 1.0250 H 0 0 0 0 0 0 7.1101 -5.5192 0.5541 H 0 0 0 0 0 0 6.6826 -7.3495 -1.0960 H 0 0 0 0 0 0 2.8569 -6.0075 -1.8324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC03867227 > -27.0043 > 0.000103327 > 1 > ZINC03867227-1275 $$$$ ZINC03867241 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.2772 5.1352 0.8304 C 0 0 0 0 0 0 2.7593 3.7927 0.5860 N 0 0 0 0 0 0 3.5749 2.6510 0.5363 C 0 0 0 0 0 0 4.9687 2.5539 0.7059 C 0 0 0 0 0 0 5.5486 1.2673 0.6460 C 0 0 0 0 0 0 4.7421 0.1233 0.4365 C 0 0 0 0 0 0 3.3450 0.2479 0.2726 C 0 0 0 0 0 0 2.7793 1.5378 0.3067 C 0 0 0 0 0 0 1.4027 2.0206 0.1818 C 0 0 0 0 0 0 0.2414 1.3779 -0.0661 C 0 0 0 0 0 0 0.0648 -0.0336 -0.4245 C 0 0 0 0 0 0 0.7497 -0.5975 -1.5219 C 0 0 0 0 0 0 0.5653 -1.9522 -1.8628 C 0 0 0 0 0 0 -0.3221 -2.7623 -1.1129 C 0 0 0 0 0 0 -1.0161 -2.1857 -0.0317 C 0 0 0 0 0 0 -0.8322 -0.8335 0.3104 C 0 0 0 0 0 0 -1.8722 -2.9677 0.6808 O 0 0 0 0 0 0 -0.5687 -4.0961 -1.3646 O 0 0 0 0 0 0 0.1359 -4.7123 -2.4326 C 0 0 0 0 0 0 1.4613 3.4649 0.4030 C 0 0 0 0 0 0 0.5200 4.2588 0.4156 O 0 0 0 0 0 0 5.5951 -1.7051 0.3749 Br 0 0 0 0 0 0 4.0258 5.3938 0.0817 H 0 0 0 0 0 0 2.4905 5.8903 0.7902 H 0 0 0 0 0 0 3.7399 5.1862 1.8160 H 0 0 0 0 0 0 5.5785 3.4278 0.8833 H 0 0 0 0 0 0 6.6149 1.1492 0.7720 H 0 0 0 0 0 0 2.7423 -0.6365 0.1405 H 0 0 0 0 0 0 -0.6652 1.9682 -0.0979 H 0 0 0 0 0 0 1.4244 0.0110 -2.1070 H 0 0 0 0 0 0 1.1140 -2.3441 -2.7049 H 0 0 0 0 0 0 -1.3771 -0.4165 1.1450 H 0 0 0 0 0 0 -1.8630 -3.8380 0.3054 H 0 0 0 0 0 0 -0.1030 -4.2459 -3.3893 H 0 0 0 0 0 0 1.2144 -4.6769 -2.2721 H 0 0 0 0 0 0 -0.1528 -5.7614 -2.4970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 M END > ZINC03867241 > 31.0947 > 6.60535e-05 > 1 > ZINC03867241-1276 $$$$ ZINC03867450 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2919 3.2846 1.6085 C 0 0 0 0 0 0 -0.7782 2.2748 1.8750 C 0 0 0 0 0 0 -0.7125 0.9196 1.6623 C 0 0 0 0 0 0 -2.1911 0.1117 2.1120 S 0 0 0 0 0 0 -2.8498 1.6787 2.5794 C 0 0 0 0 0 0 -2.0041 2.6947 2.3989 N 0 0 0 0 0 0 -4.1268 1.9572 3.1031 N 0 0 0 0 0 0 -5.1270 1.1032 3.3647 C 0 0 0 0 0 0 -5.0698 -0.1093 3.1749 O 0 0 0 0 0 0 -6.4120 1.7021 3.9358 C 0 0 0 0 0 0 -6.3784 3.5134 4.1740 S 0 0 0 0 0 0 -8.0014 3.7474 4.8230 C 0 0 0 0 0 0 -8.8649 2.7515 5.0130 N 0 0 0 0 0 0 -9.9682 3.4046 5.5226 C 0 0 0 0 0 0 -11.2211 2.8987 5.9285 C 0 0 0 0 0 0 -12.2154 3.7676 6.4266 C 0 0 0 0 0 0 -11.9683 5.1532 6.5247 C 0 0 0 0 0 0 -10.7235 5.6799 6.1248 C 0 0 0 0 0 0 -9.7365 4.8062 5.6288 C 0 0 0 0 0 0 -8.4394 4.9827 5.1605 N 0 0 0 0 0 0 -7.7056 6.2320 5.0549 C 0 0 0 0 0 0 1.1905 2.8200 1.2028 H 0 0 0 0 0 0 0.5740 3.8069 2.5228 H 0 0 0 0 0 0 -0.0457 4.0329 0.8913 H 0 0 0 0 0 0 0.1111 0.3431 1.2695 H 0 0 0 0 0 0 -4.3145 2.9263 3.3087 H 0 0 0 0 0 0 -7.2337 1.4443 3.2667 H 0 0 0 0 0 0 -6.6162 1.2191 4.8920 H 0 0 0 0 0 0 -11.4075 1.8383 5.8524 H 0 0 0 0 0 0 -13.1726 3.3688 6.7349 H 0 0 0 0 0 0 -12.7375 5.8111 6.9080 H 0 0 0 0 0 0 -10.5309 6.7390 6.1983 H 0 0 0 0 0 0 -7.4271 6.4084 4.0153 H 0 0 0 0 0 0 -8.3144 7.0665 5.4017 H 0 0 0 0 0 0 -6.8015 6.1803 5.6623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03867450 > -36.8445 > 0.000126913 > 1 > ZINC03867450-1277 $$$$ ZINC03867450 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.1427 2.2710 4.5443 C 0 0 0 0 0 0 -2.3378 3.0675 4.1260 C 0 0 0 0 0 0 -2.6935 4.3218 4.5588 C 0 0 0 0 0 0 -4.1580 4.8891 3.8008 S 0 0 0 0 0 0 -4.2225 3.3724 2.9047 C 0 0 0 0 0 0 -3.2296 2.5325 3.1917 N 0 0 0 0 0 0 -5.1941 2.9548 1.9752 N 0 0 0 0 0 0 -6.3185 3.5910 1.6232 C 0 0 0 0 0 0 -6.6820 4.6800 2.0660 O 0 0 0 0 0 0 -7.2672 2.8325 0.6982 C 0 0 0 0 0 0 -8.4859 1.8530 1.6329 S 0 0 0 0 0 0 -8.6892 2.7126 3.1576 C 0 0 0 0 0 0 -9.2963 4.2695 4.6625 C 0 0 0 0 0 0 -9.8450 5.3599 5.3350 C 0 0 0 0 0 0 -9.4544 5.5385 6.6816 C 0 0 0 0 0 0 -8.5530 4.6513 7.3106 C 0 0 0 0 0 0 -8.0044 3.5482 6.6190 C 0 0 0 0 0 0 -8.3951 3.3823 5.2928 C 0 0 0 0 0 0 -8.0543 2.4336 4.3288 N 0 0 0 0 0 0 -7.0977 1.3759 4.6803 C 0 0 0 0 0 0 -1.4339 1.2901 4.9204 H 0 0 0 0 0 0 -0.5804 2.7723 5.3323 H 0 0 0 0 0 0 -0.4638 2.1137 3.7059 H 0 0 0 0 0 0 -2.1753 4.9528 5.2662 H 0 0 0 0 0 0 -5.0160 2.0527 1.5630 H 0 0 0 0 0 0 -7.7991 3.5562 0.0797 H 0 0 0 0 0 0 -6.7152 2.1828 0.0182 H 0 0 0 0 0 0 -10.5308 6.0499 4.8617 H 0 0 0 0 0 0 -9.8514 6.3764 7.2447 H 0 0 0 0 0 0 -8.2743 4.8227 8.3443 H 0 0 0 0 0 0 -7.3096 2.8711 7.0967 H 0 0 0 0 0 0 -6.1318 1.8226 4.9221 H 0 0 0 0 0 0 -7.4719 0.8097 5.5343 H 0 0 0 0 0 0 -6.9704 0.6958 3.8371 H 0 0 0 0 0 0 -9.4558 3.8158 3.3524 N 0 3 0 0 0 0 -9.9978 4.2402 2.6141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 35 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03867450 > -17.5668 > 0.000146486 > 1 > ZINC03867450-1278 $$$$ ZINC03867529 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.2204 -1.1082 0.9893 C 0 0 0 0 0 0 4.1548 -0.3004 0.3283 C 0 0 0 0 0 0 4.2656 0.4740 -0.8020 C 0 0 0 0 0 0 3.0772 1.1086 -1.1671 N 0 0 0 0 0 0 2.0743 0.8261 -0.3326 C 0 0 0 0 0 0 2.5337 -0.2540 0.9747 S 0 0 0 0 0 0 0.7571 1.3261 -0.4531 N 0 0 0 0 0 0 0.2267 2.1503 -1.3718 C 0 0 0 0 0 0 0.8378 2.6370 -2.3194 O 0 0 0 0 0 0 -1.2531 2.4921 -1.2001 C 0 0 0 0 0 0 -2.0615 1.7115 0.2424 S 0 0 0 0 0 0 -3.6888 2.3636 0.0452 C 0 0 0 0 0 0 -4.0339 3.1834 -0.9454 N 0 0 0 0 0 0 -5.3690 3.4184 -0.6894 C 0 0 0 0 0 0 -6.3058 4.2117 -1.3847 C 0 0 0 0 0 0 -7.6393 4.3048 -0.9319 C 0 0 0 0 0 0 -8.0516 3.6054 0.2219 C 0 0 0 0 0 0 -7.1320 2.8071 0.9317 C 0 0 0 0 0 0 -5.8032 2.7193 0.4735 C 0 0 0 0 0 0 -4.6720 2.0446 0.9188 N 0 0 0 0 0 0 -4.5665 1.1777 2.0797 C 0 0 0 0 0 0 5.3855 -0.7682 2.0119 H 0 0 0 0 0 0 4.9421 -2.1618 1.0237 H 0 0 0 0 0 0 6.1660 -1.0283 0.4523 H 0 0 0 0 0 0 5.1463 0.6315 -1.4082 H 0 0 0 0 0 0 0.1049 1.0241 0.2545 H 0 0 0 0 0 0 -1.3438 3.5759 -1.1194 H 0 0 0 0 0 0 -1.7774 2.1957 -2.1093 H 0 0 0 0 0 0 -5.9876 4.7456 -2.2671 H 0 0 0 0 0 0 -8.3492 4.9161 -1.4729 H 0 0 0 0 0 0 -9.0766 3.6836 0.5607 H 0 0 0 0 0 0 -7.4441 2.2709 1.8146 H 0 0 0 0 0 0 -3.8236 1.5770 2.7709 H 0 0 0 0 0 0 -5.5237 1.1074 2.5955 H 0 0 0 0 0 0 -4.2622 0.1785 1.7664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03867529 > -22.5407 > 0.000235914 > 1 > ZINC03867529-1279 $$$$ ZINC03867529 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.3232 -1.2356 1.6538 C 0 0 0 0 0 0 3.1917 -0.3150 1.3388 C 0 0 0 0 0 0 1.9477 -0.2820 1.9221 C 0 0 0 0 0 0 1.1053 0.7019 1.3966 N 0 0 0 0 0 0 1.7073 1.4214 0.4457 C 0 0 0 0 0 0 3.3502 0.9060 0.1020 S 0 0 0 0 0 0 1.0858 2.4728 -0.2701 N 0 0 0 0 0 0 -0.0638 3.1066 0.0084 C 0 0 0 0 0 0 -0.7781 2.8896 0.9897 O 0 0 0 0 0 0 -0.5448 4.1410 -1.0049 C 0 0 0 0 0 0 -1.7794 3.4639 -2.1580 S 0 0 0 0 0 0 -3.2051 2.9716 -1.2323 C 0 0 0 0 0 0 -4.5565 2.2920 0.4415 C 0 0 0 0 0 0 -5.1007 1.8832 1.6567 C 0 0 0 0 0 0 -6.4852 1.5996 1.6684 C 0 0 0 0 0 0 -7.2716 1.7263 0.5014 C 0 0 0 0 0 0 -6.7059 2.1411 -0.7256 C 0 0 0 0 0 0 -5.3407 2.4174 -0.7253 C 0 0 0 0 0 0 -4.4662 2.8361 -1.7301 N 0 0 0 0 0 0 -4.9952 3.0516 -3.0834 C 0 0 0 0 0 0 5.1993 -0.6752 1.9817 H 0 0 0 0 0 0 4.0564 -1.9336 2.4480 H 0 0 0 0 0 0 4.6053 -1.8185 0.7767 H 0 0 0 0 0 0 1.5778 -0.9214 2.7113 H 0 0 0 0 0 0 1.5897 2.7800 -1.0874 H 0 0 0 0 0 0 -0.9824 4.9869 -0.4733 H 0 0 0 0 0 0 0.2970 4.5338 -1.5761 H 0 0 0 0 0 0 -4.5015 1.7828 2.5527 H 0 0 0 0 0 0 -6.9542 1.2770 2.5917 H 0 0 0 0 0 0 -8.3308 1.4992 0.5489 H 0 0 0 0 0 0 -7.3060 2.2366 -1.6201 H 0 0 0 0 0 0 -5.4142 2.1197 -3.4659 H 0 0 0 0 0 0 -5.7648 3.8243 -3.0578 H 0 0 0 0 0 0 -4.1938 3.3756 -3.7488 H 0 0 0 0 0 0 -3.2575 2.6419 0.0830 N 0 3 0 0 0 0 -2.4162 2.6458 0.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 19 1 0 0 0 12 35 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03867529 > -10.1633 > 8.36142e-05 > 1 > ZINC03867529-1280 $$$$ ZINC03867548 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.1157 -0.0210 0.5680 C 0 0 0 0 0 0 -0.8786 -0.6953 0.3879 O 0 0 0 0 0 0 0.2214 0.0296 -0.0251 C 0 0 0 0 0 0 0.1775 1.4292 -0.2498 C 0 0 0 0 0 0 1.3316 2.1468 -0.6269 C 0 0 0 0 0 0 2.5462 1.4525 -0.8047 C 0 0 0 0 0 0 2.6061 0.0654 -0.5888 C 0 0 0 0 0 0 1.4527 -0.6563 -0.2104 C 0 0 0 0 0 0 1.5915 -2.0114 -0.0068 O 0 0 0 0 0 0 0.6366 -2.8513 -0.6401 C 0 0 0 0 0 0 4.1144 -0.7463 -0.8118 Cl 0 0 0 0 0 0 1.2416 3.6239 -0.8682 C 0 0 0 0 0 0 0.2011 4.1422 -1.2646 O 0 0 0 0 0 0 2.3307 4.3299 -0.5592 N 0 0 0 0 0 0 2.4235 5.7732 -0.6855 C 0 0 0 0 0 0 3.7331 6.2836 -0.1201 C 0 0 0 0 0 0 4.2445 5.7768 1.0911 C 0 0 0 0 0 0 5.4689 6.2785 1.5663 C 0 0 0 0 0 0 6.1816 7.2156 0.9142 N 0 0 0 0 0 0 5.6911 7.6980 -0.2429 C 0 0 0 0 0 0 4.4750 7.2653 -0.7997 C 0 0 0 0 0 0 -2.8726 -0.7393 0.8830 H 0 0 0 0 0 0 -2.0453 0.7428 1.3436 H 0 0 0 0 0 0 -2.4618 0.4345 -0.3608 H 0 0 0 0 0 0 -0.7393 1.9872 -0.1295 H 0 0 0 0 0 0 3.4418 1.9679 -1.1188 H 0 0 0 0 0 0 -0.1945 -3.0717 0.0300 H 0 0 0 0 0 0 0.2450 -2.4181 -1.5621 H 0 0 0 0 0 0 1.1083 -3.7999 -0.8959 H 0 0 0 0 0 0 3.1392 3.8518 -0.1954 H 0 0 0 0 0 0 2.3288 6.0512 -1.7367 H 0 0 0 0 0 0 1.5987 6.2490 -0.1516 H 0 0 0 0 0 0 3.7110 5.0349 1.6670 H 0 0 0 0 0 0 5.8860 5.9174 2.4949 H 0 0 0 0 0 0 6.2855 8.4499 -0.7407 H 0 0 0 0 0 0 4.1301 7.6865 -1.7328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03867548 > -48.662 > 0.000119783 > 1 > ZINC03867548-1281 $$$$ ZINC03867596 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 5.9154 8.7291 -0.4363 C 0 0 0 0 0 0 4.7518 8.9424 0.3206 C 0 0 0 0 0 0 3.8654 7.8694 0.5470 C 0 0 0 0 0 0 4.1070 6.6191 0.0512 N 0 3 0 0 0 0 5.2500 6.3997 -0.6856 C 0 0 0 0 0 0 6.1612 7.4429 -0.9446 C 0 0 0 0 0 0 5.5541 4.7795 -1.3344 S 0 0 0 0 0 0 5.7240 3.6729 0.0993 C 0 0 0 0 0 0 4.6881 2.5691 0.1675 C 0 0 0 0 0 0 5.0404 1.3131 0.1637 N 0 0 0 0 0 0 3.1971 4.0578 0.2176 H 0 0 0 0 0 0 4.0346 0.3286 0.2186 C 0 0 0 0 0 0 4.2865 -0.8758 0.2205 O 0 0 0 0 0 0 2.6004 0.7872 0.2787 C 0 0 0 0 0 0 1.3901 0.0378 0.3379 C 0 0 0 0 0 0 0.2891 0.8203 0.3789 C 0 0 0 0 0 0 0.6461 2.5267 0.3547 S 0 0 0 0 0 0 2.3505 2.1335 0.2806 C 0 0 0 0 0 0 3.3871 3.0399 0.2289 N 0 0 0 0 0 0 -0.9882 0.0869 0.4440 C 0 0 0 0 0 0 -0.5165 -1.3875 0.5683 C 0 0 0 0 0 0 1.0281 -1.4046 0.3672 C 0 0 0 0 0 0 3.2565 5.6797 0.2881 O 0 5 0 0 0 0 6.6080 9.5379 -0.6275 H 0 0 0 0 0 0 4.5318 9.9210 0.7245 H 0 0 0 0 0 0 2.9474 7.9446 1.1109 H 0 0 0 0 0 0 7.0440 7.2442 -1.5345 H 0 0 0 0 0 0 5.6804 4.2575 1.0186 H 0 0 0 0 0 0 6.7200 3.2298 0.0667 H 0 0 0 0 0 0 -1.5878 0.4009 1.2989 H 0 0 0 0 0 0 -1.5668 0.2472 -0.4663 H 0 0 0 0 0 0 -0.7468 -1.7497 1.5709 H 0 0 0 0 0 0 -1.0299 -2.0447 -0.1342 H 0 0 0 0 0 0 1.5355 -1.9334 1.1748 H 0 0 0 0 0 0 1.2972 -1.8883 -0.5724 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 4 1 23 -1 M END > ZINC03867596 > 15.8598 > 0.000122524 > 1 > ZINC03867596-1282 $$$$ ZINC03867609 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2356 10.5899 -0.0164 C 0 0 0 0 0 0 -4.0614 10.5129 0.7564 C 0 0 0 0 0 0 -3.3637 9.2936 0.8615 C 0 0 0 0 0 0 -3.8369 8.1413 0.1990 C 0 0 0 0 0 0 -5.0117 8.2265 -0.5803 C 0 0 0 0 0 0 -5.7093 9.4455 -0.6854 C 0 0 0 0 0 0 -3.1406 6.9943 0.3089 N 0 0 0 0 0 0 -3.4831 5.6488 0.3221 C 0 0 0 0 0 0 -4.7078 5.1567 0.1516 N 0 0 0 0 0 0 -4.7430 3.7617 0.2219 C 0 0 0 0 0 0 -3.5056 3.1906 0.4189 C 0 0 0 0 0 0 -2.2623 4.4158 0.5772 S 0 0 0 0 0 0 -3.2225 1.7758 0.5701 C 0 0 0 0 0 0 -2.1808 1.1194 0.1869 N 0 0 0 0 0 0 -1.2176 1.7175 -0.5573 N 0 0 0 0 0 0 -0.0862 1.1154 -0.9503 C 0 0 0 0 0 0 0.1949 -0.0471 -0.6616 O 0 0 0 0 0 0 0.8117 1.9843 -1.7693 C 0 0 0 0 0 0 1.6274 1.3162 -2.8581 C 0 0 0 0 0 0 2.3065 1.7988 -1.6007 C 0 0 0 0 0 0 -6.2116 2.9191 0.0571 Cl 0 0 0 0 0 0 -5.7718 11.5247 -0.0968 H 0 0 0 0 0 0 -3.6956 11.3896 1.2705 H 0 0 0 0 0 0 -2.4669 9.2559 1.4622 H 0 0 0 0 0 0 -5.3883 7.3622 -1.1070 H 0 0 0 0 0 0 -6.6085 9.4998 -1.2813 H 0 0 0 0 0 0 -2.1878 7.1478 0.6004 H 0 0 0 0 0 0 -4.0115 1.2079 1.0650 H 0 0 0 0 0 0 -1.3934 2.6738 -0.8197 H 0 0 0 0 0 0 0.4643 2.9959 -1.9705 H 0 0 0 0 0 0 1.5271 0.2394 -2.9891 H 0 0 0 0 0 0 1.7847 1.8787 -3.7758 H 0 0 0 0 0 0 2.9273 2.6899 -1.6617 H 0 0 0 0 0 0 2.6555 1.0409 -0.9004 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03867609 > -4.03929 > 9.52556e-05 > 1 > ZINC03867609-1283 $$$$ ZINC03867689 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4815 -8.6287 0.3774 C 0 0 0 0 0 0 -3.8196 -7.1596 0.5287 C 0 0 0 0 0 0 -4.6419 -6.5227 -0.4218 C 0 0 0 0 0 0 -4.9662 -5.1557 -0.2920 C 0 0 0 0 0 0 -4.4755 -4.4247 0.8222 C 0 0 0 0 0 0 -3.6343 -5.0609 1.7637 C 0 0 0 0 0 0 -3.3147 -6.4237 1.6186 C 0 0 0 0 0 0 -2.9935 -4.1864 3.1119 Cl 0 0 0 0 0 0 -4.7463 -3.0469 1.0015 N 0 0 0 0 0 0 -5.9377 -2.5092 1.3023 C 0 0 0 0 0 0 -7.0002 -3.1270 1.2642 O 0 0 0 0 0 0 -5.9325 -1.0320 1.7090 C 0 0 0 0 0 0 -4.6910 -0.4403 1.3249 O 0 0 0 0 0 0 -4.2183 0.6254 2.0610 C 0 0 0 0 0 0 -5.0978 1.5522 2.6627 C 0 0 0 0 0 0 -4.5735 2.6419 3.3694 C 0 0 0 0 0 0 -3.1831 2.7787 3.4442 C 0 0 0 0 0 0 -2.3354 1.9117 2.8731 N 0 0 0 0 0 0 -2.8137 0.8413 2.1892 C 0 0 0 0 0 0 -1.8568 -0.1142 1.5725 N 0 3 0 0 0 0 -2.1905 -1.2892 1.4204 O 0 0 0 0 0 0 -0.7481 0.3097 1.2557 O 0 5 0 0 0 0 -5.8239 -4.5051 -1.3648 C 0 0 0 0 0 0 -3.3851 -8.8980 -0.6749 H 0 0 0 0 0 0 -2.5399 -8.8682 0.8724 H 0 0 0 0 0 0 -4.2672 -9.2426 0.8184 H 0 0 0 0 0 0 -5.0234 -7.0868 -1.2611 H 0 0 0 0 0 0 -2.6799 -6.8987 2.3518 H 0 0 0 0 0 0 -3.9484 -2.4465 1.1738 H 0 0 0 0 0 0 -6.0863 -0.9874 2.7885 H 0 0 0 0 0 0 -6.7617 -0.5164 1.2230 H 0 0 0 0 0 0 -6.1693 1.4474 2.5779 H 0 0 0 0 0 0 -5.2232 3.3666 3.8383 H 0 0 0 0 0 0 -2.7396 3.6081 3.9752 H 0 0 0 0 0 0 -5.4812 -3.4939 -1.5837 H 0 0 0 0 0 0 -5.7896 -5.0726 -2.2947 H 0 0 0 0 0 0 -6.8626 -4.4556 -1.0378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 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 13 1 0 0 0 12 30 1 0 0 0 12 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03867689 > 18.5421 > 7.71954e-05 > 1 > ZINC03867689-1284 $$$$ ZINC03867741 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4188 5.3846 0.9112 C 0 0 0 0 0 0 2.6712 6.7562 1.1165 C 0 0 0 0 0 0 3.7591 7.3783 0.4764 C 0 0 0 0 0 0 4.6004 6.6279 -0.3653 C 0 0 0 0 0 0 4.3500 5.2565 -0.5722 C 0 0 0 0 0 0 3.2505 4.6255 0.0520 C 0 0 0 0 0 0 3.0060 3.1596 -0.1757 C 0 0 0 0 0 0 3.9373 2.3897 -0.4052 O 0 0 0 0 0 0 1.7157 2.7981 -0.1791 N 0 0 0 0 0 0 1.2608 1.5403 -0.4000 N 0 0 0 0 0 0 -0.0066 1.3042 -0.3911 C 0 0 0 0 0 0 -1.0898 2.2577 -0.2436 C 0 0 0 0 0 0 -2.2543 2.0685 0.4544 C 0 0 0 0 0 0 -3.1349 3.1888 0.3965 C 0 0 0 0 0 0 -2.6562 4.2206 -0.3707 C 0 0 0 0 0 0 -1.0886 3.8182 -1.0369 S 0 0 0 0 0 0 -3.2658 5.4568 -0.6069 N 0 0 0 0 0 0 -4.6816 5.4591 -0.9745 C 0 0 0 0 0 0 -5.2981 6.8656 -0.8500 C 0 0 0 0 0 0 -4.5247 7.8055 -1.5876 O 0 0 0 0 0 0 -3.2004 7.8971 -1.0741 C 0 0 0 0 0 0 -2.4848 6.5392 -1.2081 C 0 0 0 0 0 0 3.9972 8.6955 0.6745 F 0 0 0 0 0 0 1.5907 4.9245 1.4304 H 0 0 0 0 0 0 2.0373 7.3359 1.7711 H 0 0 0 0 0 0 5.4396 7.1063 -0.8484 H 0 0 0 0 0 0 5.0045 4.6833 -1.2149 H 0 0 0 0 0 0 1.0087 3.5007 -0.0327 H 0 0 0 0 0 0 -0.3232 0.2648 -0.4861 H 0 0 0 0 0 0 -2.4998 1.1775 1.0143 H 0 0 0 0 0 0 -4.0796 3.1979 0.9196 H 0 0 0 0 0 0 -4.7756 5.1098 -2.0038 H 0 0 0 0 0 0 -5.2455 4.7636 -0.3528 H 0 0 0 0 0 0 -5.3599 7.1692 0.1964 H 0 0 0 0 0 0 -6.3169 6.8625 -1.2379 H 0 0 0 0 0 0 -3.2238 8.2200 -0.0320 H 0 0 0 0 0 0 -2.6565 8.6621 -1.6286 H 0 0 0 0 0 0 -1.5032 6.6068 -0.7374 H 0 0 0 0 0 0 -2.3217 6.3165 -2.2637 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03867741 > 41.6585 > 7.71313e-05 > 1 > ZINC03867741-1285 $$$$ ZINC03867757 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.1218 4.3069 -2.2910 C 0 0 0 0 0 0 -2.1845 3.2481 -1.7479 C 0 0 0 0 0 0 -0.9442 3.0147 -2.3705 C 0 0 0 0 0 0 -0.0772 2.0316 -1.8607 C 0 0 0 0 0 0 -0.4309 1.2772 -0.7220 C 0 0 0 0 0 0 -1.6985 1.4882 -0.1118 C 0 0 0 0 0 0 -2.5591 2.4808 -0.6275 C 0 0 0 0 0 0 -2.1824 0.6639 1.0747 C 0 0 0 0 0 0 0.5607 0.3008 -0.2234 C 0 0 0 0 0 0 1.1887 0.3582 0.9038 N 0 0 0 0 0 0 0.8761 1.4758 1.6911 N 0 0 1 0 0 0 2.0683 2.6722 2.0234 S 0 0 0 0 0 0 1.3990 3.7236 2.8026 O 0 0 0 0 0 0 3.2615 1.9877 2.5419 O 0 0 0 0 0 0 2.4363 3.3281 0.3971 C 0 0 0 0 0 0 3.3990 2.6899 -0.4098 C 0 0 0 0 0 0 3.6689 3.1895 -1.7004 C 0 0 0 0 0 0 2.9795 4.3239 -2.1745 C 0 0 0 0 0 0 2.0261 4.9663 -1.3594 C 0 0 0 0 0 0 1.7522 4.4689 -0.0690 C 0 0 0 0 0 0 3.3463 5.0220 -4.0316 Br 0 0 0 0 0 0 -3.8301 3.8601 -2.9892 H 0 0 0 0 0 0 -3.6852 4.7779 -1.4848 H 0 0 0 0 0 0 -2.5702 5.0880 -2.8152 H 0 0 0 0 0 0 -0.6505 3.5884 -3.2383 H 0 0 0 0 0 0 0.8768 1.8718 -2.3434 H 0 0 0 0 0 0 -3.5218 2.6503 -0.1654 H 0 0 0 0 0 0 -1.8572 1.1072 2.0160 H 0 0 0 0 0 0 -3.2715 0.6133 1.0910 H 0 0 0 0 0 0 -1.8163 -0.3623 1.0329 H 0 0 0 0 0 0 0.7977 -0.5310 -0.8878 H 0 0 0 0 0 0 0.0036 1.9163 1.4008 H 0 0 0 0 0 0 3.9137 1.8173 -0.0324 H 0 0 0 0 0 0 4.4012 2.7037 -2.3288 H 0 0 0 0 0 0 1.5025 5.8360 -1.7286 H 0 0 0 0 0 0 1.0186 4.9511 0.5610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03867757 > 23.8385 > 0.000114489 > 1 > 11_S_12_10_32 > 11_S_12_10_32 > ZINC03867757-1286 $$$$ ZINC03867758 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1666 0.5260 -3.4045 C 0 0 0 0 0 0 2.5350 1.2155 -2.2117 C 0 0 0 0 0 0 3.2465 2.2128 -1.5196 C 0 0 0 0 0 0 2.6577 2.8658 -0.4212 C 0 0 0 0 0 0 1.3565 2.5262 0.0065 C 0 0 0 0 0 0 0.6464 1.4967 -0.6718 C 0 0 0 0 0 0 1.2382 0.8655 -1.7871 C 0 0 0 0 0 0 -0.7010 1.0368 -0.2740 C 0 0 0 0 0 0 -1.0108 0.4341 0.8255 N 0 0 0 0 0 0 0.0671 0.2052 1.6925 N 0 0 1 0 0 0 0.5855 -1.3994 2.0396 S 0 0 0 0 0 0 1.7472 -1.2793 2.9321 O 0 0 0 0 0 0 -0.5962 -2.1797 2.4343 O 0 0 0 0 0 0 1.1607 -1.9836 0.4464 C 0 0 0 0 0 0 0.2394 -2.5257 -0.4714 C 0 0 0 0 0 0 0.6874 -2.9554 -1.7375 C 0 0 0 0 0 0 2.0514 -2.8458 -2.0756 C 0 0 0 0 0 0 2.9720 -2.3186 -1.1482 C 0 0 0 0 0 0 2.5275 -1.8842 0.1169 C 0 0 0 0 0 0 2.6870 -3.4244 -3.9010 Br 0 0 0 0 0 0 0.7576 3.3038 1.1718 C 0 0 0 0 0 0 4.0440 -0.0420 -3.0943 H 0 0 0 0 0 0 2.4708 -0.1622 -3.8856 H 0 0 0 0 0 0 3.4794 1.2614 -4.1462 H 0 0 0 0 0 0 4.2423 2.4903 -1.8360 H 0 0 0 0 0 0 3.2119 3.6422 0.0873 H 0 0 0 0 0 0 0.6960 0.0929 -2.3145 H 0 0 0 0 0 0 -1.5012 1.2034 -0.9961 H 0 0 0 0 0 0 0.8676 0.7976 1.4740 H 0 0 0 0 0 0 -0.8041 -2.5951 -0.1973 H 0 0 0 0 0 0 -0.0126 -3.3644 -2.4514 H 0 0 0 0 0 0 4.0161 -2.2390 -1.4132 H 0 0 0 0 0 0 3.2247 -1.4703 0.8311 H 0 0 0 0 0 0 0.9579 2.8028 2.1189 H 0 0 0 0 0 0 1.1873 4.3044 1.2288 H 0 0 0 0 0 0 -0.3210 3.4258 1.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03867758 > 24.3519 > 0.000134383 > 1 > 10_S_11_9_29 > 10_S_11_9_29 > ZINC03867758-1287 $$$$ ZINC03867764 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5530 7.4395 -1.4386 C 0 0 0 0 0 0 3.3528 8.4695 -0.9098 C 0 0 0 0 0 0 4.5348 8.1523 -0.2139 C 0 0 0 0 0 0 4.9219 6.8090 -0.0404 C 0 0 0 0 0 0 4.1197 5.7667 -0.5637 C 0 0 0 0 0 0 2.9363 6.0947 -1.2687 C 0 0 0 0 0 0 4.5208 4.3292 -0.4014 C 0 0 0 0 0 0 5.6736 3.9494 -0.6004 O 0 0 0 0 0 0 3.5230 3.5204 -0.0154 N 0 0 0 0 0 0 3.6469 2.1902 0.2119 N 0 0 0 0 0 0 2.6305 1.4965 0.5971 C 0 0 0 0 0 0 1.2904 1.9540 0.9176 C 0 0 0 0 0 0 0.1297 1.2482 0.7314 C 0 0 0 0 0 0 -1.0345 1.9474 1.1669 C 0 0 0 0 0 0 -0.7624 3.1836 1.6950 C 0 0 0 0 0 0 0.9609 3.4873 1.6974 S 0 0 0 0 0 0 -1.6774 4.1054 2.2122 N 0 0 0 0 0 0 -2.8673 4.4054 1.4167 C 0 0 0 0 0 0 -3.9375 5.1369 2.2493 C 0 0 0 0 0 0 -3.3714 6.2841 2.8730 O 0 0 0 0 0 0 -2.3378 5.9170 3.7804 C 0 0 0 0 0 0 -1.1900 5.2224 3.0231 C 0 0 0 0 0 0 6.0520 6.5438 0.6574 F 0 0 0 0 0 0 1.6501 7.6821 -1.9814 H 0 0 0 0 0 0 3.0641 9.5025 -1.0404 H 0 0 0 0 0 0 5.1523 8.9390 0.1939 H 0 0 0 0 0 0 2.3235 5.3153 -1.6987 H 0 0 0 0 0 0 2.6099 3.9122 0.1533 H 0 0 0 0 0 0 2.7706 0.4180 0.6793 H 0 0 0 0 0 0 0.0719 0.2611 0.2959 H 0 0 0 0 0 0 -2.0220 1.5184 1.0831 H 0 0 0 0 0 0 -2.5740 5.0295 0.5714 H 0 0 0 0 0 0 -3.2960 3.4931 1.0015 H 0 0 0 0 0 0 -4.3629 4.4714 3.0024 H 0 0 0 0 0 0 -4.7598 5.4519 1.6067 H 0 0 0 0 0 0 -2.7365 5.2649 4.5594 H 0 0 0 0 0 0 -1.9676 6.8130 4.2790 H 0 0 0 0 0 0 -0.4482 4.8731 3.7426 H 0 0 0 0 0 0 -0.6938 5.9445 2.3731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03867764 > 47.4047 > 6.06034e-05 > 1 > ZINC03867764-1288 $$$$ ZINC03867850 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1612 10.8668 -1.5436 C 0 0 0 0 0 0 -0.0411 9.6331 -0.7906 N 0 0 0 0 0 0 -0.6606 9.5928 0.4681 C 0 0 0 0 0 0 -1.1912 10.6555 1.2226 C 0 0 0 0 0 0 -1.8086 10.3430 2.4534 C 0 0 0 0 0 0 -1.8960 9.0001 2.8926 C 0 0 0 0 0 0 -1.3566 7.9503 2.1155 C 0 0 0 0 0 0 -0.7178 8.2761 0.9025 C 0 0 0 0 0 0 -0.0722 7.4627 -0.1303 C 0 0 0 0 0 0 0.1790 6.1383 -0.2160 C 0 0 0 0 0 0 -0.0144 5.1191 0.8221 C 0 0 0 0 0 0 -0.7130 3.9338 0.5110 C 0 0 0 0 0 0 -0.9055 2.9230 1.4872 C 0 0 0 0 0 0 -0.3741 3.1203 2.7813 C 0 0 0 0 0 0 0.3366 4.2952 3.0914 C 0 0 0 0 0 0 0.5216 5.2886 2.1151 C 0 0 0 0 0 0 1.0862 4.5501 4.9503 Br 0 0 0 0 0 0 -0.5400 2.1732 3.7514 O 0 0 0 0 0 0 -1.5865 1.7462 1.2515 O 0 0 0 0 0 0 -2.1263 1.5237 -0.0421 C 0 0 0 0 0 0 0.3005 8.3911 -1.1968 C 0 0 0 0 0 0 0.8342 8.1165 -2.2726 O 0 0 0 0 0 0 0.7011 10.6930 -2.4758 H 0 0 0 0 0 0 -0.7997 11.3176 -1.7914 H 0 0 0 0 0 0 0.7366 11.5795 -0.9529 H 0 0 0 0 0 0 -1.1389 11.6766 0.8738 H 0 0 0 0 0 0 -2.2294 11.1335 3.0585 H 0 0 0 0 0 0 -2.3868 8.7740 3.8285 H 0 0 0 0 0 0 -1.4564 6.9301 2.4504 H 0 0 0 0 0 0 0.6714 5.7803 -1.1110 H 0 0 0 0 0 0 -1.1022 3.8227 -0.4894 H 0 0 0 0 0 0 1.0745 6.1824 2.3651 H 0 0 0 0 0 0 -0.1235 2.4291 4.5616 H 0 0 0 0 0 0 -2.6266 0.5555 -0.0598 H 0 0 0 0 0 0 -1.3447 1.5042 -0.8027 H 0 0 0 0 0 0 -2.8667 2.2816 -0.3012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 M END > ZINC03867850 > 41.2523 > 0.000186985 > 1 > ZINC03867850-1289 $$$$ ZINC03868074 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.0431 11.5479 3.8357 C 0 0 0 0 0 0 1.0970 10.5868 4.8795 O 0 0 0 0 0 0 0.7149 9.2905 4.6005 C 0 0 0 0 0 0 0.2592 8.8645 3.3278 C 0 0 0 0 0 0 -0.0985 7.5190 3.0959 C 0 0 0 0 0 0 -0.0203 6.5908 4.1573 C 0 0 0 0 0 0 0.4290 7.0003 5.4247 C 0 0 0 0 0 0 0.7921 8.3454 5.6512 C 0 0 0 0 0 0 1.2391 8.7196 6.8932 O 0 0 0 0 0 0 0.2743 9.4266 7.6556 C 0 0 0 0 0 0 0.5154 5.8407 6.7018 Cl 0 0 0 0 0 0 -0.5929 7.1053 1.7415 C 0 0 0 0 0 0 -1.1544 7.9039 0.9952 O 0 0 0 0 0 0 -0.3278 5.8510 1.3842 N 0 0 0 0 0 0 -0.6964 5.2441 0.1205 C 0 0 0 0 0 0 -0.2936 3.7788 0.0864 C 0 0 0 0 0 0 -0.5547 2.9954 -1.0512 C 0 0 0 0 0 0 -0.1669 1.6447 -1.0438 C 0 0 0 0 0 0 0.4661 1.1323 0.1007 C 0 0 0 0 0 0 0.6856 1.9907 1.1908 C 0 0 0 0 0 0 0.3164 3.2871 1.1914 N 0 0 0 0 0 0 1.6971 11.2741 3.0067 H 0 0 0 0 0 0 0.0250 11.6797 3.4668 H 0 0 0 0 0 0 1.3817 12.5111 4.2171 H 0 0 0 0 0 0 0.1780 9.5561 2.5023 H 0 0 0 0 0 0 -0.3093 5.5594 4.0163 H 0 0 0 0 0 0 0.0289 10.3902 7.2084 H 0 0 0 0 0 0 -0.6444 8.8478 7.7622 H 0 0 0 0 0 0 0.6680 9.6146 8.6543 H 0 0 0 0 0 0 0.1669 5.2199 2.0017 H 0 0 0 0 0 0 -0.2078 5.7742 -0.6983 H 0 0 0 0 0 0 -1.7740 5.3266 -0.0294 H 0 0 0 0 0 0 -1.0436 3.4199 -1.9162 H 0 0 0 0 0 0 -0.3516 1.0130 -1.9005 H 0 0 0 0 0 0 0.7794 0.0999 0.1458 H 0 0 0 0 0 0 1.1696 1.6281 2.0857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 M END > ZINC03868074 > -55.6195 > 7.95477e-05 > 1 > ZINC03868074-1290 $$$$ ZINC03868126 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.4669 3.4149 -1.9251 C 0 0 0 0 0 0 0.6356 4.1428 -1.4367 C 0 0 0 0 0 0 0.9859 4.0945 -0.0718 C 0 0 0 0 0 0 0.2073 3.2982 0.8057 C 0 0 0 0 0 0 -0.8952 2.5702 0.3180 C 0 0 0 0 0 0 -1.2336 2.6273 -1.0461 C 0 0 0 0 0 0 -1.9934 1.4411 1.5810 Br 0 0 0 0 0 0 2.0786 4.8379 0.3171 O 0 0 0 0 0 0 2.4577 4.8091 1.6935 C 0 0 0 0 0 0 3.6864 5.6957 1.9144 C 0 0 0 0 0 0 4.1810 5.8086 3.0362 O 0 0 0 0 0 0 4.1892 6.3310 0.8489 N 0 0 0 0 0 0 5.3032 7.1542 0.9657 N 0 0 0 0 0 0 5.7462 7.9501 -0.0743 C 0 0 0 0 0 0 6.7672 8.8239 -0.0124 C 0 0 0 0 0 0 7.1840 9.6532 -1.2144 C 0 0 0 0 0 0 7.1446 11.1598 -0.9034 C 0 0 0 0 0 0 7.7497 11.4775 0.4507 C 0 0 0 0 0 0 7.9492 10.5498 1.4028 C 0 0 0 0 0 0 7.5798 9.0817 1.2543 C 0 0 0 0 0 0 -0.7240 3.4610 -2.9734 H 0 0 0 0 0 0 1.2199 4.7454 -2.1172 H 0 0 0 0 0 0 0.4294 3.2242 1.8589 H 0 0 0 0 0 0 -2.0806 2.0663 -1.4134 H 0 0 0 0 0 0 1.6480 5.1785 2.3246 H 0 0 0 0 0 0 2.7050 3.7930 2.0045 H 0 0 0 0 0 0 3.7773 6.2283 -0.0680 H 0 0 0 0 0 0 5.6970 7.2279 1.8987 H 0 0 0 0 0 0 5.1996 7.8096 -0.9963 H 0 0 0 0 0 0 8.2008 9.3618 -1.4810 H 0 0 0 0 0 0 6.5594 9.4288 -2.0799 H 0 0 0 0 0 0 6.1155 11.5208 -0.9085 H 0 0 0 0 0 0 7.6799 11.7117 -1.6766 H 0 0 0 0 0 0 8.0141 12.5085 0.6384 H 0 0 0 0 0 0 8.3949 10.8400 2.3434 H 0 0 0 0 0 0 7.0328 8.7673 2.1427 H 0 0 0 0 0 0 8.4985 8.4960 1.2128 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03868126 > 12.8408 > 0.000149795 > 1 > ZINC03868126-1291 $$$$ ZINC03868285 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.6823 2.0481 -1.3694 C 0 0 0 0 0 0 -1.7113 2.0545 -0.1721 C 0 0 2 0 0 0 -0.8313 3.3080 -0.1668 C 0 0 0 0 0 0 -1.2709 4.4598 -0.1131 O 0 0 0 0 0 0 0.4522 2.9363 -0.2690 N 0 0 0 0 0 0 0.5579 1.5924 -0.3389 C 0 0 0 0 0 0 1.5917 0.9306 -0.4091 O 0 0 0 0 0 0 -0.6673 1.0670 -0.3738 N 0 0 0 0 0 0 1.4875 3.8363 -0.1398 N 0 0 0 0 0 0 2.4717 3.9308 -0.9764 C 0 0 0 0 0 0 2.6579 3.1993 -2.2505 C 0 0 0 0 0 0 1.6306 3.1234 -3.2257 C 0 0 0 0 0 0 1.8369 2.4240 -4.4299 C 0 0 0 0 0 0 3.0707 1.8004 -4.6858 C 0 0 0 0 0 0 4.1030 1.8846 -3.7346 C 0 0 0 0 0 0 3.9061 2.5820 -2.5260 C 0 0 0 0 0 0 5.2262 2.6498 -1.4073 Cl 0 0 0 0 0 0 0.4325 3.7249 -3.0310 F 0 0 0 0 0 0 -2.4480 1.8946 1.1698 C 0 0 0 0 0 0 -3.4339 2.8338 1.5502 C 0 0 0 0 0 0 -4.1297 2.7050 2.7676 C 0 0 0 0 0 0 -3.8572 1.6224 3.6376 C 0 0 0 0 0 0 -2.8798 0.6832 3.2592 C 0 0 0 0 0 0 -2.1821 0.8120 2.0431 C 0 0 0 0 0 0 -4.4876 1.4167 4.8450 O 0 0 0 0 0 0 -5.4543 2.3682 5.2650 C 0 0 0 0 0 0 -3.2403 1.1131 -1.4195 H 0 0 0 0 0 0 -3.4068 2.8602 -1.3003 H 0 0 0 0 0 0 -2.1534 2.1736 -2.3154 H 0 0 0 0 0 0 -0.8400 0.0770 -0.4188 H 0 0 0 0 0 0 3.2708 4.6223 -0.7084 H 0 0 0 0 0 0 1.0417 2.3731 -5.1595 H 0 0 0 0 0 0 3.2271 1.2636 -5.6106 H 0 0 0 0 0 0 5.0548 1.4110 -3.9287 H 0 0 0 0 0 0 -3.6566 3.6757 0.9097 H 0 0 0 0 0 0 -4.8671 3.4543 3.0105 H 0 0 0 0 0 0 -2.6627 -0.1469 3.9155 H 0 0 0 0 0 0 -1.4415 0.0642 1.8043 H 0 0 0 0 0 0 -5.0157 3.3613 5.3724 H 0 0 0 0 0 0 -6.2939 2.4163 4.5704 H 0 0 0 0 0 0 -5.8482 2.0753 6.2380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 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 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03868285 > 2_S_8_3_19_1 > 43.8425 > 0.000101084 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03868285-1292 $$$$ ZINC03868289 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0302 -0.2554 0.7517 C 0 0 0 0 0 0 0.2524 0.4135 1.9012 C 0 0 1 0 0 0 -1.2368 0.0623 1.8775 C 0 0 0 0 0 0 -1.9781 0.2397 0.9078 O 0 0 0 0 0 0 -1.5776 -0.4196 3.0791 N 0 0 0 0 0 0 -0.4902 -0.5940 3.8561 C 0 0 0 0 0 0 -0.4617 -1.0308 5.0038 O 0 0 0 0 0 0 0.5872 -0.2066 3.1707 N 0 0 0 0 0 0 -2.8578 -0.7885 3.4137 N 0 0 0 0 0 0 -3.5469 -0.1372 4.2959 C 0 0 0 0 0 0 -3.1658 1.1318 4.9507 C 0 0 0 0 0 0 -2.6763 2.2334 4.2083 C 0 0 0 0 0 0 -2.3038 3.4259 4.8584 C 0 0 0 0 0 0 -2.4371 3.5356 6.2543 C 0 0 0 0 0 0 -2.9520 2.4576 6.9971 C 0 0 0 0 0 0 -3.3212 1.2625 6.3498 C 0 0 0 0 0 0 -3.8233 0.2408 7.0855 F 0 0 0 0 0 0 -2.0790 4.6804 6.8800 F 0 0 0 0 0 0 0.4162 1.9447 1.9174 C 0 0 0 0 0 0 0.0453 2.7064 0.7855 C 0 0 0 0 0 0 0.1595 4.1098 0.7849 C 0 0 0 0 0 0 0.6557 4.7890 1.9232 C 0 0 0 0 0 0 1.0359 4.0328 3.0472 C 0 0 0 0 0 0 0.9224 2.6297 3.0490 C 0 0 0 0 0 0 0.7939 6.1561 2.0148 O 0 0 0 0 0 0 0.4235 6.9432 0.8924 C 0 0 0 0 0 0 0.8948 -1.3378 0.7525 H 0 0 0 0 0 0 2.0985 -0.0528 0.8293 H 0 0 0 0 0 0 0.6969 0.1067 -0.2213 H 0 0 0 0 0 0 1.5193 -0.2377 3.5490 H 0 0 0 0 0 0 -4.5008 -0.5688 4.6012 H 0 0 0 0 0 0 -2.5888 2.1770 3.1332 H 0 0 0 0 0 0 -1.9182 4.2590 4.2874 H 0 0 0 0 0 0 -3.0635 2.5461 8.0671 H 0 0 0 0 0 0 -0.3509 2.2160 -0.0928 H 0 0 0 0 0 0 -0.1462 4.6423 -0.1026 H 0 0 0 0 0 0 1.4183 4.5401 3.9212 H 0 0 0 0 0 0 1.2241 2.1011 3.9407 H 0 0 0 0 0 0 1.0226 6.6942 0.0156 H 0 0 0 0 0 0 -0.6344 6.8246 0.6540 H 0 0 0 0 0 0 0.5937 7.9956 1.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03868289 > 2_R_8_3_19_1 > 35.2387 > 6.93853e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03868289-1293 $$$$ ZINC03868292 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7059 3.4660 -1.7517 C 0 0 0 0 0 0 3.3276 2.4731 -0.6358 C 0 0 1 0 0 0 1.8357 2.5188 -0.2989 C 0 0 0 0 0 0 1.2261 3.5402 0.0292 O 0 0 0 0 0 0 1.3430 1.2773 -0.3941 N 0 0 0 0 0 0 2.2597 0.4278 -0.8945 C 0 0 0 0 0 0 2.1152 -0.7729 -1.1123 O 0 0 0 0 0 0 3.3836 1.1082 -1.1298 N 0 0 0 0 0 0 0.0534 0.9335 -0.0701 N 0 0 0 0 0 0 -0.2104 0.3671 1.0627 C 0 0 0 0 0 0 0.7700 0.1276 2.1357 C 0 0 0 0 0 0 1.3913 1.2066 2.8042 C 0 0 0 0 0 0 2.3551 0.9642 3.8020 C 0 0 0 0 0 0 2.6932 -0.3589 4.1450 C 0 0 0 0 0 0 2.0651 -1.4375 3.4931 C 0 0 0 0 0 0 1.1035 -1.1952 2.4932 C 0 0 0 0 0 0 2.4803 -3.0571 3.9144 Cl 0 0 0 0 0 0 4.1485 2.6843 0.6500 C 0 0 0 0 0 0 4.1290 3.9386 1.3023 C 0 0 0 0 0 0 4.8458 4.1481 2.4959 C 0 0 0 0 0 0 5.6090 3.1017 3.0667 C 0 0 0 0 0 0 5.6402 1.8560 2.4132 C 0 0 0 0 0 0 4.9234 1.6450 1.2203 C 0 0 0 0 0 0 6.3305 3.2126 4.2346 O 0 0 0 0 0 0 6.3275 4.4634 4.9068 C 0 0 0 0 0 0 3.5428 4.4986 -1.4415 H 0 0 0 0 0 0 4.7561 3.3674 -2.0264 H 0 0 0 0 0 0 3.1091 3.3051 -2.6506 H 0 0 0 0 0 0 4.2176 0.6800 -1.4952 H 0 0 0 0 0 0 -1.2321 0.0302 1.2404 H 0 0 0 0 0 0 1.1389 2.2263 2.5457 H 0 0 0 0 0 0 2.8412 1.7930 4.2971 H 0 0 0 0 0 0 3.4354 -0.5478 4.9072 H 0 0 0 0 0 0 0.6404 -2.0303 1.9872 H 0 0 0 0 0 0 3.5415 4.7511 0.8981 H 0 0 0 0 0 0 4.7876 5.1221 2.9568 H 0 0 0 0 0 0 6.2193 1.0492 2.8386 H 0 0 0 0 0 0 4.9753 0.6664 0.7676 H 0 0 0 0 0 0 6.9455 4.3923 5.8017 H 0 0 0 0 0 0 6.7440 5.2536 4.2807 H 0 0 0 0 0 0 5.3217 4.7437 5.2225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03868292 > 2_R_8_3_18_1 > 35.4943 > 9.42678e-05 > 1 > 2_R_8_3_18_1 > 2_R_8_3_18_1 > ZINC03868292-1294 $$$$ ZINC03868304 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.7132 2.0716 -1.3627 C 0 0 0 0 0 0 -1.7355 2.0583 -0.1710 C 0 0 2 0 0 0 -0.8400 3.3008 -0.1625 C 0 0 0 0 0 0 -1.2648 4.4577 -0.0988 O 0 0 0 0 0 0 0.4382 2.9141 -0.2748 N 0 0 0 0 0 0 0.5269 1.5695 -0.3550 C 0 0 0 0 0 0 1.5519 0.8955 -0.4367 O 0 0 0 0 0 0 -0.7050 1.0593 -0.3850 N 0 0 0 0 0 0 1.4851 3.7995 -0.1424 N 0 0 0 0 0 0 2.4724 3.8880 -0.9764 C 0 0 0 0 0 0 2.6567 3.1793 -2.2619 C 0 0 0 0 0 0 3.9370 2.6511 -2.5506 C 0 0 0 0 0 0 4.1753 1.9687 -3.7591 C 0 0 0 0 0 0 3.1423 1.8155 -4.7016 C 0 0 0 0 0 0 1.8715 2.3573 -4.4355 C 0 0 0 0 0 0 1.6279 3.0414 -3.2287 C 0 0 0 0 0 0 0.3965 3.5693 -3.0281 F 0 0 0 0 0 0 4.9578 2.7941 -1.6698 F 0 0 0 0 0 0 -2.4665 1.8988 1.1740 C 0 0 0 0 0 0 -3.4387 2.8476 1.5660 C 0 0 0 0 0 0 -4.1292 2.7194 2.7865 C 0 0 0 0 0 0 -3.8652 1.6279 3.6480 C 0 0 0 0 0 0 -2.9016 0.6793 3.2581 C 0 0 0 0 0 0 -2.2091 0.8074 2.0388 C 0 0 0 0 0 0 -4.4913 1.4221 4.8577 O 0 0 0 0 0 0 -5.4440 2.3826 5.2890 C 0 0 0 0 0 0 -3.2832 1.1441 -1.4154 H 0 0 0 0 0 0 -3.4270 2.8923 -1.2845 H 0 0 0 0 0 0 -2.1881 2.1963 -2.3109 H 0 0 0 0 0 0 -0.8902 0.0721 -0.4371 H 0 0 0 0 0 0 3.2847 4.5578 -0.6931 H 0 0 0 0 0 0 5.1573 1.5640 -3.9575 H 0 0 0 0 0 0 3.3266 1.2913 -5.6284 H 0 0 0 0 0 0 1.0765 2.2559 -5.1600 H 0 0 0 0 0 0 -3.6546 3.6962 0.9322 H 0 0 0 0 0 0 -4.8560 3.4761 3.0384 H 0 0 0 0 0 0 -2.6910 -0.1577 3.9078 H 0 0 0 0 0 0 -1.4791 0.0521 1.7910 H 0 0 0 0 0 0 -5.8362 2.0882 6.2623 H 0 0 0 0 0 0 -4.9929 3.3696 5.4003 H 0 0 0 0 0 0 -6.2869 2.4453 4.5994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 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 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03868304 > 2_S_8_3_19_1 > 42.9278 > 4.72948e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03868304-1295 $$$$ ZINC03868316 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7898 2.0551 -4.4663 C 0 0 0 0 0 0 1.6022 1.3655 -3.8894 C 0 0 0 0 0 0 0.4060 0.9527 -4.4032 C 0 0 0 0 0 0 -0.3034 0.3526 -3.3257 C 0 0 0 0 0 0 0.5058 0.4372 -2.2259 C 0 0 0 0 0 0 1.6751 1.0568 -2.5666 O 0 0 0 0 0 0 0.2676 -0.0187 -0.8668 C 0 0 0 0 0 0 1.0464 0.0513 0.1643 N 0 0 0 0 0 0 2.2971 0.6034 0.0900 N 0 0 0 0 0 0 3.4113 -0.0875 -0.1873 C 0 0 0 0 0 0 3.4887 -1.2709 -0.5287 O 0 0 0 0 0 0 4.6106 0.8574 -0.0684 C 0 0 2 0 0 0 3.8842 2.0851 0.2067 N 0 0 0 0 0 0 2.5723 1.8914 0.3590 C 0 0 0 0 0 0 1.7722 2.7727 0.6649 O 0 0 0 0 0 0 5.3697 0.9819 -1.4043 C 0 0 0 0 0 0 5.5347 0.4248 1.0841 C 0 0 0 0 0 0 6.2543 -0.7888 0.9945 C 0 0 0 0 0 0 7.1149 -1.2016 2.0297 C 0 0 0 0 0 0 7.2818 -0.4043 3.1877 C 0 0 0 0 0 0 6.5667 0.8055 3.2769 C 0 0 0 0 0 0 5.7053 1.2200 2.2430 C 0 0 0 0 0 0 8.1001 -0.7204 4.2518 O 0 0 0 0 0 0 8.8382 -1.8631 4.2561 C 0 0 0 0 0 0 8.0532 -2.9678 4.2010 F 0 0 0 0 0 0 9.7240 -1.8911 3.2290 F 0 0 0 0 0 0 3.1385 2.8464 -3.8024 H 0 0 0 0 0 0 3.6085 1.3513 -4.6159 H 0 0 0 0 0 0 2.5495 2.5050 -5.4296 H 0 0 0 0 0 0 0.0804 1.0681 -5.4271 H 0 0 0 0 0 0 -1.2889 -0.0890 -3.3519 H 0 0 0 0 0 0 -0.7081 -0.4809 -0.7169 H 0 0 0 0 0 0 4.3268 2.9764 0.3529 H 0 0 0 0 0 0 6.1676 1.7213 -1.3371 H 0 0 0 0 0 0 5.8224 0.0342 -1.6976 H 0 0 0 0 0 0 4.7043 1.2807 -2.2150 H 0 0 0 0 0 0 6.1413 -1.4248 0.1277 H 0 0 0 0 0 0 7.6357 -2.1399 1.9118 H 0 0 0 0 0 0 6.6821 1.4240 4.1549 H 0 0 0 0 0 0 5.1813 2.1557 2.3655 H 0 0 0 0 0 0 9.4064 -1.9071 5.1841 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 32 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 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868316 > 12_S_13_10_17_16 > 27.112 > 7.51993e-05 > 1 > 12_S_13_10_17_16 > 12_S_13_10_17_16 > ZINC03868316-1296 $$$$ ZINC03868317 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.7065 4.2263 5.1556 C 0 0 0 0 0 0 -2.5470 3.0326 5.4467 C 0 0 0 0 0 0 -3.5793 2.7939 6.3083 C 0 0 0 0 0 0 -3.9673 1.4417 6.0975 C 0 0 0 0 0 0 -3.1499 0.9463 5.1189 C 0 0 0 0 0 0 -2.2708 1.9139 4.7224 O 0 0 0 0 0 0 -3.1214 -0.3787 4.5260 C 0 0 0 0 0 0 -2.4088 -0.8144 3.5382 N 0 0 0 0 0 0 -1.5544 -0.0012 2.8424 N 0 0 0 0 0 0 -1.9231 0.8096 1.8394 C 0 0 0 0 0 0 -3.0684 1.0036 1.4226 O 0 0 0 0 0 0 -0.6647 1.4449 1.2378 C 0 0 1 0 0 0 0.3230 0.6904 1.9894 N 0 0 0 0 0 0 -0.2170 -0.0768 2.9390 C 0 0 0 0 0 0 0.4320 -0.7468 3.7391 O 0 0 0 0 0 0 -0.5384 1.1412 -0.2672 C 0 0 0 0 0 0 -0.6056 2.9578 1.5161 C 0 0 0 0 0 0 -1.6303 3.8086 1.0421 C 0 0 0 0 0 0 -1.5837 5.1977 1.2679 C 0 0 0 0 0 0 -0.4976 5.7769 1.9679 C 0 0 0 0 0 0 0.5311 4.9321 2.4268 C 0 0 0 0 0 0 0.4824 3.5421 2.2080 C 0 0 0 0 0 0 -0.3646 7.1209 2.2450 O 0 0 0 0 0 0 -1.3355 8.0088 1.8993 C 0 0 0 0 0 0 -1.5155 8.0573 0.5558 F 0 0 0 0 0 0 -2.5160 7.7164 2.5002 F 0 0 0 0 0 0 -0.6647 3.9413 5.0106 H 0 0 0 0 0 0 -2.0519 4.7253 4.2504 H 0 0 0 0 0 0 -1.7494 4.9443 5.9743 H 0 0 0 0 0 0 -4.0050 3.5049 7.0016 H 0 0 0 0 0 0 -4.7549 0.8978 6.5980 H 0 0 0 0 0 0 -3.8031 -1.0895 4.9930 H 0 0 0 0 0 0 1.3160 0.7850 1.8622 H 0 0 0 0 0 0 -0.6029 0.0712 -0.4694 H 0 0 0 0 0 0 0.4117 1.4993 -0.6636 H 0 0 0 0 0 0 -1.3342 1.6242 -0.8357 H 0 0 0 0 0 0 -2.4720 3.3975 0.5022 H 0 0 0 0 0 0 -2.3981 5.7988 0.8926 H 0 0 0 0 0 0 1.3684 5.3591 2.9590 H 0 0 0 0 0 0 1.2976 2.9412 2.5813 H 0 0 0 0 0 0 -1.0331 9.0018 2.2288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 32 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 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 M END > ZINC03868317 > 12_R_13_10_17_16 > 25.437 > 0.000113733 > 1 > 12_R_13_10_17_16 > 12_R_13_10_17_16 > ZINC03868317-1297 $$$$ ZINC03868724 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.4606 -0.7352 1.8622 C 0 0 0 0 0 0 0.3764 -0.2710 2.6324 C 0 0 0 0 0 0 0.5667 0.7448 3.5874 C 0 0 0 0 0 0 1.8520 1.3243 3.7501 C 0 0 0 0 0 0 2.9342 0.8493 2.9856 C 0 0 0 0 0 0 2.7536 -0.1896 2.0472 C 0 0 0 0 0 0 3.9226 -0.6647 1.2336 C 0 0 0 0 0 0 4.8239 0.1056 0.9075 O 0 0 0 0 0 0 3.9211 -1.9776 0.9603 N 0 0 0 0 0 0 4.8840 -2.6223 0.2501 N 0 0 0 0 0 0 4.7569 -3.8752 -0.0311 C 0 0 0 0 0 0 3.5644 -4.7108 0.2156 C 0 0 0 0 0 0 2.2722 -4.2385 -0.1350 C 0 0 0 0 0 0 1.1691 -5.0662 0.1185 C 0 0 0 0 0 0 1.3163 -6.3174 0.6757 C 0 0 0 0 0 0 2.5789 -6.8265 1.0129 C 0 0 0 0 0 0 3.7107 -6.0133 0.7743 C 0 0 0 0 0 0 5.5333 -6.7433 1.2640 Br 0 0 0 0 0 0 0.0989 -6.9011 0.8095 O 0 0 0 0 0 0 -0.8308 -5.9731 0.3103 C 0 0 0 0 0 0 -0.1442 -4.8232 -0.1162 O 0 0 0 0 0 0 2.0683 2.3421 4.6504 O 0 0 0 0 0 0 0.8837 2.9903 5.0989 C 0 0 0 0 0 0 -0.1633 1.9331 5.4831 C 0 0 0 0 0 0 -0.5093 1.1651 4.3354 O 0 0 0 0 0 0 1.2824 -1.5036 1.1244 H 0 0 0 0 0 0 -0.6078 -0.6938 2.4940 H 0 0 0 0 0 0 3.9120 1.2920 3.1162 H 0 0 0 0 0 0 3.1702 -2.5455 1.3181 H 0 0 0 0 0 0 5.6124 -4.3712 -0.4917 H 0 0 0 0 0 0 2.1300 -3.2730 -0.5989 H 0 0 0 0 0 0 2.6835 -7.8113 1.4431 H 0 0 0 0 0 0 -1.5421 -5.7080 1.0939 H 0 0 0 0 0 0 -1.3706 -6.4113 -0.5305 H 0 0 0 0 0 0 1.1269 3.6153 5.9582 H 0 0 0 0 0 0 0.5024 3.6488 4.3170 H 0 0 0 0 0 0 0.2182 1.2770 6.2667 H 0 0 0 0 0 0 -1.0621 2.4120 5.8714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 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 32 1 0 0 0 17 18 1 0 0 0 19 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 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03868724 > 37.3584 > 5.63059e-05 > 1 > ZINC03868724-1298 $$$$ ZINC03868840 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.7606 5.8051 0.4664 C 0 0 0 0 0 0 -2.3344 5.2642 0.3538 C 0 0 0 0 0 0 -2.4051 3.8620 0.1436 O 0 0 0 0 0 0 -1.2234 3.1599 0.0165 C 0 0 0 0 0 0 0.0699 3.7368 0.0708 C 0 0 0 0 0 0 1.2312 2.9429 -0.0713 C 0 0 0 0 0 0 1.0836 1.5486 -0.2599 C 0 0 0 0 0 0 -0.1961 0.9666 -0.3167 C 0 0 0 0 0 0 -1.3383 1.7719 -0.1791 C 0 0 0 0 0 0 -2.5818 1.2230 -0.2320 O 0 0 0 0 0 0 2.5455 3.6107 0.0194 C 0 0 0 0 0 0 3.7546 3.0493 0.2272 C 0 0 0 0 0 0 5.0181 3.7226 0.2833 C 0 0 0 0 0 0 5.3036 5.1356 0.1179 C 0 0 0 0 0 0 6.5866 5.5300 0.2141 C 0 0 0 0 0 0 7.5894 4.5808 0.4661 N 0 0 0 0 0 0 8.5434 4.9043 0.5331 H 0 0 0 0 0 0 7.3895 3.2430 0.6304 C 0 0 0 0 0 0 8.6639 2.2172 0.9249 S 0 0 0 0 0 0 5.9782 2.8187 0.5234 C 0 0 0 0 0 0 5.2895 1.5067 0.6273 C 0 0 0 0 0 0 5.7901 0.4045 0.8397 O 0 0 0 0 0 0 3.9605 1.7203 0.4417 O 0 0 0 0 0 0 7.0632 6.9604 0.0685 C 0 0 0 0 0 0 -4.3274 5.6050 -0.4432 H 0 0 0 0 0 0 -4.2894 5.3419 1.2998 H 0 0 0 0 0 0 -3.7581 6.8829 0.6291 H 0 0 0 0 0 0 -1.7849 5.4853 1.2703 H 0 0 0 0 0 0 -1.8229 5.7494 -0.4791 H 0 0 0 0 0 0 0.1904 4.7972 0.2257 H 0 0 0 0 0 0 1.9370 0.9003 -0.3805 H 0 0 0 0 0 0 -0.3020 -0.0979 -0.4665 H 0 0 0 0 0 0 -3.2180 1.9158 -0.1159 H 0 0 0 0 0 0 2.5165 4.6790 -0.1344 H 0 0 0 0 0 0 4.5174 5.8510 -0.0764 H 0 0 0 0 0 0 6.7971 7.3485 -0.9154 H 0 0 0 0 0 0 6.5926 7.5934 0.8217 H 0 0 0 0 0 0 8.1445 7.0469 0.1836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 24 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 21 22 2 0 0 0 21 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03868840 > 22.8891 > 0.000115103 > 1 > ZINC03868840-1299 $$$$ ZINC03868991 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.8041 2.8578 1.2310 C 0 0 0 0 0 0 3.6406 1.7321 0.1850 C 0 0 1 0 0 0 4.8693 0.8253 0.2218 C 0 0 0 0 0 0 4.3370 -0.6770 -0.5738 S 0 0 0 0 0 0 2.5908 -0.4165 -0.1727 C 0 0 0 0 0 0 1.7177 -1.3419 -0.4447 N 0 0 0 0 0 0 0.4201 -1.1645 -0.0348 C 0 0 0 0 0 0 -0.2679 -1.3981 1.1477 C 0 0 0 0 0 0 -1.6311 -1.1124 0.9574 N 0 0 0 0 0 0 -1.7166 -0.7412 -0.3125 C 0 0 0 0 0 0 -0.5455 -0.7762 -0.9495 N 0 0 0 0 0 0 -0.3930 -0.5728 -1.9250 H 0 0 0 0 0 0 0.2788 -1.8816 2.4564 C 0 0 0 0 0 0 1.4768 -1.9609 2.7293 O 0 0 0 0 0 0 -0.6873 -2.2080 3.3173 N 0 0 0 0 0 0 -0.4758 -2.7055 4.6669 C 0 0 0 0 0 0 2.4525 0.8761 0.3934 N 0 0 0 0 0 0 1.3444 1.4967 0.8658 C 0 0 0 0 0 0 0.5397 2.2838 0.0115 C 0 0 0 0 0 0 -0.5968 2.9457 0.5152 C 0 0 0 0 0 0 -0.9307 2.8341 1.8785 C 0 0 0 0 0 0 -0.1221 2.0682 2.7398 C 0 0 0 0 0 0 1.0159 1.4092 2.2365 C 0 0 0 0 0 0 3.6479 2.3948 -1.0682 O 0 0 0 0 0 0 3.8167 2.4595 2.2460 H 0 0 0 0 0 0 4.7385 3.3999 1.0820 H 0 0 0 0 0 0 3.0000 3.5926 1.1728 H 0 0 0 0 0 0 5.1326 0.5753 1.2504 H 0 0 0 0 0 0 5.7493 1.2568 -0.2567 H 0 0 0 0 0 0 -2.6451 -0.4594 -0.7876 H 0 0 0 0 0 0 -1.6213 -2.0626 2.9548 H 0 0 0 0 0 0 0.0981 -3.6332 4.6481 H 0 0 0 0 0 0 0.0732 -1.9754 5.2633 H 0 0 0 0 0 0 -1.4311 -2.9007 5.1537 H 0 0 0 0 0 0 0.7938 2.3794 -1.0337 H 0 0 0 0 0 0 -1.2118 3.5401 -0.1444 H 0 0 0 0 0 0 -1.8054 3.3374 2.2646 H 0 0 0 0 0 0 -0.3758 1.9814 3.7861 H 0 0 0 0 0 0 1.6311 0.8201 2.9021 H 0 0 0 0 0 0 3.4053 1.7673 -1.7335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 17 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03868991 > 2_R_24_17_3_1 > 33.5255 > 5.81762e-05 > 1 > 2_R_24_17_3_1 > 2_R_24_17_3_1 > ZINC03868991-1300 $$$$ ZINC03868991 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7362 3.1627 0.6745 C 0 0 0 0 0 0 3.6173 1.7828 -0.0118 C 0 0 1 0 0 0 4.9044 0.9876 0.2375 C 0 0 0 0 0 0 4.4513 -0.7210 -0.0029 S 0 0 0 0 0 0 2.6888 -0.4225 0.2624 C 0 0 0 0 0 0 1.8237 -1.3919 0.2218 N 0 0 0 0 0 0 0.4549 -1.1695 0.3400 C 0 0 0 0 0 0 -0.3700 -1.4214 1.4059 C 0 0 0 0 0 0 -1.6168 -0.6751 -0.2666 C 0 0 0 0 0 0 -0.3422 -0.7480 -0.6896 N 0 0 0 0 0 0 -0.0043 -0.5117 -1.6177 H 0 0 0 0 0 0 0.0037 -1.8917 2.7840 C 0 0 0 0 0 0 1.0450 -1.5264 3.3193 O 0 0 0 0 0 0 -0.8605 -2.7342 3.3673 N 0 0 0 0 0 0 -0.6455 -3.2864 4.7004 C 0 0 0 0 0 0 2.4953 0.9596 0.4868 N 0 0 0 0 0 0 1.3690 1.5993 0.8865 C 0 0 0 0 0 0 0.5782 2.3258 -0.0338 C 0 0 0 0 0 0 -0.5911 2.9833 0.3954 C 0 0 0 0 0 0 -0.9762 2.9241 1.7485 C 0 0 0 0 0 0 -0.1860 2.2154 2.6736 C 0 0 0 0 0 0 0.9851 1.5614 2.2450 C 0 0 0 0 0 0 3.5122 2.0588 -1.3993 O 0 0 0 0 0 0 3.7876 3.0632 1.7596 H 0 0 0 0 0 0 4.6369 3.6893 0.3569 H 0 0 0 0 0 0 2.8934 3.8159 0.4457 H 0 0 0 0 0 0 5.2248 1.0902 1.2755 H 0 0 0 0 0 0 5.7405 1.2817 -0.3976 H 0 0 0 0 0 0 -2.4603 -0.3403 -0.8499 H 0 0 0 0 0 0 -1.6414 -3.0956 2.8446 H 0 0 0 0 0 0 0.2788 -3.8665 4.7358 H 0 0 0 0 0 0 -0.5737 -2.4926 5.4462 H 0 0 0 0 0 0 -1.4681 -3.9442 4.9822 H 0 0 0 0 0 0 0.8800 2.3947 -1.0701 H 0 0 0 0 0 0 -1.1796 3.5544 -0.3091 H 0 0 0 0 0 0 -1.8619 3.4470 2.0830 H 0 0 0 0 0 0 -0.4646 2.1896 3.7180 H 0 0 0 0 0 0 1.5924 1.0295 2.9655 H 0 0 0 0 0 0 4.3719 2.2540 -1.7458 H 0 0 0 0 0 0 -1.6385 -1.0860 1.0156 N 0 3 0 0 0 0 -2.4466 -1.0916 1.6264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 40 2 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC03868991 > 2_R_23_16_3_1 > 56.3669 > 9.12022e-05 > 1 > 2_R_23_16_3_1 > 2_R_23_16_3_1 > ZINC03868991-1301 $$$$ ZINC03876209 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.0007 5.0195 -1.0466 C 0 0 0 0 0 0 0.9924 5.7173 -0.3298 O 0 0 0 0 0 0 0.0175 4.9914 0.3237 C 0 0 0 0 0 0 -0.0234 3.5728 0.3404 C 0 0 0 0 0 0 -1.0419 2.8768 1.0392 C 0 0 0 0 0 0 -2.0197 3.6199 1.7304 C 0 0 0 0 0 0 -1.9886 5.0239 1.7204 C 0 0 0 0 0 0 -0.9846 5.7158 1.0117 C 0 0 0 0 0 0 -0.9720 7.2376 1.0212 C 0 0 0 0 0 0 -2.2984 7.8365 0.9614 N 0 0 0 0 0 0 -2.6049 9.1416 1.0491 C 0 0 0 0 0 0 -1.6162 10.1251 1.2785 C 0 0 0 0 0 0 -1.9649 11.4893 1.3662 C 0 0 0 0 0 0 -3.3092 11.9027 1.2275 C 0 0 0 0 0 0 -4.0395 13.1360 1.2516 C 0 0 0 0 0 0 -5.3236 12.9433 1.0618 N 0 0 0 0 0 0 -5.4710 11.6022 0.9106 N 0 0 0 0 0 0 -6.3865 11.2062 0.7513 H 0 0 0 0 0 0 -4.2844 10.8954 0.9982 C 0 0 0 0 0 0 -3.9495 9.5323 0.9080 C 0 0 0 0 0 0 -3.4861 2.6744 2.7500 Br 0 0 0 0 0 0 -1.1412 1.5017 1.0941 O 0 0 0 0 0 0 -0.1725 0.7216 0.4101 C 0 0 0 0 0 0 2.5948 4.3868 -0.3859 H 0 0 0 0 0 0 1.5745 4.4120 -1.8461 H 0 0 0 0 0 0 2.6770 5.7397 -1.5067 H 0 0 0 0 0 0 0.7320 3.0131 -0.1837 H 0 0 0 0 0 0 -2.7416 5.5673 2.2713 H 0 0 0 0 0 0 -0.4643 7.5646 1.9296 H 0 0 0 0 0 0 -0.3903 7.6139 0.1787 H 0 0 0 0 0 0 -3.0335 7.2053 0.6818 H 0 0 0 0 0 0 -0.5778 9.8502 1.3893 H 0 0 0 0 0 0 -1.1981 12.2279 1.5414 H 0 0 0 0 0 0 -3.6668 14.1392 1.4002 H 0 0 0 0 0 0 -4.7267 8.8052 0.7354 H 0 0 0 0 0 0 -0.3979 -0.3353 0.5529 H 0 0 0 0 0 0 0.8307 0.8993 0.7999 H 0 0 0 0 0 0 -0.1862 0.9186 -0.6627 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 22 1 0 0 0 6 7 2 0 0 0 6 21 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 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03876209 > 4.81908 > 8.20134e-05 > 1 > ZINC03876209-1302 $$$$ ZINC03876209 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.9625 5.0355 -1.1048 C 0 0 0 0 0 0 0.9751 5.7343 -0.3607 O 0 0 0 0 0 0 0.0133 5.0096 0.3133 C 0 0 0 0 0 0 -0.0257 3.5910 0.3348 C 0 0 0 0 0 0 -1.0292 2.8959 1.0556 C 0 0 0 0 0 0 -1.9941 3.6398 1.7639 C 0 0 0 0 0 0 -1.9653 5.0439 1.7487 C 0 0 0 0 0 0 -0.9759 5.7348 1.0189 C 0 0 0 0 0 0 -0.9642 7.2564 1.0248 C 0 0 0 0 0 0 -2.2915 7.8545 0.9841 N 0 0 0 0 0 0 -2.6025 9.1636 1.0710 C 0 0 0 0 0 0 -1.6056 10.1493 1.3018 C 0 0 0 0 0 0 -1.9475 11.5175 1.3899 C 0 0 0 0 0 0 -3.2985 11.8741 1.2427 C 0 0 0 0 0 0 -3.9350 13.1047 1.2778 C 0 0 0 0 0 0 -5.2757 12.8094 1.0678 N 0 0 0 0 0 0 -5.5037 11.4592 0.9041 N 0 0 0 0 0 0 -6.0290 13.4836 1.0331 H 0 0 0 0 0 0 -4.2740 10.9220 1.0177 C 0 0 0 0 0 0 -3.9548 9.5563 0.9270 C 0 0 0 0 0 0 -3.4370 2.6946 2.8169 Br 0 0 0 0 0 0 -1.1250 1.5207 1.1172 O 0 0 0 0 0 0 -0.1751 0.7399 0.4082 C 0 0 0 0 0 0 2.5739 4.4023 -0.4606 H 0 0 0 0 0 0 1.5139 4.4284 -1.8923 H 0 0 0 0 0 0 2.6268 5.7550 -1.5834 H 0 0 0 0 0 0 0.7202 3.0306 -0.2020 H 0 0 0 0 0 0 -2.7086 5.5882 2.3119 H 0 0 0 0 0 0 -0.4424 7.5847 1.9247 H 0 0 0 0 0 0 -0.3953 7.6310 0.1728 H 0 0 0 0 0 0 -3.0354 7.2241 0.7208 H 0 0 0 0 0 0 -0.5685 9.8709 1.4134 H 0 0 0 0 0 0 -1.1896 12.2660 1.5656 H 0 0 0 0 0 0 -3.5979 14.1205 1.4235 H 0 0 0 0 0 0 -4.7400 8.8369 0.7519 H 0 0 0 0 0 0 -0.3982 -0.3167 0.5560 H 0 0 0 0 0 0 0.8378 0.9161 0.7725 H 0 0 0 0 0 0 -0.2159 0.9377 -0.6638 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 22 1 0 0 0 6 7 2 0 0 0 6 21 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 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 34 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03876209 > 33.958 > 0.000101855 > 1 > ZINC03876209-1303 $$$$ ZINC03886656 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.9087 -3.6160 -3.0513 C 0 0 0 0 0 0 8.2135 -4.0556 -3.3495 C 0 0 0 0 0 0 8.8484 -3.6292 -4.5314 C 0 0 0 0 0 0 8.1773 -2.7650 -5.4171 C 0 0 0 0 0 0 6.8728 -2.3246 -5.1189 C 0 0 0 0 0 0 6.2345 -2.7402 -3.9331 C 0 0 0 0 0 0 4.9611 -2.2906 -3.6833 O 0 0 0 0 0 0 4.6466 -1.8890 -2.4086 C 0 0 0 0 0 0 3.8328 -2.7226 -1.6136 C 0 0 0 0 0 0 3.4850 -2.3343 -0.3050 C 0 0 0 0 0 0 3.9463 -1.1027 0.1977 C 0 0 0 0 0 0 4.7625 -0.2647 -0.5843 C 0 0 0 0 0 0 5.1061 -0.6517 -1.8934 C 0 0 0 0 0 0 5.8621 0.1584 -2.6492 N 0 0 0 0 0 0 3.4982 -0.5926 1.8511 S 0 0 0 0 0 0 4.5283 0.3325 2.3458 O 0 0 0 0 0 0 3.1339 -1.7908 2.6214 O 0 0 0 0 0 0 2.0477 0.3279 1.6069 N 0 0 0 0 0 0 0.7712 -0.3690 1.3524 C 0 0 0 0 0 0 0.3850 -0.3126 -0.1367 C 0 0 0 0 0 0 0.3780 1.1308 -0.6538 C 0 0 0 0 0 0 1.7452 1.7775 -0.4018 C 0 0 0 0 0 0 2.1313 1.7078 1.0874 C 0 0 0 0 0 0 10.4453 -4.1675 -4.8959 Cl 0 0 0 0 0 0 6.4313 -3.9539 -2.1434 H 0 0 0 0 0 0 8.7286 -4.7215 -2.6728 H 0 0 0 0 0 0 8.6639 -2.4431 -6.3261 H 0 0 0 0 0 0 6.3574 -1.6663 -5.8031 H 0 0 0 0 0 0 3.4788 -3.6621 -2.0116 H 0 0 0 0 0 0 2.8646 -2.9663 0.3141 H 0 0 0 0 0 0 5.1004 0.6732 -0.1686 H 0 0 0 0 0 0 6.4273 0.8728 -2.2134 H 0 0 0 0 0 0 6.2426 -0.2269 -3.5031 H 0 0 0 0 0 0 -0.0052 0.1045 1.9545 H 0 0 0 0 0 0 0.8298 -1.4030 1.6944 H 0 0 0 0 0 0 -0.5985 -0.7623 -0.2787 H 0 0 0 0 0 0 1.0794 -0.9100 -0.7270 H 0 0 0 0 0 0 0.1417 1.1501 -1.7182 H 0 0 0 0 0 0 -0.4012 1.7022 -0.1476 H 0 0 0 0 0 0 2.5015 1.2827 -1.0104 H 0 0 0 0 0 0 1.7292 2.8179 -0.7286 H 0 0 0 0 0 0 1.4596 2.3364 1.6730 H 0 0 0 0 0 0 3.1330 2.1106 1.2425 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 2 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 10 30 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 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 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03886656 > -7.69123 > 0.000111522 > 1 > ZINC03886656-1304 $$$$ ZINC03889115 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.1691 9.5275 0.6931 C 0 0 0 0 0 0 2.6293 8.7240 1.9236 C 0 0 0 0 0 0 2.1859 9.4313 3.2175 C 0 0 0 0 0 0 4.1691 8.6523 1.9107 C 0 0 0 0 0 0 2.0336 7.3279 1.8747 C 0 0 0 0 0 0 2.7088 6.0692 1.8286 C 0 0 0 0 0 0 1.6897 5.1643 1.7937 C 0 0 0 0 0 0 0.5006 5.8514 1.8368 N 0 0 0 0 0 0 -0.4250 5.4522 1.8974 H 0 0 0 0 0 0 0.7073 7.1823 1.8776 N 0 0 0 0 0 0 1.8542 3.6954 1.7229 C 0 0 0 0 0 0 2.9041 3.1581 2.0730 O 0 0 0 0 0 0 0.8221 3.0261 1.1867 N 0 0 0 0 0 0 0.7642 1.6750 1.0520 N 0 0 0 0 0 0 -0.2060 1.1287 0.3999 C 0 0 0 0 0 0 -1.2451 1.8355 -0.3766 C 0 0 0 0 0 0 -0.8977 2.8649 -1.2843 C 0 0 0 0 0 0 -1.8909 3.5326 -2.0265 C 0 0 0 0 0 0 -3.2419 3.1687 -1.8779 C 0 0 0 0 0 0 -3.5949 2.1322 -0.9933 C 0 0 0 0 0 0 -2.6048 1.4621 -0.2480 C 0 0 0 0 0 0 -3.1781 -0.0142 1.0112 Br 0 0 0 0 0 0 1.0835 9.6297 0.6719 H 0 0 0 0 0 0 2.5928 10.5317 0.6882 H 0 0 0 0 0 0 2.4669 9.0342 -0.2325 H 0 0 0 0 0 0 2.4954 8.8685 4.0987 H 0 0 0 0 0 0 2.6104 10.4323 3.2941 H 0 0 0 0 0 0 1.1007 9.5309 3.2615 H 0 0 0 0 0 0 4.5369 8.1612 1.0091 H 0 0 0 0 0 0 4.6145 9.6467 1.9456 H 0 0 0 0 0 0 4.5479 8.0951 2.7684 H 0 0 0 0 0 0 3.7673 5.8544 1.8195 H 0 0 0 0 0 0 0.0363 3.5390 0.8236 H 0 0 0 0 0 0 -0.2734 0.0401 0.4252 H 0 0 0 0 0 0 0.1390 3.1367 -1.4301 H 0 0 0 0 0 0 -1.6153 4.3176 -2.7176 H 0 0 0 0 0 0 -4.0066 3.6768 -2.4488 H 0 0 0 0 0 0 -4.6306 1.8449 -0.8830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC03889115 > 20.4805 > 0.000144605 > 1 > ZINC03889115-1305 $$$$ ZINC03889286 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3645 9.9498 -1.0134 C 0 0 0 0 0 0 2.1788 9.1081 -0.6393 C 0 0 0 0 0 0 2.1579 7.8158 -0.0353 C 0 0 0 0 0 0 0.8215 7.5469 0.0965 C 0 0 0 0 0 0 0.1292 8.6096 -0.4376 N 0 0 0 0 0 0 0.9618 9.5654 -0.8902 N 0 0 0 0 0 0 -1.3001 8.8027 -0.5486 C 0 0 0 0 0 0 3.3055 6.9954 0.3873 C 0 0 0 0 0 0 3.4064 5.7203 0.2319 N 0 0 0 0 0 0 2.4792 5.0741 -0.5180 N 0 0 0 0 0 0 2.3998 3.7435 -0.6664 C 0 0 0 0 0 0 3.1616 2.9428 -0.1268 O 0 0 0 0 0 0 1.2683 3.2934 -1.5465 C 0 0 0 0 0 0 -0.0311 3.7837 -1.2844 C 0 0 0 0 0 0 -1.1214 3.3834 -2.0721 C 0 0 0 0 0 0 -0.9271 2.4782 -3.1275 C 0 0 0 0 0 0 0.3600 1.9748 -3.3943 C 0 0 0 0 0 0 1.4736 2.3736 -2.6096 C 0 0 0 0 0 0 2.7562 1.9314 -2.8588 O 0 0 0 0 0 0 2.9454 0.8619 -3.7733 C 0 0 0 0 0 0 -2.9602 4.1193 -1.6846 Br 0 0 0 0 0 0 4.0894 9.3726 -1.5870 H 0 0 0 0 0 0 3.0717 10.8067 -1.6211 H 0 0 0 0 0 0 3.8666 10.3315 -0.1247 H 0 0 0 0 0 0 0.3123 6.6985 0.5298 H 0 0 0 0 0 0 -1.6121 9.6135 0.1103 H 0 0 0 0 0 0 -1.5587 9.0599 -1.5762 H 0 0 0 0 0 0 -1.8280 7.8910 -0.2682 H 0 0 0 0 0 0 4.1338 7.5165 0.8688 H 0 0 0 0 0 0 1.8421 5.6676 -1.0253 H 0 0 0 0 0 0 -0.2052 4.4617 -0.4627 H 0 0 0 0 0 0 -1.7672 2.1714 -3.7330 H 0 0 0 0 0 0 0.4677 1.2870 -4.2187 H 0 0 0 0 0 0 3.9944 0.5663 -3.7653 H 0 0 0 0 0 0 2.3552 -0.0124 -3.4953 H 0 0 0 0 0 0 2.6960 1.1604 -4.7922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03889286 > 6.78805 > 0.000223066 > 1 > ZINC03889286-1306 $$$$ ZINC03889564 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3524 6.7948 -3.9885 C 0 0 0 0 0 0 2.4858 5.3975 -3.9242 C 0 0 0 0 0 0 3.3264 4.8041 -2.9633 C 0 0 0 0 0 0 4.0536 5.6123 -2.0437 C 0 0 0 0 0 0 3.9194 7.0237 -2.1297 C 0 0 0 0 0 0 3.0703 7.6046 -3.0920 C 0 0 0 0 0 0 4.7728 8.0864 -1.0615 Cl 0 0 0 0 0 0 4.9842 5.0277 -1.0356 C 0 0 0 0 0 0 4.7816 4.0910 -0.1893 N 0 0 0 0 0 0 3.5163 3.5485 0.0497 C 0 0 0 0 0 0 3.3713 2.1468 0.0209 C 0 0 0 0 0 0 2.1162 1.5533 0.2569 C 0 0 0 0 0 0 0.9925 2.3543 0.5622 C 0 0 0 0 0 0 1.1372 3.7572 0.5925 C 0 0 0 0 0 0 2.3919 4.3508 0.3555 C 0 0 0 0 0 0 -0.3631 1.7402 0.7851 C 0 0 0 0 0 0 -1.3076 2.1546 0.1129 O 0 0 0 0 0 0 -0.4905 0.7462 1.7030 N 0 0 0 0 0 0 0.4921 0.4301 2.7585 C 0 0 0 0 0 0 -0.1285 0.5798 4.1604 C 0 0 0 0 0 0 -1.4188 -0.2367 4.3009 C 0 0 0 0 0 0 -2.3951 0.1065 3.1699 C 0 0 0 0 0 0 -1.7253 -0.0533 1.7943 C 0 0 0 0 0 0 3.4189 3.4399 -2.9711 O 0 0 0 0 0 0 1.7028 7.2426 -4.7266 H 0 0 0 0 0 0 1.9387 4.7728 -4.6164 H 0 0 0 0 0 0 2.9722 8.6795 -3.1418 H 0 0 0 0 0 0 5.9806 5.4772 -1.0488 H 0 0 0 0 0 0 4.2252 1.5187 -0.1915 H 0 0 0 0 0 0 2.0181 0.4783 0.2068 H 0 0 0 0 0 0 0.2794 4.3805 0.8032 H 0 0 0 0 0 0 2.4804 5.4265 0.4064 H 0 0 0 0 0 0 0.8410 -0.5926 2.6107 H 0 0 0 0 0 0 1.3799 1.0602 2.7270 H 0 0 0 0 0 0 -0.3436 1.6327 4.3491 H 0 0 0 0 0 0 0.5905 0.2739 4.9214 H 0 0 0 0 0 0 -1.8820 -0.0480 5.2702 H 0 0 0 0 0 0 -1.1837 -1.3016 4.2713 H 0 0 0 0 0 0 -2.7478 1.1327 3.2851 H 0 0 0 0 0 0 -3.2780 -0.5308 3.2320 H 0 0 0 0 0 0 -2.4453 0.1932 1.0118 H 0 0 0 0 0 0 -1.4658 -1.0997 1.6300 H 0 0 0 0 0 0 3.7154 3.0916 -2.1383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 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 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03889564 > 57.9083 > 7.19814e-05 > 1 > ZINC03889564-1307 $$$$ ZINC03889629 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.9055 1.3104 -5.2004 C 0 0 0 0 0 0 -1.8329 0.2872 -4.7723 C 0 0 0 0 0 0 -2.4146 -0.9391 -3.9945 C 0 0 0 0 0 0 -2.1529 -1.0407 -2.4541 C 0 0 2 0 0 0 -1.0887 -0.0400 -1.9374 C 0 0 0 0 0 0 -1.0687 1.2759 -2.7089 C 0 0 0 0 0 0 -0.8035 0.9689 -4.0654 O 0 0 0 0 0 0 -1.8091 -2.4811 -2.0058 C 0 0 0 0 0 0 -0.8779 -3.3234 -2.3296 N 0 0 0 0 0 0 0.0933 -3.0438 -3.2904 C 0 0 0 0 0 0 -0.0633 -3.5380 -4.6038 C 0 0 0 0 0 0 0.9435 -3.3383 -5.5682 C 0 0 0 0 0 0 2.1245 -2.6556 -5.2213 C 0 0 0 0 0 0 2.3060 -2.1958 -3.9033 C 0 0 0 0 0 0 1.3029 -2.4070 -2.9378 C 0 0 0 0 0 0 -2.7704 -2.8083 -1.0844 N 0 0 0 0 0 0 -3.7243 -1.8895 -0.8969 C 0 0 0 0 0 0 -5.0164 -2.0629 0.1314 S 0 0 0 0 0 0 -3.4109 -0.8519 -1.7071 N 0 0 0 0 0 0 -4.1939 0.3847 -1.7274 C 0 0 0 0 0 0 -3.8483 1.2804 -0.6136 C 0 0 0 0 0 0 -3.5664 1.9842 0.2584 N 0 0 0 0 0 0 -1.1196 -0.1966 -6.0451 C 0 0 0 0 0 0 -2.4687 2.0803 -5.8376 H 0 0 0 0 0 0 -3.7017 0.8342 -5.7730 H 0 0 0 0 0 0 -3.3642 1.8376 -4.3701 H 0 0 0 0 0 0 -2.0334 -1.8376 -4.4718 H 0 0 0 0 0 0 -3.4831 -1.0195 -4.1980 H 0 0 0 0 0 0 -1.2121 0.1509 -0.8701 H 0 0 0 0 0 0 -0.0920 -0.4575 -2.0316 H 0 0 0 0 0 0 -1.9844 1.8506 -2.5893 H 0 0 0 0 0 0 -0.2602 1.9053 -2.3362 H 0 0 0 0 0 0 -0.9575 -4.0795 -4.8763 H 0 0 0 0 0 0 0.8107 -3.7116 -6.5730 H 0 0 0 0 0 0 2.8973 -2.4992 -5.9601 H 0 0 0 0 0 0 3.2215 -1.6927 -3.6282 H 0 0 0 0 0 0 1.4735 -2.0835 -1.9214 H 0 0 0 0 0 0 -2.7872 -3.6915 -0.6007 H 0 0 0 0 0 0 -4.0396 0.9236 -2.6526 H 0 0 0 0 0 0 -5.2638 0.1806 -1.6777 H 0 0 0 0 0 0 -0.2796 -0.8446 -5.7982 H 0 0 0 0 0 0 -1.7915 -0.7521 -6.6998 H 0 0 0 0 0 0 -0.7136 0.6384 -6.6170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03889629 > 4_R_19_8_3_5 > 14.8487 > 0.000106238 > 1 > 4_R_19_8_3_5 > 4_R_19_8_3_5 > ZINC03889629-1308 $$$$ ZINC03889850 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3088 -2.1422 1.2083 C 0 0 0 0 0 0 -0.6898 -1.6933 -0.1111 C 0 0 0 0 0 0 -0.8411 -0.4624 -0.4946 N 0 0 0 0 0 0 -0.2581 -0.0718 -1.7053 C 0 0 0 0 0 0 -0.3804 1.2685 -2.1251 C 0 0 0 0 0 0 0.1962 1.6891 -3.3394 C 0 0 0 0 0 0 0.8987 0.7708 -4.1431 C 0 0 0 0 0 0 1.0247 -0.5700 -3.7310 C 0 0 0 0 0 0 0.4480 -0.9926 -2.5132 C 0 0 0 0 0 0 0.5639 -2.4160 -2.0447 C 0 0 0 0 0 0 1.1343 -3.2503 -2.7552 O 0 0 0 0 0 0 0.0439 -2.6913 -0.8093 N 0 0 0 0 0 0 0.0413 -3.9793 -0.2971 N 0 0 0 0 0 0 1.1166 -4.6452 -0.0089 C 0 0 0 0 0 0 2.5105 -4.1458 -0.0065 C 0 0 0 0 0 0 2.8268 -2.8578 0.4859 C 0 0 0 0 0 0 4.1460 -2.3659 0.4728 C 0 0 0 0 0 0 5.1787 -3.1926 -0.0291 C 0 0 0 0 0 0 4.8834 -4.4867 -0.4922 C 0 0 0 0 0 0 3.5618 -4.9715 -0.4746 C 0 0 0 0 0 0 3.3370 -6.2455 -0.9207 O 0 0 0 0 0 0 6.3670 -5.6723 -1.1827 Br 0 0 0 0 0 0 4.3384 -1.0932 0.9626 O 0 0 0 0 0 0 5.6433 -0.5363 0.8912 C 0 0 0 0 0 0 -0.5457 -2.5276 1.8846 H 0 0 0 0 0 0 -1.8000 -1.3048 1.7046 H 0 0 0 0 0 0 -2.0587 -2.9147 1.0370 H 0 0 0 0 0 0 -0.9191 1.9790 -1.5145 H 0 0 0 0 0 0 0.0973 2.7176 -3.6544 H 0 0 0 0 0 0 1.3393 1.0931 -5.0755 H 0 0 0 0 0 0 1.5623 -1.2753 -4.3494 H 0 0 0 0 0 0 0.9886 -5.6961 0.2527 H 0 0 0 0 0 0 2.0503 -2.2227 0.8842 H 0 0 0 0 0 0 6.2061 -2.8655 -0.0614 H 0 0 0 0 0 0 4.1240 -6.6324 -1.2817 H 0 0 0 0 0 0 5.6219 0.4809 1.2821 H 0 0 0 0 0 0 6.3532 -1.1053 1.4930 H 0 0 0 0 0 0 6.0002 -0.4858 -0.1385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 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 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03889850 > 36.5403 > 5.8896e-05 > 1 > ZINC03889850-1309 $$$$ ZINC03889960 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.4488 2.8738 0.7416 C 0 0 0 0 0 0 -6.1196 1.5292 0.4253 O 0 0 0 0 0 0 -4.7873 1.1782 0.3859 C 0 0 0 0 0 0 -3.7225 2.0642 0.6742 C 0 0 0 0 0 0 -2.3916 1.6150 0.6094 C 0 0 0 0 0 0 -2.0995 0.2857 0.2474 C 0 0 0 0 0 0 -3.1535 -0.6209 -0.0296 C 0 0 0 0 0 0 -4.4904 -0.1548 0.0406 C 0 0 0 0 0 0 -2.8124 -1.9201 -0.3543 O 0 0 0 0 0 0 -3.8440 -2.7987 -0.7753 C 0 0 0 0 0 0 -0.7635 -0.1205 0.2130 N 0 0 0 0 0 0 -0.1820 -0.3580 -0.8994 C 0 0 0 0 0 0 1.1863 -0.8604 -1.0251 C 0 0 0 0 0 0 2.1362 -1.1835 -0.0395 C 0 0 0 0 0 0 3.3972 -1.6586 -0.4626 C 0 0 0 0 0 0 3.6889 -1.8035 -1.8415 C 0 0 0 0 0 0 2.7252 -1.4764 -2.8225 C 0 0 0 0 0 0 1.4792 -1.0062 -2.3733 C 0 0 0 0 0 0 0.3694 -0.6174 -3.1267 N 0 0 0 0 0 0 -0.6466 -0.2106 -2.3509 C 0 0 0 0 0 0 -1.7223 0.2280 -2.7546 O 0 0 0 0 0 0 4.7990 -2.1360 0.9087 Br 0 0 0 0 0 0 -7.5317 2.9944 0.7159 H 0 0 0 0 0 0 -6.1112 3.1413 1.7438 H 0 0 0 0 0 0 -6.0224 3.5696 0.0177 H 0 0 0 0 0 0 -3.8975 3.0922 0.9496 H 0 0 0 0 0 0 -1.5876 2.2990 0.8364 H 0 0 0 0 0 0 -5.3225 -0.8083 -0.1660 H 0 0 0 0 0 0 -4.5593 -2.9859 0.0266 H 0 0 0 0 0 0 -4.3696 -2.4073 -1.6475 H 0 0 0 0 0 0 -3.4070 -3.7566 -1.0566 H 0 0 0 0 0 0 1.9036 -1.0720 1.0098 H 0 0 0 0 0 0 4.6604 -2.1690 -2.1412 H 0 0 0 0 0 0 2.9449 -1.5864 -3.8747 H 0 0 0 0 0 0 0.3404 -0.6195 -4.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC03889960 > 33.232 > 3.82231e-05 > 1 > ZINC03889960-1310 $$$$ ZINC03890280 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.6474 4.4862 0.7024 C 0 0 0 0 0 0 3.2901 3.4466 -0.2439 C 0 0 0 0 0 0 4.7093 3.9395 -0.5951 C 0 0 0 0 0 0 2.4857 3.3403 -1.5594 C 0 0 0 0 0 0 3.4172 2.0831 0.4379 C 0 0 0 0 0 0 2.4793 1.3225 0.8905 N 0 0 0 0 0 0 1.1838 1.7047 0.7896 N 0 0 0 0 0 0 0.1279 0.9990 1.2245 C 0 0 0 0 0 0 0.2088 -0.0997 1.7771 O 0 0 0 0 0 0 -1.1924 1.6699 0.9793 C 0 0 0 0 0 0 -2.4278 1.2610 1.2831 N 0 0 0 0 0 0 -3.1636 2.2977 0.8050 C 0 0 0 0 0 0 -2.5045 3.3009 0.2424 N 0 0 0 0 0 0 -1.1706 2.8840 0.3546 O 0 0 0 0 0 0 -4.6286 2.3180 0.9227 C 0 0 0 0 0 0 -5.4315 1.8615 -0.1479 C 0 0 0 0 0 0 -6.8364 1.8730 -0.0497 C 0 0 0 0 0 0 -7.4595 2.3429 1.1206 C 0 0 0 0 0 0 -6.6717 2.8033 2.1913 C 0 0 0 0 0 0 -5.2654 2.7932 2.0954 C 0 0 0 0 0 0 -4.3468 3.3810 3.4378 Cl 0 0 0 0 0 0 -4.8605 1.4048 -1.2889 F 0 0 0 0 0 0 3.1834 4.5471 1.6510 H 0 0 0 0 0 0 2.6668 5.4826 0.2591 H 0 0 0 0 0 0 1.6046 4.2723 0.9320 H 0 0 0 0 0 0 5.2202 3.2527 -1.2721 H 0 0 0 0 0 0 4.6833 4.9130 -1.0864 H 0 0 0 0 0 0 5.3322 4.0465 0.2947 H 0 0 0 0 0 0 1.4376 3.0888 -1.4038 H 0 0 0 0 0 0 2.4978 4.2862 -2.1024 H 0 0 0 0 0 0 2.9064 2.5839 -2.2241 H 0 0 0 0 0 0 4.4352 1.7080 0.5549 H 0 0 0 0 0 0 1.0106 2.5970 0.3488 H 0 0 0 0 0 0 -7.4321 1.5182 -0.8783 H 0 0 0 0 0 0 -8.5375 2.3510 1.1962 H 0 0 0 0 0 0 -7.1446 3.1675 3.0923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 M END > ZINC03890280 > 58.5308 > 8.2387e-05 > 1 > ZINC03890280-1311 $$$$ ZINC03890686 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.9392 -0.0115 0.6541 C 0 0 0 0 0 0 -2.5762 -0.4081 0.6228 O 0 0 0 0 0 0 -1.6229 0.5579 0.3860 C 0 0 0 0 0 0 -1.9103 1.9263 0.1640 C 0 0 0 0 0 0 -0.8719 2.8480 -0.0732 C 0 0 0 0 0 0 0.4792 2.4252 -0.0922 C 0 0 0 0 0 0 0.7654 1.0592 0.1353 C 0 0 0 0 0 0 -0.2802 0.1372 0.3668 C 0 0 0 0 0 0 2.1270 0.6169 0.1110 N 0 0 0 0 0 0 2.6255 0.2721 -1.1154 C 0 0 0 0 0 0 1.8646 0.1319 -2.0775 O 0 0 0 0 0 0 4.0759 0.0168 -1.2115 C 0 0 0 0 0 0 4.7443 -0.1637 -2.3791 C 0 0 0 0 0 0 4.3629 -0.0209 -3.7495 C 0 0 0 0 0 0 4.7033 -0.7211 -4.8737 C 0 0 0 0 0 0 4.0081 -0.1137 -5.9563 C 0 0 0 0 0 0 3.2970 0.9177 -5.4133 C 0 0 0 0 0 0 3.5109 0.9920 -4.0725 O 0 0 0 0 0 0 4.8168 -0.0635 0.0469 C 0 0 0 0 0 0 6.0054 -0.3712 0.1388 O 0 0 0 0 0 0 4.1481 0.2457 1.1596 N 0 0 0 0 0 0 2.8559 0.6200 1.2785 C 0 0 0 0 0 0 2.3200 1.0062 2.8152 S 0 0 0 0 0 0 1.5501 3.2667 -0.3166 O 0 0 0 0 0 0 1.2851 4.6399 -0.5579 C 0 0 0 0 0 0 -4.2545 0.4071 -0.3026 H 0 0 0 0 0 0 -4.5626 -0.8830 0.8535 H 0 0 0 0 0 0 -4.1249 0.7147 1.4465 H 0 0 0 0 0 0 -2.9234 2.2970 0.1690 H 0 0 0 0 0 0 -1.1419 3.8790 -0.2380 H 0 0 0 0 0 0 -0.0552 -0.9057 0.5326 H 0 0 0 0 0 0 5.8035 -0.3640 -2.2980 H 0 0 0 0 0 0 5.3669 -1.5726 -4.9116 H 0 0 0 0 0 0 4.0222 -0.3970 -6.9986 H 0 0 0 0 0 0 2.6215 1.6606 -5.8122 H 0 0 0 0 0 0 4.6788 0.2179 2.0160 H 0 0 0 0 0 0 2.2265 5.1640 -0.7220 H 0 0 0 0 0 0 0.6721 4.7768 -1.4498 H 0 0 0 0 0 0 0.7929 5.1066 0.2964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03890686 > -17.55 > 0.000111829 > 1 > ZINC03890686-1312 $$$$ ZINC03890862 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.2348 3.2910 1.6069 C 0 0 0 0 0 0 1.0438 2.5751 2.0757 C 0 0 0 0 0 0 1.1787 1.2159 1.3288 C 0 0 0 0 0 0 1.7725 -0.0019 2.1079 C 0 0 1 0 0 0 1.6659 0.1477 3.6485 C 0 0 0 0 0 0 1.7740 1.5876 4.1531 C 0 0 0 0 0 0 0.8282 2.3930 3.4704 O 0 0 0 0 0 0 1.1248 -1.3363 1.6106 C 0 0 0 0 0 0 -0.0792 -1.7572 1.7216 N 0 0 0 0 0 0 -1.1357 -1.0928 2.3467 C 0 0 0 0 0 0 -1.4677 -1.3999 3.6843 C 0 0 0 0 0 0 -2.5665 -0.7798 4.3100 C 0 0 0 0 0 0 -3.3679 0.1257 3.5894 C 0 0 0 0 0 0 -3.0810 0.3909 2.2372 C 0 0 0 0 0 0 -1.9807 -0.2302 1.6152 C 0 0 0 0 0 0 2.1125 -2.1290 0.9397 N 0 0 0 0 0 0 3.1886 -1.4512 1.0407 C 0 0 0 0 0 0 3.1648 -0.2514 1.7155 N 0 0 0 0 0 0 4.2864 0.6708 1.8364 C 0 0 0 0 0 0 4.4907 1.4273 0.5925 C 0 0 0 0 0 0 4.6466 2.0229 -0.3853 N 0 0 0 0 0 0 4.7519 -2.0275 0.3292 S 0 0 0 0 0 0 2.2249 3.5382 1.8412 C 0 0 0 0 0 0 -0.3647 4.2468 2.1157 H 0 0 0 0 0 0 -0.2147 3.4866 0.5343 H 0 0 0 0 0 0 -1.1238 2.6964 1.8204 H 0 0 0 0 0 0 1.7006 1.3589 0.3819 H 0 0 0 0 0 0 0.1831 0.9481 0.9966 H 0 0 0 0 0 0 0.7035 -0.1982 4.0009 H 0 0 0 0 0 0 2.3919 -0.4913 4.1522 H 0 0 0 0 0 0 1.5272 1.6125 5.2149 H 0 0 0 0 0 0 2.7787 1.9934 4.0793 H 0 0 0 0 0 0 -0.8714 -2.1108 4.2375 H 0 0 0 0 0 0 -2.7997 -1.0072 5.3397 H 0 0 0 0 0 0 -4.2137 0.5993 4.0667 H 0 0 0 0 0 0 -3.7112 1.0620 1.6723 H 0 0 0 0 0 0 -1.7920 -0.0461 0.5677 H 0 0 0 0 0 0 4.1617 1.3606 2.6615 H 0 0 0 0 0 0 5.2052 0.1239 2.0464 H 0 0 0 0 0 0 4.2687 -3.1578 -0.1965 H 0 0 0 0 0 0 3.1694 3.1787 2.2324 H 0 0 0 0 0 0 2.3676 3.7334 0.7774 H 0 0 0 0 0 0 2.0402 4.4997 2.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03890862 > 4_S_18_8_3_5 > 17.8368 > 9.0991e-05 > 1 > 4_S_18_8_3_5 > 4_S_18_8_3_5 > ZINC03890862-1313 $$$$ ZINC03890863 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1430 -2.8923 -5.4933 C 0 0 0 0 0 0 -2.9955 -2.2489 -4.6986 C 0 0 0 0 0 0 -3.0125 -0.7183 -4.9176 C 0 0 0 0 0 0 -2.1995 0.1302 -3.8983 C 0 0 2 0 0 0 -2.4859 -0.4146 -2.4671 C 0 0 0 0 0 0 -2.4674 -1.9507 -2.3560 C 0 0 0 0 0 0 -3.3099 -2.5360 -3.3395 O 0 0 0 0 0 0 -2.5493 1.6304 -4.1428 C 0 0 0 0 0 0 -3.5679 2.3170 -3.7903 N 0 0 0 0 0 0 -4.6359 1.8524 -3.0295 C 0 0 0 0 0 0 -5.7411 1.2197 -3.6374 C 0 0 0 0 0 0 -6.8246 0.7761 -2.8547 C 0 0 0 0 0 0 -6.8216 0.9866 -1.4623 C 0 0 0 0 0 0 -5.7408 1.6551 -0.8560 C 0 0 0 0 0 0 -4.6571 2.0972 -1.6394 C 0 0 0 0 0 0 -1.5032 2.2181 -4.9238 N 0 0 0 0 0 0 -0.5931 1.3235 -4.9530 C 0 0 0 0 0 0 -0.7705 0.1371 -4.2689 N 0 0 0 0 0 0 0.3186 -0.3414 -3.4136 C 0 0 0 0 0 0 0.6405 0.6075 -2.3352 C 0 0 0 0 0 0 0.8894 1.3508 -1.4868 N 0 0 0 0 0 0 0.9637 1.5758 -5.8428 S 0 0 0 0 0 0 -1.6759 -2.9238 -5.1232 C 0 0 0 0 0 0 -4.0351 -2.7198 -6.5645 H 0 0 0 0 0 0 -4.1788 -3.9703 -5.3328 H 0 0 0 0 0 0 -5.1110 -2.4920 -5.1890 H 0 0 0 0 0 0 -4.0532 -0.4109 -4.8524 H 0 0 0 0 0 0 -2.7186 -0.4835 -5.9420 H 0 0 0 0 0 0 -1.8525 0.0519 -1.7140 H 0 0 0 0 0 0 -3.4990 -0.1698 -2.1729 H 0 0 0 0 0 0 -2.8542 -2.2394 -1.3783 H 0 0 0 0 0 0 -1.4765 -2.3894 -2.4070 H 0 0 0 0 0 0 -5.7658 1.0791 -4.7079 H 0 0 0 0 0 0 -7.6628 0.2834 -3.3250 H 0 0 0 0 0 0 -7.6549 0.6502 -0.8624 H 0 0 0 0 0 0 -5.7445 1.8359 0.2089 H 0 0 0 0 0 0 -3.8354 2.6198 -1.1708 H 0 0 0 0 0 0 0.1189 -1.3034 -2.9613 H 0 0 0 0 0 0 1.2239 -0.4841 -4.0029 H 0 0 0 0 0 0 0.6835 2.8057 -6.2861 H 0 0 0 0 0 0 -0.8095 -2.5530 -4.5846 H 0 0 0 0 0 0 -1.7195 -4.0003 -4.9541 H 0 0 0 0 0 0 -1.4828 -2.7685 -6.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03890863 > 4_R_18_8_3_5 > 16.8374 > 0.000113746 > 1 > 4_R_18_8_3_5 > 4_R_18_8_3_5 > ZINC03890863-1314 $$$$ ZINC03890918 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4742 1.8965 -2.7579 C 0 0 0 0 0 0 0.0283 0.7377 -1.9218 C 0 0 0 0 0 0 -0.8805 -0.2426 -1.4703 C 0 0 0 0 0 0 -0.4204 -1.3325 -0.7054 C 0 0 0 0 0 0 0.9507 -1.4422 -0.4018 C 0 0 0 0 0 0 1.8598 -0.4557 -0.8299 C 0 0 0 0 0 0 1.3979 0.6344 -1.5944 C 0 0 0 0 0 0 1.5504 -2.8749 0.4934 S 0 0 0 0 0 0 2.7707 -2.5050 1.2252 O 0 0 0 0 0 0 0.4105 -3.4947 1.1847 O 0 0 0 0 0 0 2.0039 -3.9597 -0.7704 N 0 0 2 0 0 0 3.0531 -3.6396 -1.6445 N 0 0 0 0 0 0 2.7057 -3.2241 -2.8186 C 0 0 0 0 0 0 1.3750 -3.0596 -3.3790 C 0 0 0 0 0 0 0.9675 -2.2918 -4.4367 C 0 0 0 0 0 0 -0.4354 -2.4783 -4.5085 C 0 0 0 0 0 0 -0.8091 -3.3516 -3.5322 C 0 0 0 0 0 0 0.3003 -3.7203 -2.8311 O 0 0 0 0 0 0 -2.1061 -3.9401 -3.0942 C 0 0 0 0 0 0 -1.6743 -1.5822 -5.8255 Br 0 0 0 0 0 0 -1.3181 2.3825 -2.2672 H 0 0 0 0 0 0 0.3030 2.6457 -2.9116 H 0 0 0 0 0 0 -0.8036 1.5413 -3.7350 H 0 0 0 0 0 0 -1.9308 -0.1647 -1.7139 H 0 0 0 0 0 0 -1.1075 -2.0929 -0.3637 H 0 0 0 0 0 0 2.9071 -0.5560 -0.5815 H 0 0 0 0 0 0 2.1002 1.3847 -1.9291 H 0 0 0 0 0 0 1.1752 -4.2842 -1.2703 H 0 0 0 0 0 0 3.5107 -2.9242 -3.4904 H 0 0 0 0 0 0 1.5878 -1.6615 -5.0562 H 0 0 0 0 0 0 -2.1868 -3.9415 -2.0071 H 0 0 0 0 0 0 -2.9450 -3.3696 -3.4936 H 0 0 0 0 0 0 -2.2009 -4.9682 -3.4437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03890918 > 13.6101 > 0.000145321 > 1 > 11_S_8_12_28 > 11_S_8_12_28 > ZINC03890918-1315 $$$$ ZINC03891477 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4634 -0.7883 1.8374 C 0 0 0 0 0 0 0.3664 -0.3405 2.5990 C 0 0 0 0 0 0 0.5314 0.6869 3.5464 C 0 0 0 0 0 0 1.8038 1.2942 3.7098 C 0 0 0 0 0 0 2.8990 0.8355 2.9539 C 0 0 0 0 0 0 2.7440 -0.2146 2.0234 C 0 0 0 0 0 0 3.9258 -0.6719 1.2181 C 0 0 0 0 0 0 4.8080 0.1164 0.8824 O 0 0 0 0 0 0 3.9562 -1.9879 0.9630 N 0 0 0 0 0 0 4.9319 -2.6204 0.2605 N 0 0 0 0 0 0 4.8219 -3.8766 -0.0161 C 0 0 0 0 0 0 3.6313 -4.7281 0.2086 C 0 0 0 0 0 0 2.3422 -4.2631 -0.1417 C 0 0 0 0 0 0 1.2067 -5.0648 0.0704 C 0 0 0 0 0 0 1.3472 -6.3526 0.6166 C 0 0 0 0 0 0 2.6261 -6.8407 0.9432 C 0 0 0 0 0 0 3.7675 -6.0379 0.7375 C 0 0 0 0 0 0 4.9944 -6.5430 1.0647 O 0 0 0 0 0 0 -0.3563 -4.4636 -0.3371 Cl 0 0 0 0 0 0 1.9949 2.3237 4.6025 O 0 0 0 0 0 0 0.7951 2.9514 5.0393 C 0 0 0 0 0 0 -0.2316 1.8763 5.4284 C 0 0 0 0 0 0 -0.5563 1.0911 4.2863 O 0 0 0 0 0 0 1.3042 -1.5655 1.1046 H 0 0 0 0 0 0 -0.6082 -0.7848 2.4592 H 0 0 0 0 0 0 3.8669 1.2994 3.0845 H 0 0 0 0 0 0 3.2240 -2.5719 1.3330 H 0 0 0 0 0 0 5.6914 -4.3693 -0.4532 H 0 0 0 0 0 0 2.2176 -3.2881 -0.5905 H 0 0 0 0 0 0 0.4733 -6.9675 0.7772 H 0 0 0 0 0 0 2.7181 -7.8359 1.3528 H 0 0 0 0 0 0 4.9805 -7.4173 1.4239 H 0 0 0 0 0 0 1.0212 3.5891 5.8940 H 0 0 0 0 0 0 0.4040 3.5946 4.2496 H 0 0 0 0 0 0 0.1596 1.2352 6.2197 H 0 0 0 0 0 0 -1.1420 2.3399 5.8083 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03891477 > 24.702 > 6.40407e-05 > 1 > ZINC03891477-1316 $$$$ ZINC03891621 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.1984 9.5143 0.6872 C 0 0 0 0 0 0 2.6429 8.7099 1.9229 C 0 0 0 0 0 0 2.1850 9.4177 3.2117 C 0 0 0 0 0 0 4.1826 8.6362 1.9284 C 0 0 0 0 0 0 2.0460 7.3147 1.8667 C 0 0 0 0 0 0 2.7200 6.0551 1.8283 C 0 0 0 0 0 0 1.7002 5.1514 1.7812 C 0 0 0 0 0 0 0.5116 5.8402 1.8098 N 0 0 0 0 0 0 -0.4153 5.4424 1.8572 H 0 0 0 0 0 0 0.7195 7.1708 1.8538 N 0 0 0 0 0 0 1.8641 3.6822 1.7126 C 0 0 0 0 0 0 2.9127 3.1449 2.0669 O 0 0 0 0 0 0 0.8329 3.0121 1.1757 N 0 0 0 0 0 0 0.7752 1.6611 1.0415 N 0 0 0 0 0 0 -0.2003 1.1158 0.3964 C 0 0 0 0 0 0 -1.2480 1.8266 -0.3683 C 0 0 0 0 0 0 -0.8954 2.8427 -1.2892 C 0 0 0 0 0 0 -1.8851 3.5222 -2.0248 C 0 0 0 0 0 0 -3.2400 3.1839 -1.8568 C 0 0 0 0 0 0 -3.6006 2.1612 -0.9595 C 0 0 0 0 0 0 -2.6146 1.4781 -0.2196 C 0 0 0 0 0 0 -3.1231 0.2347 0.8709 Cl 0 0 0 0 0 0 1.1132 9.6179 0.6531 H 0 0 0 0 0 0 2.6235 10.5179 0.6875 H 0 0 0 0 0 0 2.5065 9.0207 -0.2348 H 0 0 0 0 0 0 2.4832 8.8543 4.0964 H 0 0 0 0 0 0 2.6098 10.4180 3.2935 H 0 0 0 0 0 0 1.0995 9.5186 3.2427 H 0 0 0 0 0 0 4.5605 8.1448 1.0312 H 0 0 0 0 0 0 4.6289 9.6300 1.9688 H 0 0 0 0 0 0 4.5504 8.0784 2.7904 H 0 0 0 0 0 0 3.7782 5.8389 1.8317 H 0 0 0 0 0 0 0.0468 3.5238 0.8113 H 0 0 0 0 0 0 -0.2672 0.0272 0.4186 H 0 0 0 0 0 0 0.1439 3.0957 -1.4495 H 0 0 0 0 0 0 -1.6040 4.2966 -2.7255 H 0 0 0 0 0 0 -4.0025 3.7010 -2.4225 H 0 0 0 0 0 0 -4.6408 1.8957 -0.8365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 M END > ZINC03891621 > 20.8851 > 0.000222442 > 1 > ZINC03891621-1317 $$$$ ZINC03891758 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.1670 -0.1822 -5.5262 C 0 0 0 0 0 0 5.0715 0.5660 -4.7819 C 0 0 0 0 0 0 4.7249 1.8279 -5.1076 C 0 0 0 0 0 0 3.6798 2.5221 -4.3987 C 0 0 0 0 0 0 3.0519 1.8928 -3.3942 C 0 0 0 0 0 0 3.3768 0.5684 -3.0015 N 0 0 0 0 0 0 4.3991 -0.1475 -3.6957 C 0 0 0 0 0 0 4.6831 -1.3630 -3.3546 N 0 0 0 0 0 0 4.0176 -2.0032 -2.3163 C 0 0 0 0 0 0 3.0959 -1.3566 -1.5453 C 0 0 0 0 0 0 2.6967 0.0100 -1.9481 C 0 0 0 0 0 0 1.8080 0.6397 -1.3582 O 0 0 0 0 0 0 2.2549 -2.0039 -0.4753 C 0 0 0 0 0 0 2.4766 -2.9994 0.3029 N 0 0 0 0 0 0 3.7342 -3.5387 0.5763 C 0 0 0 0 0 0 4.8512 -2.7320 0.9009 C 0 0 0 0 0 0 6.0997 -3.3241 1.1725 C 0 0 0 0 0 0 6.2378 -4.7242 1.1412 C 0 0 0 0 0 0 5.1239 -5.5332 0.8493 C 0 0 0 0 0 0 3.8753 -4.9419 0.5764 C 0 0 0 0 0 0 7.7685 -5.4483 1.4662 Cl 0 0 0 0 0 0 4.3831 -3.3406 -2.2392 N 0 0 0 0 0 0 5.4213 -4.0305 -2.9908 C 0 0 0 0 0 0 5.7647 -1.0843 -5.9890 H 0 0 0 0 0 0 6.6098 0.4314 -6.3107 H 0 0 0 0 0 0 6.9611 -0.4772 -4.8392 H 0 0 0 0 0 0 5.2342 2.3331 -5.9156 H 0 0 0 0 0 0 3.4058 3.5321 -4.6722 H 0 0 0 0 0 0 2.2613 2.3807 -2.8396 H 0 0 0 0 0 0 1.3089 -1.4804 -0.3139 H 0 0 0 0 0 0 4.7611 -1.6564 0.9373 H 0 0 0 0 0 0 6.9524 -2.7045 1.4068 H 0 0 0 0 0 0 5.2277 -6.6081 0.8391 H 0 0 0 0 0 0 3.0227 -5.5705 0.3615 H 0 0 0 0 0 0 4.0012 -3.8647 -1.4569 H 0 0 0 0 0 0 5.1856 -4.0339 -4.0555 H 0 0 0 0 0 0 6.3845 -3.5383 -2.8518 H 0 0 0 0 0 0 5.5123 -5.0632 -2.6539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 30 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 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 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03891758 > 61.3055 > 0.000108404 > 1 > ZINC03891758-1318 $$$$ ZINC03891927 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.3502 -9.0503 -4.0913 C 0 0 0 0 0 0 -1.3092 -7.8333 -3.1835 C 0 0 0 0 0 0 -0.2835 -6.8813 -3.3471 C 0 0 0 0 0 0 -0.2375 -5.7452 -2.5223 C 0 0 0 0 0 0 -1.2118 -5.5582 -1.5286 C 0 0 0 0 0 0 -2.2376 -6.5108 -1.3251 C 0 0 0 0 0 0 -2.2861 -7.6465 -2.1774 C 0 0 0 0 0 0 -3.2705 -8.5851 -2.0389 O 0 0 0 0 0 0 -3.2694 -6.3082 -0.2663 C 0 0 0 0 0 0 -3.1490 -5.8363 0.9155 N 0 0 0 0 0 0 -1.9000 -5.5392 1.4624 C 0 0 0 0 0 0 -0.9792 -6.5626 1.7765 C 0 0 0 0 0 0 0.2736 -6.2411 2.3305 C 0 0 0 0 0 0 0.6147 -4.8970 2.5734 C 0 0 0 0 0 0 -0.2941 -3.8632 2.2636 C 0 0 0 0 0 0 -1.5632 -4.1964 1.7317 C 0 0 0 0 0 0 0.1051 -2.5282 2.5431 N 0 0 0 0 0 0 -0.3051 -1.3941 1.9505 C 0 0 0 0 0 0 -1.1079 -1.3397 1.0228 O 0 0 0 0 0 0 0.3121 -0.1064 2.4786 C 0 0 0 0 0 0 1.2305 -4.3818 -2.7684 Br 0 0 0 0 0 0 -1.2679 -9.9666 -3.5058 H 0 0 0 0 0 0 -2.2836 -9.0752 -4.6547 H 0 0 0 0 0 0 -0.5290 -9.0390 -4.8088 H 0 0 0 0 0 0 0.4728 -7.0082 -4.1078 H 0 0 0 0 0 0 -1.1635 -4.6652 -0.9237 H 0 0 0 0 0 0 -3.1952 -9.2999 -2.6515 H 0 0 0 0 0 0 -4.2719 -6.6211 -0.5702 H 0 0 0 0 0 0 -1.2344 -7.5966 1.5938 H 0 0 0 0 0 0 0.9740 -7.0281 2.5677 H 0 0 0 0 0 0 1.5841 -4.6694 2.9920 H 0 0 0 0 0 0 -2.2904 -3.4286 1.5111 H 0 0 0 0 0 0 0.8352 -2.4232 3.2280 H 0 0 0 0 0 0 -0.1146 0.7557 1.9648 H 0 0 0 0 0 0 0.1168 0.0042 3.5451 H 0 0 0 0 0 0 1.3890 -0.1016 2.3119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03891927 > 8.35138 > 7.96276e-05 > 1 > ZINC03891927-1319 $$$$ ZINC03892330 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.8809 0.3051 -0.2322 C 0 0 0 0 0 0 -1.6436 -0.5635 -0.0762 C 0 0 0 0 0 0 -1.7962 -1.9567 0.0760 C 0 0 0 0 0 0 -0.6670 -2.7825 0.2164 C 0 0 0 0 0 0 0.6208 -2.2179 0.2174 C 0 0 0 0 0 0 0.7926 -0.8256 0.0725 C 0 0 0 0 0 0 -0.3463 0.0061 -0.0995 C 0 0 0 0 0 0 -0.2363 1.4135 -0.2211 N 0 0 0 0 0 0 0.3150 2.0914 -1.2400 C 0 0 0 0 0 0 0.9520 1.5654 -2.1501 O 0 0 0 0 0 0 0.1453 3.6059 -1.2193 C 0 0 0 0 0 0 -1.3163 4.1723 -0.2879 S 0 0 0 0 0 0 -1.2859 5.9119 -0.6411 C 0 0 0 0 0 0 -2.4178 6.5551 -0.3980 N 0 0 0 0 0 0 -2.4197 7.8717 -0.6467 C 0 0 0 0 0 0 -1.2811 8.5336 -1.1318 C 0 0 0 0 0 0 -0.1475 7.7395 -1.3417 C 0 0 0 0 0 0 -0.1521 6.4262 -1.0940 N 0 0 0 0 0 0 0.9993 8.2990 -1.8093 O 0 0 0 0 0 0 -3.7096 8.6127 -0.3705 C 0 0 0 0 0 0 2.2029 -0.2616 0.1224 C 0 0 0 0 0 0 -2.8328 0.8698 -1.1641 H 0 0 0 0 0 0 -3.7906 -0.2950 -0.2526 H 0 0 0 0 0 0 -2.9606 1.0096 0.5959 H 0 0 0 0 0 0 -2.7805 -2.4014 0.0826 H 0 0 0 0 0 0 -0.7885 -3.8501 0.3289 H 0 0 0 0 0 0 1.4802 -2.8615 0.3363 H 0 0 0 0 0 0 -0.8253 1.9699 0.3803 H 0 0 0 0 0 0 1.0444 4.0512 -0.7929 H 0 0 0 0 0 0 0.0687 3.9609 -2.2476 H 0 0 0 0 0 0 -1.2938 9.5956 -1.3251 H 0 0 0 0 0 0 0.9183 9.2230 -1.9695 H 0 0 0 0 0 0 -3.6909 9.0360 0.6336 H 0 0 0 0 0 0 -3.8531 9.4216 -1.0866 H 0 0 0 0 0 0 -4.5659 7.9412 -0.4427 H 0 0 0 0 0 0 2.2310 0.6843 0.6627 H 0 0 0 0 0 0 2.8838 -0.9479 0.6255 H 0 0 0 0 0 0 2.5773 -0.0958 -0.8878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 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 20 1 0 0 0 15 16 2 0 0 0 16 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03892330 > -141.637 > 0.000106574 > 1 > ZINC03892330-1320 $$$$ ZINC03892730 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.2400 -0.2374 1.6478 C 0 0 0 0 0 0 2.1944 1.0602 1.0752 O 0 0 0 0 0 0 0.9940 1.7403 1.0742 C 0 0 0 0 0 0 -0.2096 1.2055 1.5970 C 0 0 0 0 0 0 -1.4014 1.9525 1.5602 C 0 0 0 0 0 0 -1.4139 3.2440 0.9895 C 0 0 0 0 0 0 -0.2122 3.7857 0.4892 C 0 0 0 0 0 0 0.9936 3.0420 0.5219 C 0 0 0 0 0 0 2.1944 3.5168 0.0364 O 0 0 0 0 0 0 2.2482 4.8494 -0.4503 C 0 0 0 0 0 0 -2.6720 4.0609 0.9404 C 0 0 0 0 0 0 -2.6397 5.2838 1.0550 O 0 0 0 0 0 0 -3.7847 3.3589 0.6853 N 0 0 0 0 0 0 -5.0294 3.8946 0.5976 N 0 0 0 0 0 0 -6.0403 3.1607 0.2713 C 0 0 0 0 0 0 -6.1315 1.7352 -0.0799 C 0 0 0 0 0 0 -5.1687 0.7097 -0.1929 C 0 0 0 0 0 0 -5.6079 -0.5826 -0.5570 C 0 0 0 0 0 0 -6.9773 -0.8403 -0.8064 C 0 0 0 0 0 0 -7.9348 0.1920 -0.6977 C 0 0 0 0 0 0 -7.4752 1.4685 -0.3325 C 0 0 0 0 0 0 -8.2230 2.6376 -0.1668 N 0 0 0 0 0 0 -7.4379 3.6629 0.1841 C 0 0 0 0 0 0 -7.8185 4.8105 0.3982 O 0 0 0 0 0 0 -4.4579 -1.8583 -0.6967 Cl 0 0 0 0 0 0 1.9716 -0.2166 2.7048 H 0 0 0 0 0 0 1.5837 -0.9300 1.1192 H 0 0 0 0 0 0 3.2557 -0.6258 1.5741 H 0 0 0 0 0 0 -0.2413 0.2224 2.0402 H 0 0 0 0 0 0 -2.2965 1.5277 1.9903 H 0 0 0 0 0 0 -0.2434 4.7834 0.0768 H 0 0 0 0 0 0 3.2687 5.0783 -0.7568 H 0 0 0 0 0 0 1.6055 4.9818 -1.3215 H 0 0 0 0 0 0 1.9672 5.5681 0.3208 H 0 0 0 0 0 0 -3.7039 2.3684 0.5414 H 0 0 0 0 0 0 -4.1185 0.8744 -0.0182 H 0 0 0 0 0 0 -7.2907 -1.8366 -1.0846 H 0 0 0 0 0 0 -8.9810 0.0011 -0.8903 H 0 0 0 0 0 0 -9.2213 2.7026 -0.2967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 M END > ZINC03892730 > 47.4701 > 0.000134358 > 1 > ZINC03892730-1321 $$$$ ZINC03906983 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.5913 1.5702 -0.3610 C 0 0 0 0 0 0 -2.5950 2.5542 -0.5951 O 0 0 0 0 0 0 -1.3982 2.4435 0.0785 C 0 0 0 0 0 0 -1.0627 1.3678 0.9347 C 0 0 0 0 0 0 0.1954 1.3224 1.5651 C 0 0 0 0 0 0 1.1412 2.3569 1.3644 C 0 0 0 0 0 0 0.7950 3.4491 0.5402 C 0 0 0 0 0 0 -0.4566 3.4715 -0.1174 C 0 0 0 0 0 0 1.7942 4.4404 0.3378 N 0 0 0 0 0 0 1.6934 5.7960 0.3259 C 0 0 0 0 0 0 0.3118 6.6839 0.6519 S 0 0 0 0 0 0 2.9349 6.2918 0.0757 N 0 0 0 0 0 0 3.3970 7.6354 -0.0447 C 0 0 0 0 0 0 2.6692 8.7005 -0.6654 C 0 0 0 0 0 0 3.3733 9.8759 -0.6756 C 0 0 0 0 0 0 4.9528 9.6901 0.0413 S 0 0 0 0 0 0 4.6672 7.9899 0.3544 C 0 0 0 0 0 0 5.7381 7.1842 0.9576 C 0 0 0 0 0 0 5.6531 5.9579 1.0684 O 0 0 0 0 0 0 6.7986 7.9040 1.3616 O 0 0 0 0 0 0 7.8956 7.2426 1.9655 C 0 0 0 0 0 0 2.4037 2.3660 1.9235 O 0 0 0 0 0 0 2.7366 1.3397 2.8466 C 0 0 0 0 0 0 -3.8770 1.5341 0.6911 H 0 0 0 0 0 0 -4.4833 1.8186 -0.9360 H 0 0 0 0 0 0 -3.2579 0.5821 -0.6806 H 0 0 0 0 0 0 -1.7498 0.5559 1.1153 H 0 0 0 0 0 0 0.4125 0.4738 2.1945 H 0 0 0 0 0 0 -0.7092 4.2839 -0.7825 H 0 0 0 0 0 0 2.7259 4.0594 0.3809 H 0 0 0 0 0 0 3.6875 5.6201 0.0968 H 0 0 0 0 0 0 1.6762 8.5831 -1.0751 H 0 0 0 0 0 0 3.0619 10.8355 -1.0625 H 0 0 0 0 0 0 7.5843 6.7234 2.8729 H 0 0 0 0 0 0 8.3354 6.5156 1.2816 H 0 0 0 0 0 0 8.6642 7.9672 2.2338 H 0 0 0 0 0 0 2.7374 0.3590 2.3690 H 0 0 0 0 0 0 3.7395 1.5170 3.2350 H 0 0 0 0 0 0 2.0520 1.3289 3.6959 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 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 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 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03906983 > 15.7601 > 0.000112974 > 1 > ZINC03906983-1322 $$$$ ZINC03907722 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.8934 -4.5626 -0.0401 C 0 0 0 0 0 0 2.2570 -3.0730 -0.0332 C 0 0 0 0 0 0 1.0197 -2.1642 -0.0208 C 0 0 0 0 0 0 1.3886 -0.6737 -0.0139 C 0 0 0 0 0 0 0.1930 0.1544 -0.0022 N 0 0 0 0 0 0 0.1930 1.4907 0.0064 C 0 0 0 0 0 0 1.2166 2.1748 0.0053 O 0 0 0 0 0 0 -1.1772 2.1060 0.0179 C 0 0 0 0 0 0 -1.3497 3.5171 0.0281 C 0 0 0 0 0 0 -2.7059 3.6784 0.0365 C 0 0 0 0 0 0 -3.3183 2.4624 0.0317 O 0 0 0 0 0 0 -2.3377 1.4639 0.0199 N 0 0 0 0 0 0 -3.5436 4.8763 0.0489 C 0 0 0 0 0 0 -2.9576 6.1626 0.0546 C 0 0 0 0 0 0 -3.7614 7.3202 0.0666 C 0 0 0 0 0 0 -5.1632 7.2040 0.0730 C 0 0 0 0 0 0 -5.7597 5.9302 0.0674 C 0 0 0 0 0 0 -4.9538 4.7742 0.0554 C 0 0 0 0 0 0 -6.3155 8.8613 0.0902 Br 0 0 0 0 0 0 1.3042 -4.8226 -0.9201 H 0 0 0 0 0 0 2.7909 -5.1819 -0.0488 H 0 0 0 0 0 0 1.3141 -4.8332 0.8433 H 0 0 0 0 0 0 2.8684 -2.8488 -0.9085 H 0 0 0 0 0 0 2.8782 -2.8593 0.8379 H 0 0 0 0 0 0 0.4124 -2.3948 0.8560 H 0 0 0 0 0 0 0.4026 -2.3843 -0.8934 H 0 0 0 0 0 0 1.9875 -0.4271 -0.8928 H 0 0 0 0 0 0 1.9975 -0.4377 0.8611 H 0 0 0 0 0 0 -0.7205 -0.2786 -0.0000 H 0 0 0 0 0 0 -0.5797 4.2724 0.0289 H 0 0 0 0 0 0 -1.8828 6.2687 0.0498 H 0 0 0 0 0 0 -3.3057 8.2995 0.0709 H 0 0 0 0 0 0 -6.8363 5.8426 0.0724 H 0 0 0 0 0 0 -5.4266 3.8023 0.0513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03907722 > 4.18964 > 8.68446e-05 > 1 > ZINC03907722-1323 $$$$ ZINC03912800 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.7846 2.1352 1.6679 C 0 0 0 0 0 0 5.4414 2.5483 1.4858 O 0 0 0 0 0 0 5.0301 2.4972 0.1608 C 0 0 0 0 0 0 3.5850 2.6553 0.1384 N 0 0 0 0 0 0 2.9521 3.8918 0.2244 C 0 0 0 0 0 0 3.4708 5.1909 0.3992 C 0 0 0 0 0 0 2.6030 6.2973 0.4244 C 0 0 0 0 0 0 1.2194 6.0999 0.2675 C 0 0 0 0 0 0 0.7047 4.7995 0.0933 C 0 0 0 0 0 0 1.5531 3.6637 0.0745 C 0 0 0 0 0 0 1.3827 2.2488 -0.0839 C 0 0 0 0 0 0 2.6122 1.6490 0.0158 C 0 0 0 0 0 0 2.8506 0.1604 -0.0760 C 0 0 0 0 0 0 1.5218 -0.5974 0.1359 C 0 0 0 0 0 0 0.2947 0.0037 -0.5796 C 0 0 0 0 0 0 0.1265 1.5145 -0.3675 C 0 0 0 0 0 0 -0.9926 2.1181 -0.4529 N 0 0 0 0 0 0 -2.0431 1.2113 -0.7992 O 0 0 0 0 0 0 3.4827 -0.2076 -1.7362 S 0 0 0 0 0 0 4.8350 -1.3026 -1.2068 C 0 0 0 0 0 0 4.5882 -1.7971 0.2233 C 0 0 0 0 0 0 3.9906 -0.4074 1.2135 S 0 0 0 0 0 0 6.9223 1.0948 1.3700 H 0 0 0 0 0 0 7.4717 2.7596 1.0953 H 0 0 0 0 0 0 7.0518 2.2187 2.7213 H 0 0 0 0 0 0 5.3023 1.5575 -0.3166 H 0 0 0 0 0 0 5.4858 3.3095 -0.4078 H 0 0 0 0 0 0 4.5325 5.3328 0.5288 H 0 0 0 0 0 0 2.9965 7.2945 0.5646 H 0 0 0 0 0 0 0.5482 6.9475 0.2837 H 0 0 0 0 0 0 -0.3596 4.6609 -0.0254 H 0 0 0 0 0 0 1.2920 -0.5847 1.2027 H 0 0 0 0 0 0 1.6281 -1.6488 -0.1289 H 0 0 0 0 0 0 -0.5863 -0.5342 -0.2306 H 0 0 0 0 0 0 0.3668 -0.1773 -1.6520 H 0 0 0 0 0 0 -2.7961 1.7844 -0.8372 H 0 0 0 0 0 0 5.7617 -0.7292 -1.2367 H 0 0 0 0 0 0 4.9474 -2.1317 -1.9057 H 0 0 0 0 0 0 5.4917 -2.2178 0.6652 H 0 0 0 0 0 0 3.8304 -2.5809 0.2239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03912800 > 14.1591 > 5.35514e-05 > 1 > ZINC03912800-1324 $$$$ ZINC03912970 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.0458 12.5769 -0.9597 C 0 0 0 0 0 0 1.3288 11.3198 -0.5598 C 0 0 0 0 0 0 1.8812 10.0800 -0.1200 C 0 0 0 0 0 0 0.7767 9.3089 0.1275 C 0 0 0 0 0 0 -0.3329 10.0595 -0.1876 N 0 0 0 0 0 0 0.0061 11.2907 -0.6125 N 0 0 0 0 0 0 -1.7308 9.6978 -0.1082 C 0 0 0 0 0 0 3.3017 9.7396 0.0682 C 0 0 0 0 0 0 3.8417 8.6052 -0.2170 N 0 0 0 0 0 0 3.1170 7.6824 -0.8979 N 0 0 0 0 0 0 3.4966 6.4152 -1.1222 C 0 0 0 0 0 0 4.5651 5.9536 -0.7274 O 0 0 0 0 0 0 2.5587 5.5937 -1.9199 C 0 0 0 0 0 0 2.7978 4.5718 -2.8109 C 0 0 0 0 0 0 1.5790 4.0059 -3.3469 C 0 0 0 0 0 0 1.3606 2.9635 -4.2792 C 0 0 0 0 0 0 0.0671 2.5676 -4.6702 C 0 0 0 0 0 0 -1.0574 3.2155 -4.1299 C 0 0 0 0 0 0 -0.8854 4.2563 -3.2002 C 0 0 0 0 0 0 0.4122 4.6446 -2.8160 C 0 0 0 0 0 0 0.8547 5.9078 -1.6776 S 0 0 0 0 0 0 4.3067 3.9633 -3.3185 Cl 0 0 0 0 0 0 2.8340 12.3655 -1.6821 H 0 0 0 0 0 0 1.3665 13.2978 -1.4160 H 0 0 0 0 0 0 2.5031 13.0561 -0.0944 H 0 0 0 0 0 0 0.6911 8.3004 0.5061 H 0 0 0 0 0 0 -2.2328 10.3341 0.6211 H 0 0 0 0 0 0 -2.2015 9.8333 -1.0824 H 0 0 0 0 0 0 -1.8350 8.6561 0.1957 H 0 0 0 0 0 0 3.9433 10.5173 0.4840 H 0 0 0 0 0 0 2.2367 8.0069 -1.2670 H 0 0 0 0 0 0 2.2220 2.4626 -4.6960 H 0 0 0 0 0 0 -0.0608 1.7660 -5.3847 H 0 0 0 0 0 0 -2.0514 2.9113 -4.4296 H 0 0 0 0 0 0 -1.7452 4.7572 -2.7801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03912970 > 8.68066 > 0.00011094 > 1 > ZINC03912970-1325 $$$$ ZINC03938531 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0519 0.3932 0.2666 C 0 0 0 0 0 0 -0.6273 1.3256 1.3545 C 0 0 0 0 0 0 -0.9301 2.7340 0.8007 C 0 0 0 0 0 0 -1.9329 0.7124 1.8892 C 0 0 0 0 0 0 0.2264 1.3786 2.5055 O 0 0 0 0 0 0 1.4964 1.8375 2.4917 C 0 0 0 0 0 0 2.0773 2.3360 1.5299 O 0 0 0 0 0 0 2.0412 1.6132 3.7387 N 0 0 0 0 0 0 3.4422 1.8620 4.0647 C 0 0 1 0 0 0 4.0376 2.1130 3.1854 H 0 0 0 0 0 0 3.5915 2.9788 5.0731 C 0 0 0 0 0 0 4.2461 2.6276 6.1856 C 0 0 0 0 0 0 4.5976 1.2182 6.0954 C 0 0 0 0 0 0 5.2049 0.5778 6.9522 O 0 0 0 0 0 0 4.0816 0.6997 4.8183 C 0 0 0 0 0 0 4.1289 -0.6129 4.5016 C 0 0 0 0 0 0 3.6634 -1.2618 3.2644 C 0 0 0 0 0 0 3.0535 -2.5313 3.3555 C 0 0 0 0 0 0 2.5395 -3.1645 2.2067 C 0 0 0 0 0 0 2.6317 -2.5323 0.9531 C 0 0 0 0 0 0 3.2491 -1.2730 0.8488 C 0 0 0 0 0 0 3.7637 -0.6428 1.9979 C 0 0 0 0 0 0 1.9821 -3.2947 -0.4503 Cl 0 0 0 0 0 0 0.1736 -0.5946 0.6698 H 0 0 0 0 0 0 0.8669 0.7871 -0.1680 H 0 0 0 0 0 0 -0.7587 0.2597 -0.5527 H 0 0 0 0 0 0 -1.6792 2.6926 0.0096 H 0 0 0 0 0 0 -1.3108 3.3935 1.5810 H 0 0 0 0 0 0 -0.0453 3.2065 0.3737 H 0 0 0 0 0 0 -1.7625 -0.2804 2.3074 H 0 0 0 0 0 0 -2.3676 1.3286 2.6771 H 0 0 0 0 0 0 -2.6793 0.6125 1.1005 H 0 0 0 0 0 0 1.4355 1.1593 4.4041 H 0 0 0 0 0 0 3.2186 3.9728 4.8714 H 0 0 0 0 0 0 4.4867 3.2508 7.0333 H 0 0 0 0 0 0 4.6054 -1.2779 5.2094 H 0 0 0 0 0 0 2.9627 -3.0208 4.3145 H 0 0 0 0 0 0 2.0666 -4.1321 2.2869 H 0 0 0 0 0 0 3.3214 -0.7844 -0.1118 H 0 0 0 0 0 0 4.2325 0.3229 1.8896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 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 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03938531 > 9_S_8_15_11_10 > -1.32145 > 0.000127643 > 1 > 9_S_8_15_11_10 > 9_S_8_15_11_10 > ZINC03938531-1326 $$$$ ZINC03954237 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1826 11.1727 -3.6067 C 0 0 0 0 0 0 0.1956 11.0847 -2.1335 N 0 0 0 0 0 0 0.0902 9.8653 -1.5616 C 0 0 0 0 0 0 0.0864 9.6153 -0.2361 C 0 0 0 0 0 0 0.2069 10.7699 0.6804 C 0 0 0 0 0 0 0.2064 10.5998 1.9018 O 0 0 0 0 0 0 0.3132 11.9935 0.0603 N 0 0 0 0 0 0 0.3127 12.2122 -1.3248 C 0 0 0 0 0 0 0.4447 13.7507 -2.0077 S 0 0 0 0 0 0 0.4371 13.1639 0.9721 C 0 0 0 0 0 0 -0.0384 8.2445 -0.0003 N 0 0 0 0 0 0 -0.1037 7.7108 -1.2213 C 0 0 0 0 0 0 -0.0347 8.6358 -2.1899 N 0 0 0 0 0 0 -0.0656 8.4455 -3.1804 H 0 0 0 0 0 0 -0.2737 6.0080 -1.5945 S 0 0 0 0 0 0 0.0648 5.3348 0.0598 C 0 0 0 0 0 0 0.0418 3.8215 0.0073 C 0 0 0 0 0 0 -1.1732 3.1254 -0.1392 C 0 0 0 0 0 0 -1.1424 1.7220 -0.1963 C 0 0 0 0 0 0 0.0997 1.0720 -0.1044 C 0 0 0 0 0 0 1.2585 1.8542 0.0377 C 0 0 0 0 0 0 1.2354 3.1999 0.0931 N 0 0 0 0 0 0 -0.6527 11.7870 -3.9473 H 0 0 0 0 0 0 1.1061 11.6252 -3.9724 H 0 0 0 0 0 0 0.0872 10.2097 -4.1047 H 0 0 0 0 0 0 -0.3897 13.8606 0.8239 H 0 0 0 0 0 0 0.4348 12.9365 2.0388 H 0 0 0 0 0 0 1.3723 13.6976 0.7938 H 0 0 0 0 0 0 -0.6858 5.6869 0.7679 H 0 0 0 0 0 0 1.0358 5.6877 0.4104 H 0 0 0 0 0 0 -2.1083 3.6607 -0.2152 H 0 0 0 0 0 0 -2.0545 1.1547 -0.3104 H 0 0 0 0 0 0 0.1674 -0.0047 -0.1444 H 0 0 0 0 0 0 2.2296 1.3872 0.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03954237 > -8.78204 > 0.000117161 > 1 > ZINC03954237-1327 $$$$ ZINC03954237 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.0144 10.2048 -2.4103 C 0 0 0 0 0 0 1.0077 10.6392 -1.4272 N 0 0 0 0 0 0 0.3433 9.6144 -0.7150 C 0 0 0 0 0 0 -0.5811 9.9720 0.1885 C 0 0 0 0 0 0 -0.9448 11.3347 0.4837 C 0 0 0 0 0 0 -1.8081 11.5558 1.3347 O 0 0 0 0 0 0 -0.2598 12.2685 -0.2452 N 0 0 0 0 0 0 0.7210 11.9849 -1.2071 C 0 0 0 0 0 0 1.5270 13.1955 -2.0664 S 0 0 0 0 0 0 -0.6154 13.6835 0.0382 C 0 0 0 0 0 0 -1.0750 8.8088 0.7387 N 0 0 0 0 0 0 -0.4251 7.7993 0.1377 C 0 0 0 0 0 0 0.4666 8.2246 -0.7674 N 0 0 0 0 0 0 -1.7884 8.7411 1.4501 H 0 0 0 0 0 0 -0.7528 6.1292 0.5543 S 0 0 0 0 0 0 0.1762 5.3262 -0.7862 C 0 0 0 0 0 0 0.0043 3.8239 -0.6992 C 0 0 0 0 0 0 0.5846 3.0928 0.3549 C 0 0 0 0 0 0 0.3872 1.7025 0.3986 C 0 0 0 0 0 0 -0.3795 1.0998 -0.6126 C 0 0 0 0 0 0 -0.9189 1.9144 -1.6227 C 0 0 0 0 0 0 -0.7329 3.2477 -1.6702 N 0 0 0 0 0 0 1.7499 10.5430 -3.4131 H 0 0 0 0 0 0 2.9993 10.6012 -2.1595 H 0 0 0 0 0 0 2.1098 9.1201 -2.4553 H 0 0 0 0 0 0 -0.9916 14.1767 -0.8596 H 0 0 0 0 0 0 -1.3868 13.8296 0.7957 H 0 0 0 0 0 0 0.2537 14.2381 0.3961 H 0 0 0 0 0 0 1.2345 5.5762 -0.7093 H 0 0 0 0 0 0 -0.1780 5.6930 -1.7508 H 0 0 0 0 0 0 1.1609 3.5927 1.1197 H 0 0 0 0 0 0 0.8145 1.1097 1.1941 H 0 0 0 0 0 0 -0.5559 0.0347 -0.6157 H 0 0 0 0 0 0 -1.5144 1.4840 -2.4143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC03954237 > -45.7189 > 0.000119237 > 1 > ZINC03954237-1328 $$$$ ZINC03956537 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.1675 4.2997 -2.2587 C 0 0 0 0 0 0 -2.2173 3.2468 -1.7266 C 0 0 0 0 0 0 -0.9739 3.0356 -2.3511 C 0 0 0 0 0 0 -0.0948 2.0577 -1.8518 C 0 0 0 0 0 0 -0.4399 1.2868 -0.7217 C 0 0 0 0 0 0 -1.7093 1.4765 -0.1087 C 0 0 0 0 0 0 -2.5824 2.4634 -0.6142 C 0 0 0 0 0 0 -2.1796 0.6350 1.0710 C 0 0 0 0 0 0 0.5617 0.3167 -0.2315 C 0 0 0 0 0 0 1.1981 0.3797 0.8907 N 0 0 0 0 0 0 0.8858 1.4984 1.6767 N 0 0 1 0 0 0 2.0789 2.6952 2.0042 S 0 0 0 0 0 0 1.4091 3.7524 2.7752 O 0 0 0 0 0 0 3.2694 2.0120 2.5306 O 0 0 0 0 0 0 2.4526 3.3398 0.3745 C 0 0 0 0 0 0 3.4128 2.6915 -0.4270 C 0 0 0 0 0 0 3.6887 3.1825 -1.7196 C 0 0 0 0 0 0 3.0075 4.3189 -2.2015 C 0 0 0 0 0 0 2.0557 4.9710 -1.3916 C 0 0 0 0 0 0 1.7761 4.4819 -0.0992 C 0 0 0 0 0 0 3.3314 4.9073 -3.7885 Cl 0 0 0 0 0 0 -3.8699 3.8516 -2.9621 H 0 0 0 0 0 0 -3.7370 4.7547 -1.4477 H 0 0 0 0 0 0 -2.6255 5.0933 -2.7739 H 0 0 0 0 0 0 -0.6869 3.6224 -3.2123 H 0 0 0 0 0 0 0.8615 1.9154 -2.3353 H 0 0 0 0 0 0 -3.5468 2.6168 -0.1501 H 0 0 0 0 0 0 -1.8301 1.0553 2.0140 H 0 0 0 0 0 0 -3.2687 0.5954 1.1089 H 0 0 0 0 0 0 -1.8249 -0.3937 1.0005 H 0 0 0 0 0 0 0.7973 -0.5149 -0.8966 H 0 0 0 0 0 0 0.0140 1.9393 1.3845 H 0 0 0 0 0 0 3.9216 1.8180 -0.0437 H 0 0 0 0 0 0 4.4203 2.6878 -2.3420 H 0 0 0 0 0 0 1.5375 5.8425 -1.7644 H 0 0 0 0 0 0 1.0444 4.9720 0.5268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03956537 > 23.8445 > 6.16447e-05 > 1 > 11_S_12_10_32 > 11_S_12_10_32 > ZINC03956537-1329 $$$$ ZINC03958895 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.2269 4.8773 -5.2510 C 0 0 0 0 0 0 0.7709 4.7832 -4.1328 C 0 0 0 0 0 0 0.7234 5.7695 -3.0145 C 0 0 0 0 0 0 -0.0754 6.7126 -3.0713 O 0 0 0 0 0 0 1.5888 5.5513 -1.9650 N 0 0 0 0 0 0 2.5949 4.5967 -1.9952 C 0 0 0 0 0 0 3.8144 4.3500 -0.8793 S 0 0 0 0 0 0 2.5593 3.7814 -3.0869 N 0 0 0 0 0 0 3.2568 3.0525 -3.1527 H 0 0 0 0 0 0 1.6632 3.8493 -4.1244 N 0 0 0 0 0 0 1.5172 6.3878 -0.8605 N 0 0 0 0 0 0 0.5434 6.3178 -0.0096 C 0 0 0 0 0 0 -0.5752 5.3641 -0.0875 C 0 0 0 0 0 0 -1.8607 5.6742 -0.4527 C 0 0 0 0 0 0 -2.6091 4.4952 -0.4676 N 0 0 0 0 0 0 -1.7978 3.4248 -0.0984 C 0 0 0 0 0 0 -0.5014 3.9569 0.1650 C 0 0 0 0 0 0 0.5042 3.0508 0.5793 C 0 0 0 0 0 0 0.2398 1.6727 0.7072 C 0 0 0 0 0 0 -1.0435 1.1683 0.4272 C 0 0 0 0 0 0 -2.0655 2.0472 0.0247 C 0 0 0 0 0 0 -4.0112 4.3869 -0.8353 C 0 0 0 0 0 0 -4.1823 4.1453 -2.3208 C 0 0 0 0 0 0 -4.7736 3.0641 -2.8511 C 0 0 0 0 0 0 -2.4486 7.0026 -0.8256 C 0 0 0 0 0 0 -0.1446 5.8392 -5.7573 H 0 0 0 0 0 0 -0.0756 4.0909 -5.9903 H 0 0 0 0 0 0 -1.2421 4.7879 -4.8639 H 0 0 0 0 0 0 0.5329 7.0278 0.8171 H 0 0 0 0 0 0 1.4931 3.4238 0.8025 H 0 0 0 0 0 0 1.0274 1.0019 1.0230 H 0 0 0 0 0 0 -1.2428 0.1100 0.5256 H 0 0 0 0 0 0 -3.0520 1.6674 -0.1907 H 0 0 0 0 0 0 -4.4687 3.5805 -0.2608 H 0 0 0 0 0 0 -4.5360 5.2992 -0.5520 H 0 0 0 0 0 0 -3.7914 4.9110 -2.9761 H 0 0 0 0 0 0 -4.8649 2.9490 -3.9213 H 0 0 0 0 0 0 -5.1742 2.2784 -2.2270 H 0 0 0 0 0 0 -2.9408 6.9519 -1.7965 H 0 0 0 0 0 0 -3.1809 7.3266 -0.0863 H 0 0 0 0 0 0 -1.6844 7.7765 -0.8979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 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 1 0 0 0 15 22 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 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03958895 > 50.3973 > 6.35737e-05 > 1 > ZINC03958895-1330 $$$$ ZINC03961744 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.3771 4.2244 -2.4110 C 0 0 0 0 0 0 4.3211 4.7431 -1.4467 C 0 0 0 0 0 0 4.3190 6.0207 -1.0149 C 0 0 0 0 0 0 3.3182 6.4962 -0.0934 C 0 0 0 0 0 0 2.3680 5.6462 0.3232 C 0 0 0 0 0 0 2.3137 4.2939 -0.1027 N 0 0 0 0 0 0 3.3065 3.7898 -0.9961 C 0 0 0 0 0 0 3.2719 2.5505 -1.3697 N 0 0 0 0 0 0 2.3209 1.6678 -0.8731 C 0 0 0 0 0 0 1.3277 2.0778 -0.0328 C 0 0 0 0 0 0 1.2545 3.5208 0.3012 C 0 0 0 0 0 0 0.2804 4.0424 0.8527 O 0 0 0 0 0 0 0.4069 1.0384 0.5591 C 0 0 0 0 0 0 -0.3901 1.0175 1.5612 N 0 0 0 0 0 0 -0.3593 1.9231 2.6234 C 0 0 0 0 0 0 -1.5560 2.5605 3.0110 C 0 0 0 0 0 0 -1.5658 3.4654 4.0906 C 0 0 0 0 0 0 -0.3782 3.7287 4.8003 C 0 0 0 0 0 0 0.8153 3.0773 4.4366 C 0 0 0 0 0 0 0.8232 2.1678 3.3618 C 0 0 0 0 0 0 2.2706 3.3916 5.3079 Cl 0 0 0 0 0 0 2.5719 0.3629 -1.3018 N 0 0 0 0 0 0 3.6334 -0.0802 -2.1960 C 0 0 0 0 0 0 4.9093 3.8500 -3.3224 H 0 0 0 0 0 0 6.0829 5.0065 -2.6905 H 0 0 0 0 0 0 5.9396 3.4081 -1.9560 H 0 0 0 0 0 0 5.0805 6.7055 -1.3592 H 0 0 0 0 0 0 3.3348 7.5183 0.2598 H 0 0 0 0 0 0 1.6064 5.9588 1.0257 H 0 0 0 0 0 0 0.4703 0.0963 0.0117 H 0 0 0 0 0 0 -2.4687 2.3668 2.4663 H 0 0 0 0 0 0 -2.4841 3.9604 4.3693 H 0 0 0 0 0 0 -0.3819 4.4263 5.6247 H 0 0 0 0 0 0 1.7440 1.6667 3.1049 H 0 0 0 0 0 0 1.9659 -0.3811 -0.9830 H 0 0 0 0 0 0 3.5611 0.4286 -3.1581 H 0 0 0 0 0 0 4.6120 0.1369 -1.7660 H 0 0 0 0 0 0 3.5658 -1.1542 -2.3701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 30 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 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03961744 > 71.9695 > 0.000103604 > 1 > ZINC03961744-1331 $$$$ ZINC03963867 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.1447 0.8298 0.5927 C 0 0 0 0 0 0 -0.8538 1.4460 1.8079 C 0 0 0 0 0 0 -0.2788 0.8672 3.1115 C 0 0 0 0 0 0 -0.7714 2.9848 1.7620 C 0 0 0 0 0 0 -1.6598 3.6911 2.8030 C 0 0 0 0 0 0 -1.6038 5.1441 2.6478 N 0 0 0 0 0 0 -2.3741 5.8706 1.7187 C 0 0 0 0 0 0 -3.3207 5.3824 0.7978 C 0 0 0 0 0 0 -3.9704 6.3145 -0.0397 C 0 0 0 0 0 0 -3.6712 7.6944 0.0513 C 0 0 0 0 0 0 -2.7166 8.1671 0.9798 C 0 0 0 0 0 0 -2.0714 7.2272 1.8139 C 0 0 0 0 0 0 -1.0500 7.3589 2.8612 C 0 0 0 0 0 0 -0.4369 8.3920 3.3348 N 0 0 0 0 0 0 -0.7117 9.6327 2.8495 N 0 0 0 0 0 0 -0.1289 10.7773 3.2683 C 0 0 0 0 0 0 -0.4962 12.2584 2.6488 S 0 0 0 0 0 0 0.7790 10.5879 4.2387 N 0 0 0 0 0 0 -0.8033 5.9774 3.3416 C 0 0 0 0 0 0 0.0009 5.6626 4.2212 O 0 0 0 0 0 0 -0.2312 -0.2574 0.5942 H 0 0 0 0 0 0 0.9176 1.0772 0.5845 H 0 0 0 0 0 0 -0.5761 1.1881 -0.3425 H 0 0 0 0 0 0 -1.9050 1.1591 1.7482 H 0 0 0 0 0 0 0.7615 1.1628 3.2533 H 0 0 0 0 0 0 -0.8397 1.1983 3.9851 H 0 0 0 0 0 0 -0.3141 -0.2227 3.1068 H 0 0 0 0 0 0 0.2650 3.3013 1.8925 H 0 0 0 0 0 0 -1.0646 3.3236 0.7673 H 0 0 0 0 0 0 -2.6934 3.3560 2.7159 H 0 0 0 0 0 0 -1.3435 3.4275 3.8133 H 0 0 0 0 0 0 -3.5471 4.3282 0.7258 H 0 0 0 0 0 0 -4.7022 5.9707 -0.7573 H 0 0 0 0 0 0 -4.1784 8.3941 -0.5986 H 0 0 0 0 0 0 -2.5088 9.2245 1.0232 H 0 0 0 0 0 0 -1.4065 9.6968 2.1201 H 0 0 0 0 0 0 0.9446 9.6452 4.5621 H 0 0 0 0 0 0 1.2671 11.3854 4.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 19 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 M END > ZINC03963867 > 21.8951 > 3.99225e-05 > 1 > ZINC03963867-1332 $$$$ ZINC03963952 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1750 0.8167 6.4828 C 0 0 0 0 0 0 -0.3892 2.1171 6.4480 C 0 0 0 0 0 0 0.6230 2.3352 7.4062 C 0 0 0 0 0 0 1.3357 3.5481 7.4253 C 0 0 0 0 0 0 1.0234 4.5583 6.4985 C 0 0 0 0 0 0 0.0180 4.3445 5.5374 C 0 0 0 0 0 0 -0.6656 3.1107 5.4740 C 0 0 0 0 0 0 -1.6859 2.9193 4.5411 N 0 0 0 0 0 0 -1.4595 2.5174 3.3287 C 0 0 0 0 0 0 -0.1757 2.1929 2.5221 C 0 0 2 0 0 0 0.6923 1.1131 3.2194 C 0 0 0 0 0 0 2.1479 1.0927 2.7547 C 0 0 0 0 0 0 2.7021 2.3776 2.9833 O 0 0 0 0 0 0 2.1844 3.4435 2.1959 C 0 0 0 0 0 0 0.6231 3.4981 2.1973 C 0 0 0 0 0 0 2.7397 4.6977 2.8931 C 0 0 0 0 0 0 2.8076 3.3921 0.7854 C 0 0 0 0 0 0 -0.7992 1.6643 1.2907 N 0 0 0 0 0 0 -2.1502 1.7508 1.2860 C 0 0 0 0 0 0 -3.2277 1.2945 0.1074 S 0 0 0 0 0 0 -2.4945 2.2871 2.4612 N 0 0 0 0 0 0 -0.0696 0.9822 0.2201 C 0 0 0 0 0 0 -0.0476 -0.4759 0.4069 C 0 0 0 0 0 0 -0.0267 -1.6205 0.5635 N 0 0 0 0 0 0 -1.0333 0.2528 5.5614 H 0 0 0 0 0 0 -0.8660 0.1846 7.3153 H 0 0 0 0 0 0 -2.2390 1.0248 6.5972 H 0 0 0 0 0 0 0.8521 1.5768 8.1405 H 0 0 0 0 0 0 2.1073 3.7105 8.1639 H 0 0 0 0 0 0 1.5501 5.5008 6.5291 H 0 0 0 0 0 0 -0.2312 5.1433 4.8554 H 0 0 0 0 0 0 0.7514 1.2999 4.2856 H 0 0 0 0 0 0 0.2432 0.1234 3.1277 H 0 0 0 0 0 0 2.7068 0.3744 3.3551 H 0 0 0 0 0 0 2.2659 0.7730 1.7228 H 0 0 0 0 0 0 0.2738 3.9322 1.2594 H 0 0 0 0 0 0 0.3334 4.2555 2.9200 H 0 0 0 0 0 0 3.8302 4.6925 2.9119 H 0 0 0 0 0 0 2.4214 5.6119 2.3914 H 0 0 0 0 0 0 2.4092 4.7530 3.9300 H 0 0 0 0 0 0 2.6225 2.4667 0.2529 H 0 0 0 0 0 0 2.4457 4.2106 0.1627 H 0 0 0 0 0 0 3.8925 3.4886 0.8422 H 0 0 0 0 0 0 -3.4594 2.4282 2.7126 H 0 0 0 0 0 0 0.9512 1.3269 0.1594 H 0 0 0 0 0 0 -0.5032 1.1895 -0.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 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 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 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 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 M END > ZINC03963952 > 10_S_18_9_15_11 > 10.5309 > 9.21965e-05 > 1 > 10_S_18_9_15_11 > 10_S_18_9_15_11 > ZINC03963952-1333 $$$$ ZINC03963974 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.5833 -2.4577 -7.8346 C 0 0 0 0 0 0 -4.7131 -2.6101 -6.7426 C 0 0 0 0 0 0 -5.2238 -2.7817 -5.4420 C 0 0 0 0 0 0 -6.6273 -2.7929 -5.2062 C 0 0 0 0 0 0 -7.4948 -2.6507 -6.3247 C 0 0 0 0 0 0 -6.9717 -2.4812 -7.6219 C 0 0 0 0 0 0 -9.2191 -2.6632 -6.1599 Cl 0 0 0 0 0 0 -7.2323 -2.9876 -3.8596 C 0 0 0 0 0 0 -6.8637 -2.4939 -2.7247 N 0 0 0 0 0 0 -5.7569 -1.7212 -2.6300 N 0 0 0 0 0 0 -5.3679 -1.0570 -1.5331 C 0 0 0 0 0 0 -6.0896 -0.8725 -0.5536 O 0 0 0 0 0 0 -4.0089 -0.4768 -1.6069 C 0 0 0 0 0 0 -3.5522 0.5682 -0.8593 C 0 0 0 0 0 0 -2.2119 0.7300 -1.3204 C 0 0 0 0 0 0 -1.8822 -0.1487 -2.2636 N 0 0 0 0 0 0 -2.9913 -0.8980 -2.4314 N 0 0 0 0 0 0 -3.0155 -1.6954 -3.0541 H 0 0 0 0 0 0 -1.1909 1.7321 -0.8673 C 0 0 0 0 0 0 -0.0009 1.2959 -0.0469 C 0 0 0 0 0 0 -1.0883 2.1311 0.5864 C 0 0 0 0 0 0 -4.3297 -2.9364 -4.4339 F 0 0 0 0 0 0 -5.1878 -2.3272 -8.8322 H 0 0 0 0 0 0 -3.6439 -2.6007 -6.9006 H 0 0 0 0 0 0 -7.6457 -2.3679 -8.4595 H 0 0 0 0 0 0 -8.1325 -3.6026 -3.8339 H 0 0 0 0 0 0 -5.1306 -1.7611 -3.4191 H 0 0 0 0 0 0 -4.0943 1.1223 -0.1070 H 0 0 0 0 0 0 -1.0286 2.5054 -1.6154 H 0 0 0 0 0 0 0.0548 0.2436 0.2256 H 0 0 0 0 0 0 0.9525 1.7755 -0.2574 H 0 0 0 0 0 0 -1.7504 1.6369 1.2948 H 0 0 0 0 0 0 -0.8633 3.1727 0.8051 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03963974 > 30.9916 > 0.000131727 > 1 > ZINC03963974-1334 $$$$ ZINC03966907 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.8577 2.7057 2.2117 C 0 0 0 0 0 0 0.8784 2.4340 1.0836 C 0 0 0 0 0 0 -0.2019 1.5521 1.3003 C 0 0 0 0 0 0 -1.1202 1.2844 0.2678 C 0 0 0 0 0 0 -0.9587 1.8934 -0.9900 C 0 0 0 0 0 0 0.1182 2.7722 -1.2110 C 0 0 0 0 0 0 1.0333 3.0627 -0.1756 C 0 0 0 0 0 0 2.1798 3.9511 -0.4367 C 0 0 0 0 0 0 2.2017 5.2739 -0.7572 C 0 0 0 0 0 0 3.5014 5.8771 -1.0505 C 0 0 0 0 0 0 4.6422 5.2672 -1.0235 N 0 0 0 0 0 0 3.4316 7.2277 -1.3864 N 0 0 0 0 0 0 2.2402 7.9427 -1.4522 C 0 0 0 0 0 0 1.0725 7.4496 -1.1885 N 0 0 0 0 0 0 0.9644 6.1077 -0.7978 C 0 0 0 0 0 0 -0.1452 5.6788 -0.4892 O 0 0 0 0 0 0 2.6272 9.6266 -1.9545 S 0 0 0 0 0 0 4.3211 9.1255 -1.9912 C 0 0 0 0 0 0 4.5502 7.9020 -1.6830 N 0 0 0 0 0 0 5.3753 10.1350 -2.3728 C 0 0 0 0 0 0 6.3572 10.3667 -1.2115 C 0 0 0 0 0 0 6.1075 9.7040 -3.6551 C 0 0 0 0 0 0 2.8554 2.3607 1.9393 H 0 0 0 0 0 0 1.9076 3.7747 2.4207 H 0 0 0 0 0 0 1.5627 2.1972 3.1295 H 0 0 0 0 0 0 -0.3322 1.0750 2.2607 H 0 0 0 0 0 0 -1.9460 0.6096 0.4399 H 0 0 0 0 0 0 -1.6587 1.6867 -1.7861 H 0 0 0 0 0 0 0.2393 3.2321 -2.1808 H 0 0 0 0 0 0 3.1177 3.4139 -0.4220 H 0 0 0 0 0 0 5.3665 5.9297 -1.2723 H 0 0 0 0 0 0 4.8835 11.0865 -2.5806 H 0 0 0 0 0 0 5.8382 10.7016 -0.3122 H 0 0 0 0 0 0 6.9051 9.4576 -0.9590 H 0 0 0 0 0 0 7.0912 11.1316 -1.4667 H 0 0 0 0 0 0 5.4118 9.5698 -4.4847 H 0 0 0 0 0 0 6.8363 10.4552 -3.9607 H 0 0 0 0 0 0 6.6438 8.7639 -3.5169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 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 11 31 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03966907 > 30.0694 > 8.87449e-05 > 1 > ZINC03966907-1335 $$$$ ZINC03968519 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.7052 -0.0194 -0.3766 C 0 0 0 0 0 0 6.4117 -0.7747 -0.1517 C 0 0 0 0 0 0 6.4229 -2.1784 -0.0283 C 0 0 0 0 0 0 5.2189 -2.8784 0.1779 C 0 0 0 0 0 0 3.9952 -2.1857 0.2611 C 0 0 0 0 0 0 3.9794 -0.7756 0.1347 C 0 0 0 0 0 0 5.1897 -0.0761 -0.0716 C 0 0 0 0 0 0 2.6882 -0.0484 0.2229 C 0 0 0 0 0 0 2.6412 1.1829 0.1490 O 0 0 0 0 0 0 1.5018 -0.9226 0.4268 C 0 0 0 0 0 0 1.6360 -2.2667 0.4808 C 0 0 0 0 0 0 2.8451 -2.9140 0.4633 O 0 0 0 0 0 0 0.2277 -0.1984 0.3169 C 0 0 0 0 0 0 -0.9714 -0.5755 0.6102 N 0 0 0 0 0 0 -1.1938 -1.7354 1.2757 N 0 0 0 0 0 0 -2.4027 -2.2714 1.4883 C 0 0 0 0 0 0 -3.4445 -1.8084 1.0296 O 0 0 0 0 0 0 -2.3621 -3.5454 2.2574 C 0 0 0 0 0 0 -3.2825 -4.6163 2.0512 C 0 0 0 0 0 0 -3.0611 -5.6900 2.8758 C 0 0 0 0 0 0 -1.7206 -5.3948 3.9504 S 0 0 0 0 0 0 -1.4704 -3.8112 3.2706 C 0 0 0 0 0 0 -3.8168 -6.9740 2.9287 C 0 0 0 0 0 0 7.8984 0.0862 -1.4443 H 0 0 0 0 0 0 7.6558 0.9770 0.0637 H 0 0 0 0 0 0 8.5476 -0.5442 0.0751 H 0 0 0 0 0 0 7.3530 -2.7246 -0.0917 H 0 0 0 0 0 0 5.2323 -3.9544 0.2722 H 0 0 0 0 0 0 5.1782 1.0009 -0.1691 H 0 0 0 0 0 0 0.8294 -2.9824 0.5003 H 0 0 0 0 0 0 0.3241 0.8279 -0.0404 H 0 0 0 0 0 0 -0.3819 -2.2130 1.6315 H 0 0 0 0 0 0 -4.0640 -4.5552 1.3061 H 0 0 0 0 0 0 -0.6996 -3.1776 3.6833 H 0 0 0 0 0 0 -3.1539 -7.8204 2.7483 H 0 0 0 0 0 0 -4.2791 -7.1094 3.9066 H 0 0 0 0 0 0 -4.6064 -6.9986 2.1774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03968519 > 12.0156 > 8.03806e-05 > 1 > ZINC03968519-1336 $$$$ ZINC03968974 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.9227 6.8495 -4.1396 C 0 0 0 0 0 0 -10.9300 7.8634 -5.1178 C 0 0 0 0 0 0 -9.7570 8.1570 -5.8365 C 0 0 0 0 0 0 -8.5786 7.4338 -5.5788 C 0 0 0 0 0 0 -8.5731 6.4195 -4.6015 C 0 0 0 0 0 0 -9.7438 6.1223 -3.8676 C 0 0 0 0 0 0 -9.7860 5.0698 -2.8372 C 0 0 0 0 0 0 -8.8906 4.7743 -1.8674 C 0 0 0 0 0 0 -7.6677 5.4885 -1.4803 C 0 0 0 0 0 0 -7.2082 6.5196 -1.9717 O 0 0 0 0 0 0 -7.1384 4.7048 -0.3605 C 0 0 0 0 0 0 -6.0046 4.9026 0.3525 C 0 0 0 0 0 0 -5.0693 5.9269 0.2590 N 0 0 0 0 0 0 -5.4184 7.3427 0.3666 C 0 0 0 0 0 0 -4.8416 7.9579 1.6525 C 0 0 0 0 0 0 -3.3276 7.7177 1.7523 C 0 0 0 0 0 0 -3.0248 6.2179 1.6162 C 0 0 0 0 0 0 -3.6378 5.6512 0.3255 C 0 0 0 0 0 0 -8.0326 3.5905 -0.1098 C 0 0 0 0 0 0 -7.9498 2.7019 0.7353 O 0 0 0 0 0 0 -9.0232 3.6960 -1.0025 N 0 0 0 0 0 0 -9.7678 9.6094 -7.2386 Br 0 0 0 0 0 0 -11.8297 6.6383 -3.5921 H 0 0 0 0 0 0 -11.8334 8.4201 -5.3183 H 0 0 0 0 0 0 -7.6782 7.6597 -6.1306 H 0 0 0 0 0 0 -7.6591 5.8726 -4.4217 H 0 0 0 0 0 0 -10.6347 4.4089 -2.9351 H 0 0 0 0 0 0 -5.7651 4.2122 1.1507 H 0 0 0 0 0 0 -5.0393 7.8678 -0.5114 H 0 0 0 0 0 0 -6.5012 7.4704 0.3600 H 0 0 0 0 0 0 -5.3399 7.5167 2.5168 H 0 0 0 0 0 0 -5.0571 9.0263 1.6829 H 0 0 0 0 0 0 -2.9454 8.0973 2.7003 H 0 0 0 0 0 0 -2.8159 8.2693 0.9627 H 0 0 0 0 0 0 -3.4295 5.6814 2.4754 H 0 0 0 0 0 0 -1.9477 6.0487 1.6236 H 0 0 0 0 0 0 -3.4581 4.5767 0.2648 H 0 0 0 0 0 0 -3.1550 6.0956 -0.5461 H 0 0 0 0 0 0 -9.7895 3.0452 -1.0538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 M END > ZINC03968974 > 45.1966 > 9.285e-05 > 1 > ZINC03968974-1337 $$$$ ZINC03968975 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.2643 7.9579 1.4624 C 0 0 0 0 0 0 -7.3152 8.6605 0.8410 C 0 0 0 0 0 0 -8.6045 8.6405 1.4023 C 0 0 0 0 0 0 -8.8415 7.9192 2.5864 C 0 0 0 0 0 0 -7.7898 7.2159 3.2062 C 0 0 0 0 0 0 -6.4931 7.2236 2.6481 C 0 0 0 0 0 0 -5.4260 6.4740 3.3344 C 0 0 0 0 0 0 -4.4544 5.6873 2.8184 C 0 0 0 0 0 0 -4.2453 5.2525 1.4337 C 0 0 0 0 0 0 -4.9211 5.5105 0.4376 O 0 0 0 0 0 0 -3.0564 4.4098 1.4943 C 0 0 0 0 0 0 -2.5289 3.7937 0.4100 C 0 0 0 0 0 0 -1.3973 2.9923 0.3076 N 0 0 0 0 0 0 -0.0707 3.4136 0.7553 C 0 0 0 0 0 0 0.8816 3.5997 -0.4378 C 0 0 0 0 0 0 0.9312 2.3367 -1.3110 C 0 0 0 0 0 0 -0.4901 1.9357 -1.7338 C 0 0 0 0 0 0 -1.4027 1.7811 -0.5066 C 0 0 0 0 0 0 -2.6038 4.3400 2.8766 C 0 0 0 0 0 0 -1.6526 3.7415 3.3751 O 0 0 0 0 0 0 -3.4579 5.0927 3.5810 N 0 0 0 0 0 0 -10.1112 9.6497 0.5152 Br 0 0 0 0 0 0 -5.2804 7.9909 1.0180 H 0 0 0 0 0 0 -7.1339 9.2143 -0.0682 H 0 0 0 0 0 0 -9.8325 7.9058 3.0151 H 0 0 0 0 0 0 -7.9879 6.6621 4.1124 H 0 0 0 0 0 0 -5.3972 6.6486 4.4000 H 0 0 0 0 0 0 -2.9992 3.9470 -0.5524 H 0 0 0 0 0 0 0.3231 2.6657 1.4452 H 0 0 0 0 0 0 -0.1347 4.3474 1.3144 H 0 0 0 0 0 0 1.8807 3.8512 -0.0808 H 0 0 0 0 0 0 0.5449 4.4462 -1.0378 H 0 0 0 0 0 0 1.5542 2.5075 -2.1893 H 0 0 0 0 0 0 1.3919 1.5217 -0.7514 H 0 0 0 0 0 0 -0.9039 2.6944 -2.3996 H 0 0 0 0 0 0 -0.4662 1.0048 -2.3010 H 0 0 0 0 0 0 -1.0670 0.9446 0.1080 H 0 0 0 0 0 0 -2.4198 1.5443 -0.8227 H 0 0 0 0 0 0 -3.3827 5.2202 4.5766 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 M END > ZINC03968975 > 45.7366 > 7.01786e-05 > 1 > ZINC03968975-1338 $$$$ ZINC03969277 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.9962 -7.3730 5.9712 C 0 0 0 0 0 0 5.6397 -6.2881 4.9697 C 0 0 0 0 0 0 4.4521 -6.4000 4.2180 C 0 0 0 0 0 0 4.1147 -5.4107 3.2785 C 0 0 0 0 0 0 4.9568 -4.3024 3.0899 C 0 0 0 0 0 0 6.1364 -4.1543 3.8545 C 0 0 0 0 0 0 6.4841 -5.1683 4.7850 C 0 0 0 0 0 0 7.6314 -5.0746 5.5217 O 0 0 0 0 0 0 7.0144 -2.9785 3.6537 C 0 0 0 0 0 0 6.6380 -1.7488 3.5392 N 0 0 0 0 0 0 5.3420 -1.4080 3.7622 N 0 0 0 0 0 0 4.8269 -0.1847 3.5731 C 0 0 0 0 0 0 5.4840 0.7950 3.2255 O 0 0 0 0 0 0 3.3650 -0.0624 3.8917 C 0 0 0 0 0 0 2.4583 -1.1208 3.5950 C 0 0 0 0 0 0 1.0799 -0.9989 3.8857 C 0 0 0 0 0 0 0.6369 0.2000 4.4647 C 0 0 0 0 0 0 1.5056 1.2350 4.7399 C 0 0 0 0 0 0 2.8776 1.1404 4.4605 C 0 0 0 0 0 0 0.8196 2.2710 5.2849 O 0 0 0 0 0 0 -0.5215 1.8575 5.3392 C 0 0 0 0 0 0 -0.6219 0.5528 4.8278 O 0 0 0 0 0 0 2.4149 -5.5717 2.2035 Br 0 0 0 0 0 0 6.9522 -7.8308 5.7146 H 0 0 0 0 0 0 6.0648 -6.9572 6.9770 H 0 0 0 0 0 0 5.2437 -8.1623 5.9882 H 0 0 0 0 0 0 3.7935 -7.2464 4.3495 H 0 0 0 0 0 0 4.6937 -3.5693 2.3412 H 0 0 0 0 0 0 7.7596 -5.7934 6.1207 H 0 0 0 0 0 0 8.0855 -3.1792 3.6059 H 0 0 0 0 0 0 4.7449 -2.1372 4.1169 H 0 0 0 0 0 0 2.8063 -2.0296 3.1266 H 0 0 0 0 0 0 0.3847 -1.7949 3.6630 H 0 0 0 0 0 0 3.5431 1.9647 4.6754 H 0 0 0 0 0 0 -1.1355 2.5326 4.7419 H 0 0 0 0 0 0 -0.8679 1.8741 6.3731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03969277 > 27.1611 > 5.18948e-05 > 1 > ZINC03969277-1339 $$$$ ZINC03969470 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.3963 -0.2338 0.9444 C 0 0 0 0 0 0 4.6059 0.0392 -0.3610 C 0 0 0 0 0 0 4.2796 -1.3718 -0.9388 C 0 0 0 0 0 0 5.5501 0.6341 -1.4508 C 0 0 0 0 0 0 3.4183 0.9666 -0.0792 N 0 0 0 0 0 0 2.1044 0.5210 -0.1001 C 0 0 0 0 0 0 1.7887 -0.6731 -0.1822 O 0 0 0 0 0 0 0.9887 1.5444 -0.0101 C 0 0 0 0 0 0 -0.2900 1.3144 -0.1150 N 0 0 0 0 0 0 -0.8081 0.0985 -0.3213 N 0 0 0 0 0 0 -2.1240 -0.1643 -0.4389 C 0 0 0 0 0 0 -3.0998 0.8579 -0.3826 C 0 0 0 0 0 0 -4.4668 0.5431 -0.5103 C 0 0 0 0 0 0 -4.8672 -0.7928 -0.6949 C 0 0 0 0 0 0 -3.9015 -1.8144 -0.7520 C 0 0 0 0 0 0 -2.5340 -1.5009 -0.6244 C 0 0 0 0 0 0 -6.8261 -1.2447 -0.8782 Br 0 0 0 0 0 0 1.3977 2.9498 0.2226 C 0 0 0 0 0 0 0.5985 3.8841 0.3103 O 0 0 0 0 0 0 2.7060 3.1702 0.3568 N 0 0 0 0 0 0 3.7065 2.2816 0.2506 C 0 0 0 0 0 0 4.8324 2.7224 0.4596 O 0 0 0 0 0 0 4.7538 -0.6636 1.7139 H 0 0 0 0 0 0 6.2096 -0.9409 0.7745 H 0 0 0 0 0 0 5.8580 0.6587 1.3654 H 0 0 0 0 0 0 3.6649 -1.3190 -1.8388 H 0 0 0 0 0 0 5.1831 -1.9175 -1.2149 H 0 0 0 0 0 0 3.7811 -2.0172 -0.2144 H 0 0 0 0 0 0 6.1160 1.5058 -1.1270 H 0 0 0 0 0 0 6.3138 -0.0808 -1.7601 H 0 0 0 0 0 0 4.9968 0.9134 -2.3482 H 0 0 0 0 0 0 -0.1792 -0.7040 -0.3687 H 0 0 0 0 0 0 -2.8095 1.8890 -0.2414 H 0 0 0 0 0 0 -5.2090 1.3260 -0.4667 H 0 0 0 0 0 0 -4.2131 -2.8385 -0.8937 H 0 0 0 0 0 0 -1.8054 -2.2970 -0.6703 H 0 0 0 0 0 0 2.9777 4.1185 0.5603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC03969470 > 60.5716 > 0.00017056 > 1 > ZINC03969470-1340 $$$$ ZINC03969490 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.5089 -3.2802 4.4533 C 0 0 0 0 0 0 1.6265 -2.1527 3.5973 O 0 0 0 0 0 0 0.6285 -1.2038 3.6270 C 0 0 0 0 0 0 -0.5172 -1.2797 4.4522 C 0 0 0 0 0 0 -1.4827 -0.2581 4.4138 C 0 0 0 0 0 0 -1.3215 0.8603 3.5647 C 0 0 0 0 0 0 -0.1890 0.9396 2.7171 C 0 0 0 0 0 0 0.7766 -0.0982 2.7672 C 0 0 0 0 0 0 -0.0768 2.0375 1.8856 O 0 0 0 0 0 0 1.0533 2.1313 1.0298 C 0 0 0 0 0 0 -2.3481 1.9251 3.5313 C 0 0 0 0 0 0 -2.8704 2.5125 4.5549 N 0 0 0 0 0 0 -2.3786 2.2699 5.7957 N 0 0 0 0 0 0 -2.8965 2.7778 6.9251 C 0 0 0 0 0 0 -3.9279 3.4451 6.9659 O 0 0 0 0 0 0 -2.1943 2.4037 8.1937 C 0 0 0 0 0 0 -2.9282 2.2446 9.3865 C 0 0 0 0 0 0 -2.2436 1.9132 10.5697 C 0 0 0 0 0 0 -0.8454 1.7676 10.5157 C 0 0 0 0 0 0 -0.1287 1.9329 9.3841 N 0 0 0 0 0 0 -0.7931 2.2610 8.2574 C 0 0 0 0 0 0 -3.2462 1.6492 12.3028 Br 0 0 0 0 0 0 0.6186 -3.8661 4.2211 H 0 0 0 0 0 0 2.3743 -3.9284 4.3149 H 0 0 0 0 0 0 1.4843 -2.9838 5.5028 H 0 0 0 0 0 0 -0.6830 -2.1143 5.1165 H 0 0 0 0 0 0 -2.3643 -0.3453 5.0334 H 0 0 0 0 0 0 1.6584 -0.0751 2.1460 H 0 0 0 0 0 0 1.0955 1.2954 0.3302 H 0 0 0 0 0 0 1.9829 2.1757 1.5990 H 0 0 0 0 0 0 0.9840 3.0472 0.4429 H 0 0 0 0 0 0 -2.6832 2.2450 2.5438 H 0 0 0 0 0 0 -1.5615 1.6802 5.8223 H 0 0 0 0 0 0 -4.0019 2.3672 9.3983 H 0 0 0 0 0 0 -0.2875 1.5106 11.4041 H 0 0 0 0 0 0 -0.1789 2.3991 7.3792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC03969490 > 4.05825 > 5.37637e-05 > 1 > ZINC03969490-1341 $$$$ ZINC03969801 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.0490 -0.9363 1.7976 C 0 0 0 0 0 0 5.9091 -0.6261 2.7694 C 0 0 0 0 0 0 5.2867 0.5816 2.3566 O 0 0 0 0 0 0 4.2395 1.0677 3.1081 C 0 0 0 0 0 0 3.6792 2.2942 2.6999 C 0 0 0 0 0 0 2.6017 2.8655 3.4029 C 0 0 0 0 0 0 2.0576 2.2038 4.5221 C 0 0 0 0 0 0 2.6253 0.9874 4.9518 C 0 0 0 0 0 0 3.7046 0.4183 4.2485 C 0 0 0 0 0 0 0.9871 2.7585 5.2137 N 0 0 0 0 0 0 -0.2204 2.5036 4.8811 C 0 0 0 0 0 0 -0.7854 1.6505 3.8066 C 0 0 0 0 0 0 -0.1911 0.8468 2.8099 C 0 0 0 0 0 0 -1.0259 0.1384 1.9121 C 0 0 0 0 0 0 -2.4374 0.2370 2.0174 C 0 0 0 0 0 0 -3.0251 1.0417 3.0170 C 0 0 0 0 0 0 -2.1703 1.7329 3.8925 C 0 0 0 0 0 0 -2.5215 2.5783 4.9477 N 0 0 0 0 0 0 -1.4454 3.0685 5.5763 C 0 0 0 0 0 0 -1.4571 3.8334 6.5386 O 0 0 0 0 0 0 -3.6344 -0.7724 0.7401 Br 0 0 0 0 0 0 -0.4036 -0.7282 0.8342 C 0 0 0 0 0 0 7.5593 -1.8586 2.0749 H 0 0 0 0 0 0 6.6737 -1.0520 0.7807 H 0 0 0 0 0 0 7.7859 -0.1329 1.7932 H 0 0 0 0 0 0 6.3067 -0.5239 3.7804 H 0 0 0 0 0 0 5.1898 -1.4465 2.7644 H 0 0 0 0 0 0 4.0861 2.8042 1.8392 H 0 0 0 0 0 0 2.1917 3.8106 3.0777 H 0 0 0 0 0 0 2.2307 0.4851 5.8231 H 0 0 0 0 0 0 4.1051 -0.5166 4.6078 H 0 0 0 0 0 0 0.8814 0.7660 2.7235 H 0 0 0 0 0 0 -4.0997 1.1159 3.0966 H 0 0 0 0 0 0 -3.4704 2.7949 5.2081 H 0 0 0 0 0 0 -0.7216 -1.7647 0.9505 H 0 0 0 0 0 0 0.6858 -0.7017 0.8758 H 0 0 0 0 0 0 -0.7123 -0.3844 -0.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03969801 > 37.8625 > 9.01342e-05 > 1 > ZINC03969801-1342 $$$$ ZINC03969979 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.8866 0.1765 -2.5744 C 0 0 0 0 0 0 -1.7299 -1.0378 -1.6383 C 0 0 0 0 0 0 -1.2271 -0.7193 -0.2064 C 0 0 0 0 0 0 -1.1537 -1.9954 0.6741 C 0 0 0 0 0 0 -2.4989 -2.6876 0.9670 C 0 0 0 0 0 0 0.1684 -0.0439 -0.2504 C 0 0 0 0 0 0 1.1849 -0.7177 -0.4164 O 0 0 0 0 0 0 0.1964 1.2852 -0.0868 N 0 0 0 0 0 0 1.3219 2.0501 -0.1100 N 0 0 0 0 0 0 1.2226 3.3242 0.0695 C 0 0 0 0 0 0 2.3197 4.2770 0.0529 C 0 0 0 0 0 0 3.6987 4.0933 -0.1484 C 0 0 0 0 0 0 4.5268 5.2371 -0.1066 C 0 0 0 0 0 0 3.9764 6.5217 0.1307 C 0 0 0 0 0 0 2.5868 6.6900 0.3312 C 0 0 0 0 0 0 1.7831 5.5382 0.2853 C 0 0 0 0 0 0 0.3965 5.4275 0.4501 N 0 0 0 0 0 0 0.0060 4.1504 0.3381 C 0 0 0 0 0 0 -1.1463 3.7333 0.4469 O 0 0 0 0 0 0 6.5155 5.0417 -0.3875 Br 0 0 0 0 0 0 -2.1687 0.1532 0.4041 O 0 0 0 0 0 0 -2.2991 -0.1303 -3.5354 H 0 0 0 0 0 0 -2.5634 0.9183 -2.1487 H 0 0 0 0 0 0 -0.9325 0.6654 -2.7715 H 0 0 0 0 0 0 -1.0529 -1.7557 -2.1041 H 0 0 0 0 0 0 -2.6974 -1.5349 -1.5834 H 0 0 0 0 0 0 -0.4900 -2.7197 0.1981 H 0 0 0 0 0 0 -0.6769 -1.7545 1.6258 H 0 0 0 0 0 0 -2.3524 -3.5442 1.6250 H 0 0 0 0 0 0 -3.2035 -2.0162 1.4581 H 0 0 0 0 0 0 -2.9699 -3.0586 0.0576 H 0 0 0 0 0 0 -0.6892 1.7755 0.0335 H 0 0 0 0 0 0 4.1101 3.1105 -0.3292 H 0 0 0 0 0 0 4.6315 7.3805 0.1576 H 0 0 0 0 0 0 2.1657 7.6686 0.5122 H 0 0 0 0 0 0 -0.2202 6.2046 0.6333 H 0 0 0 0 0 0 -1.9425 0.2307 1.3188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 21 37 1 0 0 0 M END > ZINC03969979 > 32.8886 > 8.86108e-05 > 1 > ZINC03969979-1343 $$$$ ZINC03970157 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2369 3.1950 -3.1686 C 0 0 0 0 0 0 0.3772 2.5584 -2.0733 C 0 0 0 0 0 0 -0.1049 1.3183 -1.5975 C 0 0 0 0 0 0 -1.2099 0.7291 -2.2502 C 0 0 0 0 0 0 -1.8225 1.3647 -3.3469 C 0 0 0 0 0 0 -1.3491 2.6163 -3.8097 C 0 0 0 0 0 0 -1.8982 3.2956 -4.9026 N 0 0 0 0 0 0 -3.1620 3.2895 -5.0988 C 0 0 0 0 0 0 -3.8494 3.9478 -6.2420 C 0 0 0 0 0 0 -3.0830 4.6911 -7.1676 C 0 0 0 0 0 0 -3.6916 5.3338 -8.2567 C 0 0 0 0 0 0 -5.0780 5.2387 -8.4416 C 0 0 0 0 0 0 -5.8703 4.4983 -7.5444 C 0 0 0 0 0 0 -5.2573 3.8534 -6.4343 C 0 0 0 0 0 0 -7.3181 4.4382 -7.8073 N 0 3 0 0 0 0 -7.7687 3.4343 -8.3560 O 0 0 0 0 0 0 -7.9686 5.4657 -7.6191 O 0 5 0 0 0 0 -2.7341 6.2418 -9.3707 Cl 0 0 0 0 0 0 0.4723 0.7015 -0.5381 N 0 0 0 0 0 0 1.8758 0.8523 -0.1551 C 0 0 0 0 0 0 1.9976 1.5711 1.2017 C 0 0 0 0 0 0 1.2707 0.8478 2.1919 O 0 0 0 0 0 0 -0.1143 0.7564 1.8630 C 0 0 0 0 0 0 -0.2977 0.0343 0.5124 C 0 0 0 0 0 0 0.1418 4.1446 -3.5160 H 0 0 0 0 0 0 1.2086 3.0515 -1.5960 H 0 0 0 0 0 0 -1.5919 -0.2283 -1.9319 H 0 0 0 0 0 0 -2.6561 0.8770 -3.8321 H 0 0 0 0 0 0 -3.8215 2.7794 -4.3913 H 0 0 0 0 0 0 -2.0143 4.7738 -7.0401 H 0 0 0 0 0 0 -5.5491 5.7312 -9.2775 H 0 0 0 0 0 0 2.3208 -0.1407 -0.0799 H 0 0 0 0 0 0 2.4482 1.3760 -0.9206 H 0 0 0 0 0 0 1.6268 2.5953 1.1333 H 0 0 0 0 0 0 3.0435 1.6300 1.5029 H 0 0 0 0 0 0 -0.5553 1.7541 1.8271 H 0 0 0 0 0 0 -0.6310 0.2107 2.6525 H 0 0 0 0 0 0 -1.3605 0.0040 0.2715 H 0 0 0 0 0 0 0.0350 -1.0011 0.5939 H 0 0 0 0 0 0 -6.0260 3.1493 -5.5454 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 19 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 19 24 1 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 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 3 15 1 17 -1 40 -1 M END > ZINC03970157 > 56.4873 > 0.000105952 > 1 > ZINC03970157-1344 $$$$ ZINC03970808 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.4582 4.8831 1.6873 C 0 0 0 0 0 0 5.3955 3.7630 2.7139 C 0 0 0 0 0 0 6.5105 3.5291 3.5448 C 0 0 0 0 0 0 6.4896 2.4787 4.4809 C 0 0 0 0 0 0 5.3594 1.6495 4.5806 C 0 0 0 0 0 0 4.2376 1.8703 3.7560 C 0 0 0 0 0 0 4.2398 2.9497 2.8366 C 0 0 0 0 0 0 3.1282 3.1772 2.0198 N 0 0 0 0 0 0 2.1977 3.9925 2.4070 C 0 0 0 0 0 0 2.2543 4.7131 3.7500 C 0 0 0 0 0 0 1.0515 4.2726 1.6560 N 0 0 0 0 0 0 0.9126 3.9779 -0.0304 S 0 0 0 0 0 0 2.0185 4.6813 -0.6977 O 0 0 0 0 0 0 -0.4812 4.2847 -0.3827 O 0 0 0 0 0 0 1.1632 2.2064 -0.1727 C 0 0 0 0 0 0 0.2137 1.3314 0.3906 C 0 0 0 0 0 0 0.4175 -0.0616 0.3140 C 0 0 0 0 0 0 1.5674 -0.5715 -0.3225 C 0 0 0 0 0 0 2.5129 0.3079 -0.8879 C 0 0 0 0 0 0 2.3112 1.7014 -0.8157 C 0 0 0 0 0 0 1.8178 -2.2749 -0.4067 Cl 0 0 0 0 0 0 3.0451 0.9337 3.8609 C 0 0 0 0 0 0 7.5646 2.2498 5.2873 O 0 0 0 0 0 0 4.8145 5.7106 1.9840 H 0 0 0 0 0 0 6.4724 5.2654 1.5732 H 0 0 0 0 0 0 5.1271 4.5264 0.7110 H 0 0 0 0 0 0 7.3842 4.1568 3.4543 H 0 0 0 0 0 0 5.3636 0.8354 5.2906 H 0 0 0 0 0 0 2.3157 3.9945 4.5676 H 0 0 0 0 0 0 3.1289 5.3619 3.7989 H 0 0 0 0 0 0 1.3705 5.3293 3.9141 H 0 0 0 0 0 0 0.5034 5.0685 1.9671 H 0 0 0 0 0 0 -0.6606 1.7368 0.8783 H 0 0 0 0 0 0 -0.3044 -0.7405 0.7440 H 0 0 0 0 0 0 3.3956 -0.0867 -1.3698 H 0 0 0 0 0 0 3.0380 2.3846 -1.2309 H 0 0 0 0 0 0 2.7704 0.5573 2.8748 H 0 0 0 0 0 0 3.2671 0.0751 4.4948 H 0 0 0 0 0 0 2.1864 1.4546 4.2831 H 0 0 0 0 0 0 8.2882 2.8339 5.1247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 22 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 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03970808 > -23.8682 > 0.000117714 > 1 > ZINC03970808-1345 $$$$ ZINC03971922 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6555 4.3408 5.1939 C 0 0 0 0 0 0 -1.3857 4.1759 4.5783 O 0 0 0 0 0 0 -1.2714 3.3588 3.4732 C 0 0 0 0 0 0 -2.4055 2.7517 2.8577 C 0 0 0 0 0 0 -2.2702 1.8856 1.7525 C 0 0 0 0 0 0 -0.9768 1.6303 1.2703 C 0 0 0 0 0 0 0.1291 2.2133 1.8523 C 0 0 0 0 0 0 0.0305 3.0984 2.9461 C 0 0 0 0 0 0 1.2032 3.6158 3.4525 O 0 0 0 0 0 0 1.1970 4.9400 3.9676 C 0 0 0 0 0 0 1.3055 1.7405 1.1173 C 0 0 0 0 0 0 2.4814 2.0357 1.2975 O 0 0 0 0 0 0 0.8627 0.9055 0.1272 O 0 0 0 0 0 0 -0.5364 0.7575 0.1396 C 0 0 2 0 0 0 -0.7897 -0.2871 0.3298 H 0 0 0 0 0 0 -1.1610 1.1720 -1.1059 N 0 0 0 0 0 0 -1.0027 0.5273 -2.2832 C 0 0 0 0 0 0 -0.2449 -0.6610 -2.4404 C 0 0 0 0 0 0 -0.1258 -1.2565 -3.7158 C 0 0 0 0 0 0 -0.7678 -0.6628 -4.8176 C 0 0 0 0 0 0 -1.5116 0.5147 -4.6185 C 0 0 0 0 0 0 -0.6250 -1.4845 -6.6528 Br 0 0 0 0 0 0 -2.5450 4.9682 6.0784 H 0 0 0 0 0 0 -3.3615 4.8372 4.5270 H 0 0 0 0 0 0 -3.0705 3.3860 5.5196 H 0 0 0 0 0 0 -3.4031 2.9282 3.2307 H 0 0 0 0 0 0 -3.1438 1.4235 1.3146 H 0 0 0 0 0 0 0.5255 5.5975 3.4133 H 0 0 0 0 0 0 0.9234 4.9492 5.0229 H 0 0 0 0 0 0 2.2012 5.3567 3.8913 H 0 0 0 0 0 0 -1.4956 2.1253 -1.1079 H 0 0 0 0 0 0 0.2701 -1.1290 -1.6124 H 0 0 0 0 0 0 0.4534 -2.1583 -3.8571 H 0 0 0 0 0 0 -2.0308 1.0240 -5.4223 H 0 0 0 0 0 0 -1.6002 1.0592 -3.3783 N 0 3 0 0 0 0 -2.1594 1.9129 -3.3020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 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 17 35 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 21 35 2 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03971922 > 14_S_13_16_6_15 > 52.9727 > 9.04091e-05 > 1 > 14_S_13_16_6_15 > 14_S_13_16_6_15 > ZINC03971922-1346 $$$$ ZINC03972036 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6495 -8.2383 1.1842 C 0 0 0 0 0 0 2.5476 -6.8136 0.6673 C 0 0 0 0 0 0 1.2819 -6.2782 0.3521 C 0 0 0 0 0 0 1.1723 -4.9659 -0.1389 C 0 0 0 0 0 0 2.3237 -4.1800 -0.3108 C 0 0 0 0 0 0 3.5995 -4.6857 0.0279 C 0 0 0 0 0 0 3.7065 -6.0197 0.5010 C 0 0 0 0 0 0 4.9257 -6.5535 0.8114 O 0 0 0 0 0 0 4.8073 -3.8472 -0.1503 C 0 0 0 0 0 0 4.9373 -2.6062 0.1814 N 0 0 0 0 0 0 3.9661 -1.9869 0.9018 N 0 0 0 0 0 0 3.9532 -0.6821 1.2098 C 0 0 0 0 0 0 4.8536 0.1043 0.9214 O 0 0 0 0 0 0 2.7671 -0.2393 2.0167 C 0 0 0 0 0 0 1.4796 -0.7801 1.7850 C 0 0 0 0 0 0 0.3785 -0.3468 2.5489 C 0 0 0 0 0 0 0.5463 0.6335 3.5444 C 0 0 0 0 0 0 1.8265 1.2092 3.7548 C 0 0 0 0 0 0 2.9256 0.7649 2.9960 C 0 0 0 0 0 0 2.0213 2.1937 4.6961 O 0 0 0 0 0 0 0.8259 2.8234 5.1420 C 0 0 0 0 0 0 -0.2260 1.7512 5.4662 C 0 0 0 0 0 0 -0.5459 1.0242 4.2849 O 0 0 0 0 0 0 -0.6394 -4.2008 -0.5900 Br 0 0 0 0 0 0 3.2636 -8.8439 0.5168 H 0 0 0 0 0 0 3.0938 -8.2528 2.1800 H 0 0 0 0 0 0 1.6679 -8.7089 1.2510 H 0 0 0 0 0 0 0.3860 -6.8691 0.4771 H 0 0 0 0 0 0 2.2194 -3.1847 -0.7178 H 0 0 0 0 0 0 4.8830 -7.4411 1.1316 H 0 0 0 0 0 0 5.6717 -4.3364 -0.6012 H 0 0 0 0 0 0 3.2201 -2.5730 1.2392 H 0 0 0 0 0 0 1.3182 -1.5201 1.0150 H 0 0 0 0 0 0 -0.6015 -0.7662 2.3736 H 0 0 0 0 0 0 3.8993 1.2044 3.1624 H 0 0 0 0 0 0 1.0492 3.4180 6.0279 H 0 0 0 0 0 0 0.4594 3.5085 4.3761 H 0 0 0 0 0 0 0.1407 1.0682 6.2337 H 0 0 0 0 0 0 -1.1341 2.2142 5.8524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03972036 > 22.2282 > 0.000102465 > 1 > ZINC03972036-1347 $$$$ ZINC03972077 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 5.9945 2.6626 0.5213 C 0 0 0 0 0 0 4.9882 3.7143 0.0869 C 0 0 0 0 0 0 5.4003 5.0682 0.0239 C 0 0 0 0 0 0 4.4599 6.0298 -0.3727 C 0 0 0 0 0 0 3.1676 5.6829 -0.6981 C 0 0 0 0 0 0 2.7297 4.3516 -0.6466 C 0 0 0 0 0 0 3.6490 3.3506 -0.2423 C 0 0 0 0 0 0 3.2350 1.9354 -0.2012 C 0 0 0 0 0 0 2.1573 1.3717 0.3876 C 0 0 0 0 0 0 1.1747 2.0222 1.2519 C 0 0 0 0 0 0 1.1620 3.1927 1.6188 O 0 0 0 0 0 0 0.2323 1.1726 1.6585 N 0 0 0 0 0 0 0.2900 -0.1415 1.2743 C 0 0 0 0 0 0 -0.6232 -0.9599 1.6806 N 0 0 0 0 0 0 -0.5385 -2.2824 1.2378 C 0 0 0 0 0 0 -0.2915 -3.3031 2.1803 C 0 0 0 0 0 0 -0.2208 -4.6497 1.7730 C 0 0 0 0 0 0 -0.4085 -4.9875 0.4190 C 0 0 0 0 0 0 -0.6730 -3.9771 -0.5255 C 0 0 0 0 0 0 -0.7443 -2.6310 -0.1204 C 0 0 0 0 0 0 -1.0035 -1.6713 -1.0413 F 0 0 0 0 0 0 1.7648 -0.3422 0.2511 S 0 0 0 0 0 0 2.4730 6.7943 -1.0515 O 0 0 0 0 0 0 3.3723 7.8649 -0.9214 C 0 0 0 0 0 0 4.6202 7.3705 -0.5074 O 0 0 0 0 0 0 6.2119 1.9808 -0.3010 H 0 0 0 0 0 0 6.9333 3.1169 0.8389 H 0 0 0 0 0 0 5.6046 2.0844 1.3595 H 0 0 0 0 0 0 6.4076 5.3665 0.2730 H 0 0 0 0 0 0 1.7112 4.1079 -0.9083 H 0 0 0 0 0 0 3.8537 1.2810 -0.7968 H 0 0 0 0 0 0 -0.5091 1.5019 2.2532 H 0 0 0 0 0 0 -0.1550 -3.0538 3.2229 H 0 0 0 0 0 0 -0.0271 -5.4239 2.5018 H 0 0 0 0 0 0 -0.3571 -6.0203 0.1057 H 0 0 0 0 0 0 -0.8263 -4.2297 -1.5640 H 0 0 0 0 0 0 2.9943 8.5692 -0.1793 H 0 0 0 0 0 0 3.4785 8.3725 -1.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 22 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03972077 > 8.71753 > 8.83705e-05 > 1 > ZINC03972077-1348 $$$$ ZINC03972820 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5152 -1.8353 0.5630 C 0 0 0 0 0 0 3.5155 -0.4865 0.1205 O 0 0 0 0 0 0 2.3062 0.1162 -0.1584 C 0 0 0 0 0 0 1.0548 -0.5449 -0.0115 C 0 0 0 0 0 0 -0.1182 0.1625 -0.3225 C 0 0 0 0 0 0 -0.0613 1.4691 -0.7645 C 0 0 0 0 0 0 1.1510 2.1563 -0.9229 C 0 0 0 0 0 0 2.3547 1.4649 -0.6124 C 0 0 0 0 0 0 3.6056 2.0355 -0.7281 O 0 0 0 0 0 0 3.7007 3.3784 -1.1778 C 0 0 0 0 0 0 -1.3646 1.9082 -1.0045 N 0 0 0 0 0 0 -2.2683 0.9495 -0.7552 C 0 0 0 0 0 0 -3.4724 1.0932 -0.9434 O 0 0 0 0 0 0 -1.5255 -0.2237 -0.2767 C 0 0 0 0 0 0 -2.0184 -1.4302 0.0851 C 0 0 0 0 0 0 -3.4162 -1.8860 0.2227 C 0 0 0 0 0 0 -4.4050 -1.0847 0.8364 C 0 0 0 0 0 0 -5.7307 -1.5414 0.9533 C 0 0 0 0 0 0 -6.0826 -2.8111 0.4616 C 0 0 0 0 0 0 -5.1062 -3.6251 -0.1418 C 0 0 0 0 0 0 -3.7778 -3.1675 -0.2577 C 0 0 0 0 0 0 -2.8415 -3.9742 -0.8394 O 0 0 0 0 0 0 -6.9237 -0.5508 1.7082 Cl 0 0 0 0 0 0 3.0795 -2.5004 -0.1838 H 0 0 0 0 0 0 4.5427 -2.1577 0.7307 H 0 0 0 0 0 0 2.9778 -1.9459 1.5058 H 0 0 0 0 0 0 0.9784 -1.5652 0.3288 H 0 0 0 0 0 0 1.1433 3.1766 -1.2724 H 0 0 0 0 0 0 3.2955 3.4918 -2.1842 H 0 0 0 0 0 0 3.1892 4.0633 -0.5003 H 0 0 0 0 0 0 4.7500 3.6715 -1.2111 H 0 0 0 0 0 0 -1.5972 2.8220 -1.3580 H 0 0 0 0 0 0 -1.2986 -2.1794 0.3770 H 0 0 0 0 0 0 -4.1532 -0.1101 1.2261 H 0 0 0 0 0 0 -7.1008 -3.1591 0.5526 H 0 0 0 0 0 0 -5.3891 -4.5998 -0.5099 H 0 0 0 0 0 0 -3.1969 -4.7725 -1.1969 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03972820 > 23.2867 > 8.05647e-05 > 1 > ZINC03972820-1349 $$$$ ZINC03972865 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5206 -1.8339 0.5647 C 0 0 0 0 0 0 3.5195 -0.4855 0.1209 O 0 0 0 0 0 0 2.3097 0.1157 -0.1586 C 0 0 0 0 0 0 1.0589 -0.5466 -0.0117 C 0 0 0 0 0 0 -0.1146 0.1594 -0.3235 C 0 0 0 0 0 0 -0.0591 1.4658 -0.7662 C 0 0 0 0 0 0 1.1526 2.1543 -0.9246 C 0 0 0 0 0 0 2.3569 1.4642 -0.6133 C 0 0 0 0 0 0 3.6073 2.0361 -0.7290 O 0 0 0 0 0 0 3.7011 3.3790 -1.1788 C 0 0 0 0 0 0 -1.3628 1.9036 -1.0068 N 0 0 0 0 0 0 -2.2654 0.9439 -0.7572 C 0 0 0 0 0 0 -3.4698 1.0855 -0.9459 O 0 0 0 0 0 0 -1.5216 -0.2281 -0.2778 C 0 0 0 0 0 0 -2.0140 -1.4346 0.0846 C 0 0 0 0 0 0 -3.4121 -1.8897 0.2214 C 0 0 0 0 0 0 -4.4000 -1.0881 0.8360 C 0 0 0 0 0 0 -5.7260 -1.5432 0.9510 C 0 0 0 0 0 0 -6.0798 -2.8113 0.4575 C 0 0 0 0 0 0 -5.1044 -3.6260 -0.1465 C 0 0 0 0 0 0 -3.7753 -3.1701 -0.2609 C 0 0 0 0 0 0 -2.8396 -3.9769 -0.8432 O 0 0 0 0 0 0 -7.1212 -0.3834 1.8367 Br 0 0 0 0 0 0 3.0859 -2.5002 -0.1817 H 0 0 0 0 0 0 4.5484 -2.1550 0.7330 H 0 0 0 0 0 0 2.9830 -1.9442 1.5074 H 0 0 0 0 0 0 0.9836 -1.5668 0.3292 H 0 0 0 0 0 0 1.1440 3.1744 -1.2746 H 0 0 0 0 0 0 3.2961 3.4919 -2.1853 H 0 0 0 0 0 0 3.1886 4.0635 -0.5016 H 0 0 0 0 0 0 4.7501 3.6732 -1.2117 H 0 0 0 0 0 0 -1.5961 2.8170 -1.3608 H 0 0 0 0 0 0 -1.2942 -2.1836 0.3771 H 0 0 0 0 0 0 -4.1493 -0.1142 1.2280 H 0 0 0 0 0 0 -7.0991 -3.1558 0.5485 H 0 0 0 0 0 0 -5.3885 -4.5999 -0.5162 H 0 0 0 0 0 0 -3.1945 -4.7747 -1.2025 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC03972865 > 22.979 > 4.56298e-05 > 1 > ZINC03972865-1350 $$$$ ZINC03974069 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.1140 -2.7618 -7.7318 C 0 0 0 0 0 0 1.1522 -2.9000 -6.7129 N 0 0 0 0 0 0 2.5009 -3.0708 -7.2481 C 0 0 0 0 0 0 0.8835 -2.8822 -5.3809 C 0 0 0 0 0 0 -0.3632 -2.4196 -4.8961 C 0 0 0 0 0 0 -0.6406 -2.3988 -3.5153 C 0 0 0 0 0 0 0.3216 -2.8389 -2.5836 C 0 0 0 0 0 0 1.5645 -3.3073 -3.0583 C 0 0 0 0 0 0 1.8419 -3.3269 -4.4391 C 0 0 0 0 0 0 0.0193 -2.7966 -1.1512 C 0 0 0 0 0 0 -1.1882 -3.1184 -0.6675 N 0 0 0 0 0 0 -1.1190 -2.9548 0.7001 N 0 0 0 0 0 0 0.1215 -2.5373 0.9430 C 0 0 0 0 0 0 0.8683 -2.4035 -0.1728 N 0 0 0 0 0 0 2.1922 -1.9725 -0.2897 N 0 0 0 0 0 0 2.5170 -0.7523 -0.1186 C 0 0 0 0 0 0 1.6695 0.4160 0.1107 C 0 0 0 0 0 0 1.9357 1.4699 0.9480 C 0 0 0 0 0 0 0.9223 2.4740 0.9297 C 0 0 0 0 0 0 -0.0978 2.1833 0.0624 C 0 0 0 0 0 0 0.1708 0.6699 -0.7575 S 0 0 0 0 0 0 0.7375 -2.1835 2.6096 S 0 0 0 0 0 0 -0.7610 -3.3614 -7.4770 H 0 0 0 0 0 0 -0.1962 -1.7201 -7.8215 H 0 0 0 0 0 0 0.4542 -3.0973 -8.7122 H 0 0 0 0 0 0 2.8063 -4.1160 -7.1855 H 0 0 0 0 0 0 2.5695 -2.7622 -8.2920 H 0 0 0 0 0 0 3.2188 -2.4676 -6.6907 H 0 0 0 0 0 0 -1.1255 -2.0639 -5.5717 H 0 0 0 0 0 0 -1.5984 -2.0398 -3.1670 H 0 0 0 0 0 0 2.3104 -3.6608 -2.3620 H 0 0 0 0 0 0 2.8016 -3.7026 -4.7583 H 0 0 0 0 0 0 3.5843 -0.5170 -0.1321 H 0 0 0 0 0 0 2.8112 1.5505 1.5763 H 0 0 0 0 0 0 0.9783 3.3620 1.5436 H 0 0 0 0 0 0 -0.9869 2.7606 -0.1509 H 0 0 0 0 0 0 -0.4006 -2.5351 3.2132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 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 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03974069 > 30.6676 > 5.35191e-05 > 1 > ZINC03974069-1351 $$$$ ZINC03974303 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.4484 0.1504 -3.9272 C 0 0 0 0 0 0 0.5997 0.6996 -2.9846 C 0 0 0 0 0 0 0.5658 2.0737 -2.5352 C 0 0 0 0 0 0 1.4876 2.5586 -1.6821 C 0 0 0 0 0 0 2.5618 1.7292 -1.1685 C 0 0 0 0 0 0 3.4502 2.1615 -0.3356 N 0 0 0 0 0 0 4.4339 1.3172 0.1679 C 0 0 0 0 0 0 4.5555 0.0227 -0.2481 C 0 0 0 0 0 0 3.6315 -0.4566 -1.3054 C 0 0 0 0 0 0 3.7895 -1.5149 -1.9212 O 0 0 0 0 0 0 2.6021 0.3862 -1.6394 N 0 0 0 0 0 0 1.6011 -0.0756 -2.5326 C 0 0 0 0 0 0 5.5703 -0.8628 0.4336 C 0 0 0 0 0 0 5.7372 -2.1294 0.5173 N 0 0 0 0 0 0 4.7557 -3.0790 0.2367 C 0 0 0 0 0 0 3.4990 -3.0603 0.8869 C 0 0 0 0 0 0 2.5353 -4.0450 0.5959 C 0 0 0 0 0 0 2.8263 -5.0633 -0.3312 C 0 0 0 0 0 0 4.0852 -5.1041 -0.9588 C 0 0 0 0 0 0 5.0497 -4.1198 -0.6680 C 0 0 0 0 0 0 1.6433 -6.2665 -0.6885 Cl 0 0 0 0 0 0 5.1912 1.9554 1.1521 N 0 0 0 0 0 0 5.0703 3.3366 1.5993 C 0 0 0 0 0 0 -1.2693 0.8553 -4.0618 H 0 0 0 0 0 0 -0.0087 -0.0524 -4.9043 H 0 0 0 0 0 0 -0.8624 -0.7805 -3.5381 H 0 0 0 0 0 0 -0.2154 2.7296 -2.8913 H 0 0 0 0 0 0 1.4047 3.5931 -1.3848 H 0 0 0 0 0 0 1.6736 -1.1148 -2.8256 H 0 0 0 0 0 0 6.2969 -0.2726 0.9948 H 0 0 0 0 0 0 3.2673 -2.2914 1.6085 H 0 0 0 0 0 0 1.5731 -4.0229 1.0847 H 0 0 0 0 0 0 4.3104 -5.8881 -1.6658 H 0 0 0 0 0 0 6.0125 -4.1533 -1.1560 H 0 0 0 0 0 0 5.9247 1.4366 1.6163 H 0 0 0 0 0 0 5.2173 4.0238 0.7651 H 0 0 0 0 0 0 4.0814 3.5173 2.0227 H 0 0 0 0 0 0 5.8159 3.5598 2.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 22 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 12 29 1 0 0 0 13 14 2 0 0 0 13 30 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 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 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03974303 > 57.1195 > 0.000108657 > 1 > ZINC03974303-1352 $$$$ ZINC03974418 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2981 -8.9888 -4.0844 C 0 0 0 0 0 0 -1.2904 -7.7770 -3.1692 C 0 0 0 0 0 0 -0.2918 -6.7955 -3.3288 C 0 0 0 0 0 0 -0.2773 -5.6634 -2.4971 C 0 0 0 0 0 0 -1.2559 -5.5110 -1.5013 C 0 0 0 0 0 0 -2.2535 -6.4936 -1.3017 C 0 0 0 0 0 0 -2.2712 -7.6246 -2.1608 C 0 0 0 0 0 0 -3.2288 -8.5917 -2.0272 O 0 0 0 0 0 0 -3.2877 -6.3249 -0.2393 C 0 0 0 0 0 0 -3.1709 -5.8732 0.9510 N 0 0 0 0 0 0 -1.9217 -5.5752 1.4964 C 0 0 0 0 0 0 -1.0101 -6.6013 1.8270 C 0 0 0 0 0 0 0.2445 -6.2825 2.3791 C 0 0 0 0 0 0 0.5977 -4.9379 2.6008 C 0 0 0 0 0 0 -0.3009 -3.9018 2.2705 C 0 0 0 0 0 0 -1.5734 -4.2313 1.7452 C 0 0 0 0 0 0 0.1076 -2.5646 2.5217 N 0 0 0 0 0 0 -0.2604 -1.4507 1.8669 C 0 0 0 0 0 0 -1.0189 -1.4268 0.9012 O 0 0 0 0 0 0 0.3484 -0.1493 2.3703 C 0 0 0 0 0 0 1.2331 -4.1692 -2.7439 I 0 0 0 0 0 0 -1.1887 -9.9058 -3.5044 H 0 0 0 0 0 0 -2.2313 -9.0366 -4.6465 H 0 0 0 0 0 0 -0.4786 -8.9495 -4.8027 H 0 0 0 0 0 0 0.4659 -6.8983 -4.0916 H 0 0 0 0 0 0 -1.2344 -4.6206 -0.8911 H 0 0 0 0 0 0 -3.1303 -9.2989 -2.6450 H 0 0 0 0 0 0 -4.2858 -6.6459 -0.5487 H 0 0 0 0 0 0 -1.2741 -7.6354 1.6578 H 0 0 0 0 0 0 0.9371 -7.0723 2.6293 H 0 0 0 0 0 0 1.5687 -4.7118 3.0163 H 0 0 0 0 0 0 -2.2910 -3.4586 1.5098 H 0 0 0 0 0 0 0.8111 -2.4451 3.2318 H 0 0 0 0 0 0 -0.0454 0.6958 1.8047 H 0 0 0 0 0 0 0.1083 0.0057 3.4221 H 0 0 0 0 0 0 1.4316 -0.1620 2.2511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03974418 > 10.4236 > 5.29365e-05 > 1 > ZINC03974418-1353 $$$$ ZINC03974811 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.1877 0.3103 -6.1905 C 0 0 0 0 0 0 0.3148 0.7688 -4.7505 C 0 0 0 0 0 0 -0.8400 0.9677 -3.9623 C 0 0 0 0 0 0 -0.6932 1.3929 -2.6273 C 0 0 0 0 0 0 1.6776 1.4191 -2.8358 C 0 0 0 0 0 0 1.5888 0.9955 -4.1792 C 0 0 0 0 0 0 2.8406 1.6447 -2.2111 N 0 0 0 0 0 0 -1.8644 1.6597 -1.6967 C 0 0 0 0 0 0 -1.8426 0.7558 -0.4413 C 0 0 0 0 0 0 -1.8030 1.5303 0.8091 N 0 0 0 0 0 0 -3.1089 1.7366 1.4460 C 0 0 0 0 0 0 -0.6376 2.0632 1.2603 C 0 0 0 0 0 0 0.3939 2.0661 0.5785 O 0 0 0 0 0 0 -0.6053 2.6941 2.6256 C 0 0 0 0 0 0 -1.0395 1.9857 3.7708 C 0 0 0 0 0 0 -0.9729 2.5830 5.0456 C 0 0 0 0 0 0 -0.4580 3.8851 5.1889 C 0 0 0 0 0 0 -0.0026 4.5877 4.0576 C 0 0 0 0 0 0 -0.0683 3.9915 2.7822 C 0 0 0 0 0 0 -0.3761 4.6144 6.7484 Cl 0 0 0 0 0 0 0.1930 -0.7790 -6.2438 H 0 0 0 0 0 0 -0.7422 0.6680 -6.6346 H 0 0 0 0 0 0 1.0109 0.6868 -6.7987 H 0 0 0 0 0 0 -1.8255 0.7992 -4.3784 H 0 0 0 0 0 0 2.4756 0.8379 -4.7774 H 0 0 0 0 0 0 2.8739 1.9160 -1.2375 H 0 0 0 0 0 0 3.7356 1.5150 -2.6602 H 0 0 0 0 0 0 -2.7981 1.5023 -2.2386 H 0 0 0 0 0 0 -1.8597 2.7175 -1.4273 H 0 0 0 0 0 0 -2.7174 0.1038 -0.4480 H 0 0 0 0 0 0 -0.9958 0.0665 -0.4664 H 0 0 0 0 0 0 -3.2993 0.9633 2.1907 H 0 0 0 0 0 0 -3.1805 2.7093 1.9359 H 0 0 0 0 0 0 -3.9197 1.7002 0.7174 H 0 0 0 0 0 0 -1.4194 0.9781 3.6820 H 0 0 0 0 0 0 -1.3100 2.0427 5.9187 H 0 0 0 0 0 0 0.4007 5.5835 4.1735 H 0 0 0 0 0 0 0.2929 4.5371 1.9221 H 0 0 0 0 0 0 0.5448 1.6025 -2.1341 N 0 3 0 0 0 0 0.5955 1.8921 -1.1415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 39 2 0 0 0 6 25 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 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03974811 > 31.9435 > 9.28689e-05 > 1 > ZINC03974811-1354 $$$$ ZINC03977591 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.4317 4.0153 2.9009 C 0 0 0 0 0 0 -1.7491 4.7367 2.7010 C 0 0 0 0 0 0 -2.6826 4.2487 1.7656 C 0 0 0 0 0 0 -3.9162 4.9074 1.5436 C 0 0 0 0 0 0 -4.2137 6.0598 2.3167 C 0 0 0 0 0 0 -3.2816 6.5455 3.2585 C 0 0 0 0 0 0 -2.0522 5.8900 3.4481 C 0 0 0 0 0 0 -3.7278 8.2935 4.4137 I 0 0 0 0 0 0 -5.3960 6.7332 2.1698 O 0 0 0 0 0 0 -4.9006 4.3827 0.5517 C 0 0 0 0 0 0 -4.7062 3.8357 -0.5878 N 0 0 0 0 0 0 -3.4420 3.7795 -1.1754 C 0 0 0 0 0 0 -2.8623 2.5236 -1.4416 C 0 0 0 0 0 0 -1.5813 2.4366 -2.0191 C 0 0 0 0 0 0 -0.8660 3.6117 -2.3501 C 0 0 0 0 0 0 -1.4667 4.8677 -2.1239 C 0 0 0 0 0 0 -2.7449 4.9524 -1.5406 C 0 0 0 0 0 0 0.4203 3.5954 -2.9524 N 0 0 0 0 0 0 1.3708 2.6493 -2.8695 C 0 0 0 0 0 0 1.2792 1.6214 -2.2038 O 0 0 0 0 0 0 2.6502 2.9214 -3.6487 C 0 0 0 0 0 0 -0.0685 3.6059 1.9571 H 0 0 0 0 0 0 0.3323 4.6894 3.2895 H 0 0 0 0 0 0 -0.5547 3.1924 3.6055 H 0 0 0 0 0 0 -2.4462 3.3511 1.2128 H 0 0 0 0 0 0 -1.3491 6.2746 4.1724 H 0 0 0 0 0 0 -5.4498 7.4840 2.7448 H 0 0 0 0 0 0 -5.9402 4.4927 0.8716 H 0 0 0 0 0 0 -3.3969 1.6186 -1.1924 H 0 0 0 0 0 0 -1.1673 1.4571 -2.2076 H 0 0 0 0 0 0 -0.9512 5.7798 -2.3851 H 0 0 0 0 0 0 -3.1884 5.9222 -1.3679 H 0 0 0 0 0 0 0.6734 4.4246 -3.4642 H 0 0 0 0 0 0 3.1468 3.8147 -3.2705 H 0 0 0 0 0 0 3.3394 2.0821 -3.5493 H 0 0 0 0 0 0 2.4331 3.0573 -4.7081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03977591 > 11.7499 > 9.73279e-05 > 1 > ZINC03977591-1355 $$$$ ZINC03977614 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.8940 11.1423 -0.4259 C 0 0 0 0 0 0 2.9763 10.1209 -0.4855 C 0 0 0 0 0 0 2.9882 8.7610 -0.6101 C 0 0 0 0 0 0 4.3582 8.3639 -0.6010 C 0 0 0 0 0 0 5.0840 9.5226 -0.4883 C 0 0 0 0 0 0 4.2476 10.5960 -0.4094 O 0 0 0 0 0 0 6.5426 9.8398 -0.4329 C 0 0 0 0 0 0 4.9679 7.0216 -0.7193 C 0 0 0 0 0 0 6.1013 6.8504 -1.1662 O 0 0 0 0 0 0 4.1963 6.0185 -0.2827 N 0 0 0 0 0 0 4.5165 4.7011 -0.3422 N 0 0 0 0 0 0 3.5881 3.8344 -0.1309 C 0 0 0 0 0 0 2.1782 4.1288 0.0166 C 0 0 0 0 0 0 1.3094 3.8163 1.0269 C 0 0 0 0 0 0 0.0323 4.2776 0.7445 N 0 0 0 0 0 0 0.1033 4.8366 -0.4588 C 0 0 0 0 0 0 1.4245 4.7555 -0.9719 N 0 0 0 0 0 0 1.7489 5.2463 -2.2079 C 0 0 0 0 0 0 0.7843 5.8578 -2.9750 C 0 0 0 0 0 0 -0.5417 5.9726 -2.4978 C 0 0 0 0 0 0 -0.8788 5.4698 -1.2627 C 0 0 0 0 0 0 1.6829 2.9993 2.4678 Cl 0 0 0 0 0 0 1.9942 11.8570 -1.2428 H 0 0 0 0 0 0 0.9114 10.6771 -0.5008 H 0 0 0 0 0 0 1.9374 11.6944 0.5130 H 0 0 0 0 0 0 2.1158 8.1317 -0.7041 H 0 0 0 0 0 0 7.0239 9.5981 -1.3807 H 0 0 0 0 0 0 6.7103 10.8971 -0.2278 H 0 0 0 0 0 0 7.0345 9.2613 0.3491 H 0 0 0 0 0 0 3.2917 6.2341 0.1033 H 0 0 0 0 0 0 3.8618 2.7802 -0.0686 H 0 0 0 0 0 0 2.7789 5.1331 -2.5344 H 0 0 0 0 0 0 1.0458 6.2513 -3.9551 H 0 0 0 0 0 0 -1.3018 6.4538 -3.1087 H 0 0 0 0 0 0 -1.8920 5.5408 -0.8820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03977614 > -0.501851 > 0.000101688 > 1 > ZINC03977614-1356 $$$$ ZINC03980719 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.6022 2.6728 -0.1012 C 0 0 0 0 0 0 -1.0289 3.9688 -0.1935 O 0 0 0 0 0 0 0.3442 4.0773 -0.1558 C 0 0 0 0 0 0 1.2255 2.9773 -0.0229 C 0 0 0 0 0 0 2.6163 3.1829 0.0060 C 0 0 0 0 0 0 3.1434 4.4883 -0.1015 C 0 0 0 0 0 0 2.2797 5.6009 -0.2292 C 0 0 0 0 0 0 0.8810 5.3765 -0.2564 C 0 0 0 0 0 0 2.8657 6.8481 -0.3225 O 0 0 0 0 0 0 2.0167 7.9769 -0.4634 C 0 0 0 0 0 0 4.5587 4.6987 -0.0636 N 0 0 0 0 0 0 5.1051 4.9065 1.1738 C 0 0 0 0 0 0 4.3968 4.8540 2.1838 O 0 0 0 0 0 0 6.5532 5.1856 1.2427 C 0 0 0 0 0 0 7.2512 5.3127 2.4012 C 0 0 0 0 0 0 6.9058 5.1101 3.7755 C 0 0 0 0 0 0 7.0775 5.9992 4.8042 C 0 0 0 0 0 0 6.6738 5.4709 6.0660 C 0 0 0 0 0 0 6.2196 4.1803 5.9812 C 0 0 0 0 0 0 6.2816 3.5812 4.3462 S 0 0 0 0 0 0 7.2541 5.3626 -0.0301 C 0 0 0 0 0 0 8.4374 5.6853 -0.1376 O 0 0 0 0 0 0 6.5552 5.1206 -1.1405 N 0 0 0 0 0 0 5.2566 4.7662 -1.2480 C 0 0 0 0 0 0 4.6836 4.4552 -2.7885 S 0 0 0 0 0 0 -1.3505 2.1921 0.8451 H 0 0 0 0 0 0 -2.6879 2.7557 -0.1496 H 0 0 0 0 0 0 -1.2834 2.0360 -0.9275 H 0 0 0 0 0 0 0.8610 1.9652 0.0599 H 0 0 0 0 0 0 3.2775 2.3357 0.1104 H 0 0 0 0 0 0 0.1842 6.1937 -0.3545 H 0 0 0 0 0 0 1.4210 7.9161 -1.3752 H 0 0 0 0 0 0 1.3543 8.0871 0.3962 H 0 0 0 0 0 0 2.6254 8.8787 -0.5277 H 0 0 0 0 0 0 8.3049 5.5341 2.3015 H 0 0 0 0 0 0 7.4678 7.0009 4.6972 H 0 0 0 0 0 0 6.7322 6.0482 6.9776 H 0 0 0 0 0 0 5.8521 3.5433 6.7726 H 0 0 0 0 0 0 7.0609 5.2086 -2.0079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 24 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 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 M END > ZINC03980719 > -4.47725 > 6.74847e-05 > 1 > ZINC03980719-1357 $$$$ ZINC03982989 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.5851 -1.0222 2.4674 C 0 0 0 0 0 0 2.1520 0.3144 1.8813 C 0 0 0 0 0 0 2.8895 1.2892 1.9993 O 0 0 0 0 0 0 0.9688 0.3181 1.2490 N 0 0 0 0 0 0 0.2844 1.3776 0.5972 C 0 0 0 0 0 0 0.5773 2.7461 0.7996 C 0 0 0 0 0 0 -0.1612 3.7404 0.1315 C 0 0 0 0 0 0 -1.2195 3.3851 -0.7382 C 0 0 0 0 0 0 -1.5150 2.0210 -0.9233 C 0 0 0 0 0 0 -0.7626 1.0109 -0.2801 C 0 0 0 0 0 0 -1.0551 -0.3473 -0.4796 N 0 0 0 0 0 0 -1.0074 -0.8874 -1.6382 C 0 0 0 0 0 0 -0.5046 -0.3369 -2.9304 C 0 0 0 0 0 0 0.6395 0.4956 -2.9687 C 0 0 0 0 0 0 1.1160 1.0163 -4.1839 C 0 0 0 0 0 0 0.4657 0.6989 -5.3880 C 0 0 0 0 0 0 -0.6588 -0.1457 -5.3745 C 0 0 0 0 0 0 -1.1418 -0.6671 -4.1560 C 0 0 0 0 0 0 -2.2356 -1.4863 -4.1874 O 0 0 0 0 0 0 2.7390 2.2154 -4.2009 Br 0 0 0 0 0 0 -1.9957 4.2910 -1.4274 O 0 0 0 0 0 0 -1.7036 5.6726 -1.2768 C 0 0 0 0 0 0 1.8509 -1.3793 3.1895 H 0 0 0 0 0 0 2.6979 -1.7666 1.6796 H 0 0 0 0 0 0 3.5428 -0.9199 2.9787 H 0 0 0 0 0 0 0.4935 -0.5679 1.1610 H 0 0 0 0 0 0 1.3622 3.0597 1.4707 H 0 0 0 0 0 0 0.1023 4.7707 0.3135 H 0 0 0 0 0 0 -2.3299 1.7519 -1.5789 H 0 0 0 0 0 0 -1.3837 -1.9107 -1.7190 H 0 0 0 0 0 0 1.1683 0.7452 -2.0609 H 0 0 0 0 0 0 0.8363 1.1011 -6.3194 H 0 0 0 0 0 0 -1.1432 -0.3862 -6.3094 H 0 0 0 0 0 0 -2.6144 -1.5997 -5.0464 H 0 0 0 0 0 0 -2.3915 6.2546 -1.8899 H 0 0 0 0 0 0 -1.8296 5.9961 -0.2427 H 0 0 0 0 0 0 -0.6904 5.9044 -1.6080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 28 1 0 0 0 8 9 2 0 0 0 8 21 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 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 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03982989 > -1.80845 > 0.000145441 > 1 > ZINC03982989-1358 $$$$ ZINC03983281 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.8452 -4.0497 0.4379 C 0 0 0 0 0 0 -6.7834 -2.9953 0.5813 O 0 0 0 0 0 0 -6.3345 -1.6949 0.4692 C 0 0 0 0 0 0 -4.9800 -1.3416 0.2517 C 0 0 0 0 0 0 -4.5872 0.0094 0.1491 C 0 0 0 0 0 0 -5.5633 1.0210 0.2733 C 0 0 0 0 0 0 -6.9243 0.6929 0.4748 C 0 0 0 0 0 0 -7.2902 -0.6623 0.5778 C 0 0 0 0 0 0 -8.6068 -0.9475 0.7837 O 0 0 0 0 0 0 -7.9406 1.6207 0.5872 O 0 0 0 0 0 0 -7.6399 2.9700 0.2599 C 0 0 0 0 0 0 -3.1605 0.3092 -0.0740 C 0 0 0 0 0 0 -2.5749 1.2286 -0.8758 C 0 0 0 0 0 0 -1.1436 1.4987 -0.9818 C 0 0 0 0 0 0 -0.0342 0.9439 -0.3171 C 0 0 0 0 0 0 1.2502 1.4301 -0.6514 C 0 0 0 0 0 0 1.4084 2.4448 -1.6277 C 0 0 0 0 0 0 0.2851 2.9920 -2.2885 C 0 0 0 0 0 0 -0.9781 2.4891 -1.9349 C 0 0 0 0 0 0 -2.2356 2.8388 -2.4255 N 0 0 0 0 0 0 -3.2140 2.1233 -1.8515 C 0 0 0 0 0 0 -4.3972 2.2395 -2.1548 O 0 0 0 0 0 0 2.8762 0.6704 0.2719 Br 0 0 0 0 0 0 -5.3723 -4.0316 -0.5449 H 0 0 0 0 0 0 -5.0779 -4.0083 1.2118 H 0 0 0 0 0 0 -6.3617 -5.0043 0.5371 H 0 0 0 0 0 0 -4.2198 -2.1007 0.1566 H 0 0 0 0 0 0 -5.2499 2.0509 0.2165 H 0 0 0 0 0 0 -9.0800 -0.1287 0.8128 H 0 0 0 0 0 0 -7.2153 3.0548 -0.7420 H 0 0 0 0 0 0 -8.5566 3.5591 0.2800 H 0 0 0 0 0 0 -6.9505 3.4095 0.9818 H 0 0 0 0 0 0 -2.4993 -0.2635 0.5585 H 0 0 0 0 0 0 -0.1505 0.1708 0.4274 H 0 0 0 0 0 0 2.4002 2.8001 -1.8668 H 0 0 0 0 0 0 0.4001 3.7643 -3.0352 H 0 0 0 0 0 0 -2.3895 3.5257 -3.1460 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 12 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 21 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 34 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC03983281 > 22.0789 > 9.69459e-05 > 1 > ZINC03983281-1359 $$$$ ZINC03987392 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1327 1.7558 -0.9239 C 0 0 0 0 0 0 -0.0967 0.3134 -0.4611 C 0 0 0 0 0 0 0.3232 0.1186 1.0033 C 0 0 0 0 0 0 0.6992 -0.5222 -1.2992 O 0 0 0 0 0 0 0.3130 -1.8240 -1.5786 C 0 0 0 0 0 0 -0.7526 -2.4639 -0.8959 C 0 0 0 0 0 0 -1.1315 -3.7775 -1.2088 C 0 0 0 0 0 0 -0.4470 -4.4776 -2.2116 C 0 0 0 0 0 0 0.6245 -3.8815 -2.9047 C 0 0 0 0 0 0 1.0133 -2.5534 -2.5868 C 0 0 0 0 0 0 2.1118 -2.0516 -3.3377 C 0 0 0 0 0 0 2.7216 -2.8074 -4.2667 N 0 0 0 0 0 0 2.2600 -4.0256 -4.4805 C 0 0 0 0 0 0 1.2498 -4.6008 -3.8491 N 0 0 0 0 0 0 2.6087 -0.8165 -3.1166 N 0 0 0 0 0 0 3.5622 0.0089 -3.5907 C 0 0 0 0 0 0 4.1993 0.8988 -2.6987 C 0 0 0 0 0 0 5.1866 1.7644 -3.2045 C 0 0 0 0 0 0 5.5024 1.7159 -4.5730 C 0 0 0 0 0 0 4.8174 0.8005 -5.3874 C 0 0 0 0 0 0 3.8625 -0.0263 -4.9061 N 0 0 0 0 0 0 5.1267 0.7462 -6.7287 O 0 0 0 0 0 0 4.4504 -0.2212 -7.5249 C 0 0 0 0 0 0 3.8037 0.9301 -1.0153 Cl 0 0 0 0 0 0 -2.1651 -4.3550 -0.5285 O 0 0 0 0 0 0 1.1763 2.0502 -0.8180 H 0 0 0 0 0 0 -0.1406 1.8755 -1.9726 H 0 0 0 0 0 0 -0.4695 2.4551 -0.3435 H 0 0 0 0 0 0 -1.1607 0.1116 -0.5878 H 0 0 0 0 0 0 -0.2566 0.7610 1.6663 H 0 0 0 0 0 0 0.1804 -0.9096 1.3340 H 0 0 0 0 0 0 1.3772 0.3616 1.1426 H 0 0 0 0 0 0 -1.3063 -1.9709 -0.1112 H 0 0 0 0 0 0 -0.7134 -5.4879 -2.4781 H 0 0 0 0 0 0 2.7620 -4.6112 -5.2365 H 0 0 0 0 0 0 2.2013 -0.4482 -2.2634 H 0 0 0 0 0 0 5.6967 2.4542 -2.5489 H 0 0 0 0 0 0 6.2571 2.3623 -4.9943 H 0 0 0 0 0 0 4.6383 -1.2341 -7.1650 H 0 0 0 0 0 0 3.3740 -0.0436 -7.5369 H 0 0 0 0 0 0 4.8087 -0.1614 -8.5520 H 0 0 0 0 0 0 -2.3698 -5.2405 -0.7874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 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 33 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 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 13 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 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 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03987392 > -98.8232 > 4.9326e-05 > 1 > ZINC03987392-1360 $$$$ ZINC03987440 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.4673 -0.7473 1.8629 C 0 0 0 0 0 0 0.3814 -0.2871 2.6331 C 0 0 0 0 0 0 0.5674 0.7308 3.5867 C 0 0 0 0 0 0 1.8501 1.3164 3.7479 C 0 0 0 0 0 0 2.9341 0.8455 2.9836 C 0 0 0 0 0 0 2.7578 -0.1954 2.0465 C 0 0 0 0 0 0 3.9286 -0.6661 1.2327 C 0 0 0 0 0 0 4.8272 0.1075 0.9068 O 0 0 0 0 0 0 3.9319 -1.9789 0.9593 N 0 0 0 0 0 0 4.8949 -2.6199 0.2461 N 0 0 0 0 0 0 4.7699 -3.8734 -0.0336 C 0 0 0 0 0 0 3.5792 -4.7124 0.2214 C 0 0 0 0 0 0 2.2904 -4.2410 -0.1436 C 0 0 0 0 0 0 1.1820 -5.0602 0.1132 C 0 0 0 0 0 0 1.3199 -6.3043 0.6875 C 0 0 0 0 0 0 2.5779 -6.8141 1.0400 C 0 0 0 0 0 0 3.7164 -6.0101 0.7992 C 0 0 0 0 0 0 5.2650 -6.6435 1.2402 Cl 0 0 0 0 0 0 0.0991 -6.8809 0.8211 O 0 0 0 0 0 0 -0.8231 -5.9556 0.3035 C 0 0 0 0 0 0 -0.1286 -4.8143 -0.1333 O 0 0 0 0 0 0 2.0621 2.3363 4.6469 O 0 0 0 0 0 0 0.8748 2.9796 5.0952 C 0 0 0 0 0 0 -0.1670 1.9181 5.4812 C 0 0 0 0 0 0 -0.5101 1.1471 4.3347 O 0 0 0 0 0 0 1.2923 -1.5176 1.1262 H 0 0 0 0 0 0 -0.6008 -0.7148 2.4957 H 0 0 0 0 0 0 3.9099 1.2928 3.1130 H 0 0 0 0 0 0 3.1832 -2.5500 1.3168 H 0 0 0 0 0 0 5.6240 -4.3677 -0.4985 H 0 0 0 0 0 0 2.1548 -3.2808 -0.6203 H 0 0 0 0 0 0 2.6723 -7.7941 1.4837 H 0 0 0 0 0 0 -1.5383 -5.6771 1.0788 H 0 0 0 0 0 0 -1.3591 -6.4024 -0.5351 H 0 0 0 0 0 0 1.1155 3.6068 5.9536 H 0 0 0 0 0 0 0.4900 3.6353 4.3127 H 0 0 0 0 0 0 0.2179 1.2646 6.2654 H 0 0 0 0 0 0 -1.0679 2.3933 5.8695 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 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 32 1 0 0 0 17 18 1 0 0 0 19 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 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03987440 > 37.9411 > 9.03331e-05 > 1 > ZINC03987440-1361 $$$$ ZINC03987876 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8736 -1.9059 0.0538 C 0 0 0 0 0 0 2.3854 -2.1908 0.0515 C 0 0 1 0 0 0 2.9003 -1.5241 0.7437 H 0 0 0 0 0 0 2.6876 -3.6101 0.5583 C 0 0 0 0 0 0 2.2695 -3.9857 1.6524 O 0 0 0 0 0 0 3.4367 -4.3661 -0.2543 N 0 0 0 0 0 0 3.8796 -5.6196 0.0031 N 0 0 0 0 0 0 4.7150 -6.1646 -0.8135 C 0 0 0 0 0 0 5.3793 -5.4945 -1.9463 C 0 0 0 0 0 0 5.7714 -6.0891 -3.1798 C 0 0 0 0 0 0 6.3544 -5.2306 -4.0014 N 0 0 0 0 0 0 6.3854 -4.0710 -3.3184 N 0 0 0 0 0 0 5.8151 -4.2008 -2.0710 C 0 0 0 0 0 0 6.9839 -2.9050 -3.9314 C 0 0 0 0 0 0 2.9063 -2.0618 -1.2778 O 0 0 0 0 0 0 3.3266 -0.8337 -1.7401 C 0 0 0 0 0 0 3.1264 0.3966 -1.0650 C 0 0 0 0 0 0 3.6085 1.5993 -1.6190 C 0 0 0 0 0 0 4.2943 1.5874 -2.8483 C 0 0 0 0 0 0 4.4912 0.3716 -3.5269 C 0 0 0 0 0 0 4.0038 -0.8280 -2.9764 C 0 0 0 0 0 0 5.4839 0.3421 -5.2842 Br 0 0 0 0 0 0 0.3422 -2.6121 -0.5849 H 0 0 0 0 0 0 0.4603 -1.9954 1.0593 H 0 0 0 0 0 0 0.6503 -0.9028 -0.3064 H 0 0 0 0 0 0 3.6937 -3.9755 -1.1492 H 0 0 0 0 0 0 4.9556 -7.2172 -0.6596 H 0 0 0 0 0 0 5.6387 -7.1105 -3.5070 H 0 0 0 0 0 0 5.7747 -3.3706 -1.3804 H 0 0 0 0 0 0 6.4630 -2.6690 -4.8600 H 0 0 0 0 0 0 6.9198 -2.0480 -3.2608 H 0 0 0 0 0 0 8.0325 -3.1043 -4.1542 H 0 0 0 0 0 0 2.6007 0.4502 -0.1236 H 0 0 0 0 0 0 3.4517 2.5337 -1.0993 H 0 0 0 0 0 0 4.6680 2.5074 -3.2742 H 0 0 0 0 0 0 4.1561 -1.7538 -3.5113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03987876 > 2_S_15_4_1_3 > 6.33154 > 8.7723e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03987876-1362 $$$$ ZINC03988006 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.9008 0.0890 -0.2027 C 0 0 0 0 0 0 -5.9602 0.3942 0.9722 C 0 0 0 0 0 0 -6.1325 -0.6015 2.1286 C 0 0 0 0 0 0 -4.5244 0.4645 0.5195 C 0 0 0 0 0 0 -3.6523 1.5925 0.5605 C 0 0 0 0 0 0 -2.4908 1.1034 0.0397 C 0 0 0 0 0 0 -2.6870 -0.2157 -0.2968 N 0 0 0 0 0 0 -3.9384 -0.6170 0.0055 N 0 0 0 0 0 0 -2.0230 -0.8213 -0.7618 H 0 0 0 0 0 0 -1.2376 1.8702 -0.1350 C 0 0 0 0 0 0 -1.2366 3.1007 -0.1475 O 0 0 0 0 0 0 -0.1265 1.1244 -0.2055 N 0 0 0 0 0 0 1.0992 1.5782 -0.5554 N 0 0 0 0 0 0 2.1384 0.8169 -0.4651 C 0 0 0 0 0 0 2.2364 -0.5760 0.0522 C 0 0 0 0 0 0 1.2747 -1.5868 -0.2285 C 0 0 0 0 0 0 1.4325 -2.8915 0.2765 C 0 0 0 0 0 0 2.5511 -3.2212 1.0594 C 0 0 0 0 0 0 3.5177 -2.2395 1.3337 C 0 0 0 0 0 0 3.3701 -0.9299 0.8352 C 0 0 0 0 0 0 4.6107 0.2132 1.2282 Cl 0 0 0 0 0 0 0.1791 -1.3380 -0.9881 F 0 0 0 0 0 0 -6.6773 -0.8837 -0.6423 H 0 0 0 0 0 0 -7.9432 0.0821 0.1149 H 0 0 0 0 0 0 -6.7955 0.8375 -0.9884 H 0 0 0 0 0 0 -6.2398 1.3764 1.3549 H 0 0 0 0 0 0 -5.4920 -0.3347 2.9694 H 0 0 0 0 0 0 -7.1621 -0.6202 2.4854 H 0 0 0 0 0 0 -5.8665 -1.6127 1.8187 H 0 0 0 0 0 0 -3.8389 2.5960 0.9138 H 0 0 0 0 0 0 -0.2090 0.1238 -0.1122 H 0 0 0 0 0 0 3.0805 1.2694 -0.7765 H 0 0 0 0 0 0 0.6890 -3.6443 0.0553 H 0 0 0 0 0 0 2.6697 -4.2243 1.4447 H 0 0 0 0 0 0 4.3823 -2.4892 1.9327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 30 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03988006 > 21.6443 > 7.97003e-05 > 1 > ZINC03988006-1363 $$$$ ZINC03991941 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0451 1.1943 -4.6955 C 0 0 0 0 0 0 0.0607 1.9547 -3.8263 C 0 0 0 0 0 0 -0.6435 1.2795 -2.8077 C 0 0 0 0 0 0 -1.5584 1.9762 -1.9945 C 0 0 0 0 0 0 -1.7863 3.3577 -2.1987 C 0 0 0 0 0 0 -1.0656 4.0316 -3.2074 C 0 0 0 0 0 0 -0.1511 3.3382 -4.0220 C 0 0 0 0 0 0 0.7000 4.1994 -5.2541 Cl 0 0 0 0 0 0 -2.7454 4.1254 -1.3367 C 0 0 0 0 0 0 -2.5412 5.3054 -1.0584 O 0 0 0 0 0 0 -3.8384 3.4437 -0.9640 N 0 0 0 0 0 0 -4.8385 3.9472 -0.1935 N 0 0 0 0 0 0 -5.8103 3.1905 0.1891 C 0 0 0 0 0 0 -5.9055 1.7252 -0.0013 C 0 0 0 0 0 0 -4.7935 0.9173 0.3591 C 0 0 0 0 0 0 -4.8965 -0.4723 0.2130 C 0 0 0 0 0 0 -6.0498 -1.0650 -0.2466 C 0 0 0 0 0 0 -7.1758 -0.3066 -0.5925 C 0 0 0 0 0 0 -7.1071 1.1048 -0.4755 C 0 0 0 0 0 0 -8.2982 1.8835 -0.8578 N 0 3 0 0 0 0 -9.3793 1.5052 -0.4217 O 0 0 0 0 0 0 -8.1546 2.8349 -1.6167 O 0 5 0 0 0 0 -5.8860 -2.4107 -0.2841 O 0 0 0 0 0 0 -4.5820 -2.6534 0.1798 C 0 0 0 0 0 0 -3.9693 -1.4248 0.4811 O 0 0 0 0 0 0 0.7530 1.2594 -5.7440 H 0 0 0 0 0 0 2.0451 1.6166 -4.5917 H 0 0 0 0 0 0 1.0928 0.1402 -4.4221 H 0 0 0 0 0 0 -0.4788 0.2248 -2.6400 H 0 0 0 0 0 0 -2.0676 1.4405 -1.2064 H 0 0 0 0 0 0 -1.2164 5.0915 -3.3593 H 0 0 0 0 0 0 -3.9512 2.4963 -1.2864 H 0 0 0 0 0 0 -6.6457 3.6740 0.6976 H 0 0 0 0 0 0 -3.8868 1.3500 0.7583 H 0 0 0 0 0 0 -8.0759 -0.7884 -0.9462 H 0 0 0 0 0 0 -4.6216 -3.2735 1.0766 H 0 0 0 0 0 0 -4.0088 -3.1726 -0.5897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 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 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03991941 > 27.9065 > 6.73515e-05 > 1 > ZINC03991941-1364 $$$$ ZINC03992155 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.3721 -1.3576 2.4298 C 0 0 0 0 0 0 -3.7592 -0.5717 3.6911 C 0 0 0 0 0 0 -5.0879 -1.0539 4.2914 C 0 0 0 0 0 0 -2.6538 -0.6005 4.7150 C 0 0 0 0 0 0 -1.9107 0.5038 5.2273 C 0 0 0 0 0 0 -1.0500 -0.0829 6.1076 C 0 0 0 0 0 0 -1.2953 -1.4360 6.1156 N 0 0 0 0 0 0 -2.2778 -1.7610 5.2518 N 0 0 0 0 0 0 -0.8650 -2.1232 6.7174 H 0 0 0 0 0 0 -0.0325 0.6311 6.9108 C 0 0 0 0 0 0 -0.1290 1.8387 7.1260 O 0 0 0 0 0 0 1.0126 -0.1109 7.3082 N 0 0 0 0 0 0 2.0404 0.3475 8.0699 N 0 0 0 0 0 0 3.0643 -0.4047 8.2959 C 0 0 0 0 0 0 3.3297 -1.7258 7.6861 C 0 0 0 0 0 0 3.2113 -1.9038 6.2864 C 0 0 0 0 0 0 3.4658 -3.1564 5.6961 C 0 0 0 0 0 0 3.8548 -4.2440 6.4989 C 0 0 0 0 0 0 3.9959 -4.0735 7.8890 C 0 0 0 0 0 0 3.7415 -2.8223 8.4857 C 0 0 0 0 0 0 3.9277 -2.6791 10.1999 Cl 0 0 0 0 0 0 -3.2043 -2.4104 2.6594 H 0 0 0 0 0 0 -2.4537 -0.9642 1.9936 H 0 0 0 0 0 0 -4.1532 -1.3003 1.6720 H 0 0 0 0 0 0 -3.9072 0.4650 3.3861 H 0 0 0 0 0 0 -5.3659 -0.4488 5.1547 H 0 0 0 0 0 0 -5.8976 -0.9912 3.5648 H 0 0 0 0 0 0 -5.0155 -2.0897 4.6247 H 0 0 0 0 0 0 -1.9885 1.5551 4.9911 H 0 0 0 0 0 0 1.0799 -1.0698 7.0107 H 0 0 0 0 0 0 3.8051 -0.0392 9.0083 H 0 0 0 0 0 0 2.9395 -1.0706 5.6526 H 0 0 0 0 0 0 3.3722 -3.2805 4.6259 H 0 0 0 0 0 0 4.0545 -5.2065 6.0489 H 0 0 0 0 0 0 4.3026 -4.9069 8.5046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 29 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 M END > ZINC03992155 > 22.4843 > 7.00025e-05 > 1 > ZINC03992155-1365 $$$$ ZINC03992736 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2561 -0.9577 0.4294 C 0 0 0 0 0 0 -0.0521 -0.2054 0.4135 O 0 0 0 0 0 0 -0.1172 1.1202 0.0445 C 0 0 0 0 0 0 -1.3084 1.7918 -0.3113 C 0 0 0 0 0 0 -1.2776 3.1532 -0.6638 C 0 0 0 0 0 0 -0.0576 3.8755 -0.6787 C 0 0 0 0 0 0 1.1447 3.2026 -0.3415 C 0 0 0 0 0 0 1.0910 1.8389 0.0303 C 0 0 0 0 0 0 2.4363 3.9489 -0.3316 C 0 0 0 0 0 0 3.6038 3.5901 -0.7077 N 0 0 0 0 0 0 3.7074 2.3296 -1.3632 N 0 0 0 0 0 0 4.7379 1.6061 -1.0476 C 0 0 0 0 0 0 5.9642 1.9993 -0.2351 C 0 0 0 0 0 0 6.4513 3.3247 -0.1050 C 0 0 0 0 0 0 7.5863 3.6062 0.6787 C 0 0 0 0 0 0 8.2744 2.5631 1.3217 C 0 0 0 0 0 0 7.8470 1.2341 1.1496 C 0 0 0 0 0 0 6.7112 0.9436 0.3581 C 0 0 0 0 0 0 6.3323 -0.4575 0.0579 C 0 0 0 0 0 0 5.4314 -0.7188 -0.8336 N 0 0 0 0 0 0 4.7715 0.2779 -1.4593 N 0 0 0 0 0 0 4.0456 0.0123 -2.1085 H 0 0 0 0 0 0 7.1207 -1.7984 0.8990 Cl 0 0 0 0 0 0 0.0168 5.2152 -1.0099 O 0 0 0 0 0 0 -1.1670 5.8853 -1.4186 C 0 0 0 0 0 0 -1.7126 -1.0005 -0.5604 H 0 0 0 0 0 0 -1.0367 -1.9806 0.7351 H 0 0 0 0 0 0 -1.9730 -0.5476 1.1419 H 0 0 0 0 0 0 -2.2621 1.2871 -0.3159 H 0 0 0 0 0 0 -2.2150 3.6220 -0.9185 H 0 0 0 0 0 0 1.9976 1.3273 0.3177 H 0 0 0 0 0 0 2.3433 4.9640 0.0631 H 0 0 0 0 0 0 5.9654 4.1462 -0.6078 H 0 0 0 0 0 0 7.9301 4.6257 0.7798 H 0 0 0 0 0 0 9.1474 2.7790 1.9209 H 0 0 0 0 0 0 8.4179 0.4412 1.6099 H 0 0 0 0 0 0 -1.9086 5.9087 -0.6191 H 0 0 0 0 0 0 -0.9253 6.9174 -1.6723 H 0 0 0 0 0 0 -1.6023 5.4226 -2.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03992736 > 49.2805 > 0.000167599 > 1 > ZINC03992736-1366 $$$$ ZINC03992737 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -9.6767 3.6646 3.9686 C 0 0 0 0 0 0 -8.5946 2.8083 3.6328 O 0 0 0 0 0 0 -7.8937 3.0684 2.4760 C 0 0 0 0 0 0 -8.1791 4.1322 1.5924 C 0 0 0 0 0 0 -7.4056 4.3168 0.4329 C 0 0 0 0 0 0 -6.3268 3.4497 0.1231 C 0 0 0 0 0 0 -6.0351 2.3745 1.0108 C 0 0 0 0 0 0 -6.8264 2.2064 2.1698 C 0 0 0 0 0 0 -4.9331 1.3954 0.8064 C 0 0 0 0 0 0 -4.0841 1.3972 -0.1366 N 0 0 0 0 0 0 -3.1532 0.3286 -0.0627 N 0 0 0 0 0 0 -2.1745 0.3787 -0.9148 C 0 0 0 0 0 0 -1.9934 1.3096 -2.1096 C 0 0 0 0 0 0 -3.0526 1.9501 -2.8035 C 0 0 0 0 0 0 -2.7964 2.8059 -3.8912 C 0 0 0 0 0 0 -1.4773 3.0150 -4.3273 C 0 0 0 0 0 0 -0.4185 2.3382 -3.6957 C 0 0 0 0 0 0 -0.6696 1.4714 -2.6063 C 0 0 0 0 0 0 0.4192 0.6520 -2.0240 C 0 0 0 0 0 0 0.1537 -0.2913 -1.1791 N 0 0 0 0 0 0 -1.1102 -0.5041 -0.7589 N 0 0 0 0 0 0 -1.2478 -1.2220 -0.0637 H 0 0 0 0 0 0 2.1014 0.9347 -2.4909 Cl 0 0 0 0 0 0 -5.5628 3.6109 -1.0161 O 0 0 0 0 0 0 -5.7321 4.7784 -1.8051 C 0 0 0 0 0 0 -9.3416 4.6926 4.1130 H 0 0 0 0 0 0 -10.4554 3.6411 3.2051 H 0 0 0 0 0 0 -10.1234 3.3295 4.9046 H 0 0 0 0 0 0 -8.9881 4.8215 1.7786 H 0 0 0 0 0 0 -7.6697 5.1401 -0.2116 H 0 0 0 0 0 0 -6.6160 1.3959 2.8526 H 0 0 0 0 0 0 -4.8812 0.6107 1.5684 H 0 0 0 0 0 0 -4.0810 1.7974 -2.5156 H 0 0 0 0 0 0 -3.6182 3.2971 -4.3919 H 0 0 0 0 0 0 -1.2805 3.6699 -5.1639 H 0 0 0 0 0 0 0.5833 2.4727 -4.0761 H 0 0 0 0 0 0 -4.9859 4.7824 -2.5995 H 0 0 0 0 0 0 -6.7149 4.8007 -2.2773 H 0 0 0 0 0 0 -5.5891 5.6851 -1.2158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03992737 > 47.3587 > 8.10585e-05 > 1 > ZINC03992737-1367 $$$$ ZINC03992791 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.3964 2.9571 -0.5357 C 0 0 0 0 0 0 0.9517 2.5466 -0.3397 C 0 0 0 0 0 0 0.5585 1.2124 -0.5700 C 0 0 0 0 0 0 -0.7858 0.8313 -0.3934 C 0 0 0 0 0 0 -1.7479 1.7849 0.0044 C 0 0 0 0 0 0 -1.3495 3.1179 0.2460 C 0 0 0 0 0 0 -0.0047 3.4979 0.0701 C 0 0 0 0 0 0 -3.1741 1.3690 0.1687 C 0 0 0 0 0 0 -3.5314 0.2646 0.7406 N 0 0 0 0 0 0 -4.8830 0.2839 0.6763 N 0 0 0 0 0 0 -5.4331 -0.4643 1.0746 H 0 0 0 0 0 0 -5.4074 1.3576 0.0673 C 0 0 0 0 0 0 -7.0214 1.6700 -0.1884 S 0 0 0 0 0 0 -4.3066 2.0489 -0.2864 N 0 0 0 0 0 0 -4.3079 3.2586 -0.9410 N 0 0 0 0 0 0 -3.8646 3.3741 -2.1502 C 0 0 0 0 0 0 -3.4125 2.2990 -3.0025 C 0 0 0 0 0 0 -4.0154 1.1004 -3.2895 C 0 0 0 0 0 0 -3.2298 0.2759 -4.1470 C 0 0 0 0 0 0 -2.0390 0.8547 -4.5054 C 0 0 0 0 0 0 -1.8680 2.4396 -3.7955 S 0 0 0 0 0 0 -0.9709 0.2890 -5.3786 C 0 0 0 0 0 0 2.5602 3.2762 -1.5652 H 0 0 0 0 0 0 2.6608 3.7824 0.1262 H 0 0 0 0 0 0 3.0700 2.1268 -0.3216 H 0 0 0 0 0 0 1.2843 0.4761 -0.8844 H 0 0 0 0 0 0 -1.0802 -0.1925 -0.5766 H 0 0 0 0 0 0 -2.0742 3.8544 0.5631 H 0 0 0 0 0 0 0.2878 4.5224 0.2511 H 0 0 0 0 0 0 -3.8327 4.3685 -2.5958 H 0 0 0 0 0 0 -4.9809 0.7905 -2.9143 H 0 0 0 0 0 0 -3.5634 -0.7016 -4.4647 H 0 0 0 0 0 0 -0.0150 0.2678 -4.8548 H 0 0 0 0 0 0 -1.2088 -0.7298 -5.6853 H 0 0 0 0 0 0 -0.8488 0.8916 -6.2789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03992791 > 46.898 > 0.000118229 > 1 > ZINC03992791-1368 $$$$ ZINC03992989 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.4568 0.1562 -3.9124 C 0 0 0 0 0 0 0.5963 0.7063 -2.9759 C 0 0 0 0 0 0 0.5595 2.0784 -2.5210 C 0 0 0 0 0 0 1.4818 2.5629 -1.6683 C 0 0 0 0 0 0 2.5601 1.7349 -1.1609 C 0 0 0 0 0 0 3.4504 2.1670 -0.3299 N 0 0 0 0 0 0 4.4369 1.3231 0.1690 C 0 0 0 0 0 0 4.5604 0.0302 -0.2514 C 0 0 0 0 0 0 3.6353 -0.4473 -1.3086 C 0 0 0 0 0 0 3.7947 -1.5036 -1.9279 O 0 0 0 0 0 0 2.6024 0.3935 -1.6363 N 0 0 0 0 0 0 1.5999 -0.0683 -2.5277 C 0 0 0 0 0 0 5.5781 -0.8558 0.4253 C 0 0 0 0 0 0 5.7487 -2.1225 0.5029 N 0 0 0 0 0 0 4.7707 -3.0775 0.2187 C 0 0 0 0 0 0 5.0860 -4.1370 -0.6570 C 0 0 0 0 0 0 4.1296 -5.1284 -0.9518 C 0 0 0 0 0 0 2.8528 -5.0741 -0.3602 C 0 0 0 0 0 0 2.5383 -4.0346 0.5352 C 0 0 0 0 0 0 3.4968 -3.0477 0.8349 C 0 0 0 0 0 0 0.9778 -3.9683 1.2677 Cl 0 0 0 0 0 0 5.1945 1.9595 1.1542 N 0 0 0 0 0 0 5.0676 3.3374 1.6100 C 0 0 0 0 0 0 -1.0603 0.9557 -4.3427 H 0 0 0 0 0 0 0.0085 -0.3938 -4.7312 H 0 0 0 0 0 0 -1.1206 -0.5232 -3.3768 H 0 0 0 0 0 0 -0.2260 2.7327 -2.8708 H 0 0 0 0 0 0 1.3959 3.5956 -1.3658 H 0 0 0 0 0 0 1.6719 -1.1076 -2.8202 H 0 0 0 0 0 0 6.3037 -0.2661 0.9883 H 0 0 0 0 0 0 6.0619 -4.1802 -1.1185 H 0 0 0 0 0 0 4.3757 -5.9265 -1.6362 H 0 0 0 0 0 0 2.1159 -5.8296 -0.5891 H 0 0 0 0 0 0 3.2437 -2.2652 1.5339 H 0 0 0 0 0 0 5.9269 1.4395 1.6186 H 0 0 0 0 0 0 5.2098 4.0304 0.7798 H 0 0 0 0 0 0 4.0786 3.5104 2.0363 H 0 0 0 0 0 0 5.8135 3.5595 2.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 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 22 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 12 29 1 0 0 0 13 14 2 0 0 0 13 30 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 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03992989 > 62.8151 > 0.000137027 > 1 > ZINC03992989-1369 $$$$ ZINC03993141 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.9003 -3.0983 -7.0103 C 0 0 0 0 0 0 -5.0763 -2.1315 -6.8256 C 0 0 0 0 0 0 -5.9974 -2.2583 -7.6312 O 0 0 0 0 0 0 -5.0916 -1.1968 -5.8316 N 0 0 0 0 0 0 -6.1432 -0.2564 -5.5873 C 0 0 0 0 0 0 -7.3664 -0.0653 -6.2746 C 0 0 0 0 0 0 -8.2470 0.9440 -5.8334 C 0 0 0 0 0 0 -7.9162 1.7524 -4.7248 C 0 0 0 0 0 0 -6.6981 1.5614 -4.0411 C 0 0 0 0 0 0 -5.8234 0.5469 -4.4909 C 0 0 0 0 0 0 -4.5169 0.1080 -4.0089 C 0 0 0 0 0 0 -3.7820 0.5198 -3.0284 N 0 0 0 0 0 0 -4.2011 1.5391 -2.2290 N 0 0 0 0 0 0 -3.5175 2.0586 -1.1830 C 0 0 0 0 0 0 -4.1565 3.3033 -0.2905 S 0 0 0 0 0 0 -2.3200 1.4517 -0.9940 N 0 0 0 0 0 0 -1.3601 1.8079 0.0429 C 0 0 0 0 0 0 -0.1763 0.8670 0.0078 C 0 0 0 0 0 0 1.0897 1.2568 -0.2016 C 0 0 0 0 0 0 -4.1148 -0.9995 -4.9072 C 0 0 0 0 0 0 -3.0465 -1.6044 -4.7770 O 0 0 0 0 0 0 -3.7659 -3.7234 -6.1275 H 0 0 0 0 0 0 -4.0826 -3.7606 -7.8570 H 0 0 0 0 0 0 -2.9762 -2.5561 -7.2105 H 0 0 0 0 0 0 -7.6567 -0.6615 -7.1269 H 0 0 0 0 0 0 -9.1836 1.0989 -6.3507 H 0 0 0 0 0 0 -8.6018 2.5223 -4.3994 H 0 0 0 0 0 0 -6.4761 2.1969 -3.1991 H 0 0 0 0 0 0 -5.1032 1.9393 -2.4359 H 0 0 0 0 0 0 -2.0789 0.7166 -1.6436 H 0 0 0 0 0 0 -1.8318 1.7474 1.0251 H 0 0 0 0 0 0 -1.0286 2.8380 -0.0988 H 0 0 0 0 0 0 -0.3883 -0.1804 0.1714 H 0 0 0 0 0 0 1.8986 0.5407 -0.2125 H 0 0 0 0 0 0 1.3374 2.2958 -0.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC03993141 > 34.0976 > 6.70193e-05 > 1 > ZINC03993141-1370 $$$$ ZINC03993189 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.5327 -6.2885 -0.1122 C 0 0 0 0 0 0 1.2953 -4.7940 -0.0471 C 0 0 0 0 0 0 2.2790 -3.9010 -0.5100 C 0 0 0 0 0 0 2.0644 -2.5089 -0.4516 C 0 0 0 0 0 0 0.8503 -1.9988 0.0723 C 0 0 0 0 0 0 -0.1339 -2.9011 0.5608 C 0 0 0 0 0 0 0.0956 -4.2910 0.4894 C 0 0 0 0 0 0 -1.4303 -2.4190 1.1915 C 0 0 0 0 0 0 0.6902 -0.6597 0.1037 N 0 0 0 0 0 0 -0.4014 -0.0217 -0.3199 N 0 0 0 0 0 0 -0.3284 1.2201 -0.6862 C 0 0 0 0 0 0 -1.4124 2.0575 -1.1168 C 0 0 0 0 0 0 -2.6959 1.6524 -1.1477 C 0 0 0 0 0 0 -0.9265 3.2959 -1.4304 N 0 0 0 0 0 0 0.4588 3.3320 -1.2181 N 0 0 0 0 0 0 0.8737 2.1082 -0.7679 C 0 0 0 0 0 0 2.0227 1.7331 -0.4976 O 0 0 0 0 0 0 1.1976 4.4716 -1.4219 C 0 0 0 0 0 0 2.7144 4.8887 -0.8882 S 0 0 0 0 0 0 0.5246 5.3784 -2.1581 N 0 0 0 0 0 0 3.1500 -1.5756 -0.9677 C 0 0 0 0 0 0 2.0122 -6.6326 0.8044 H 0 0 0 0 0 0 0.5925 -6.8273 -0.2323 H 0 0 0 0 0 0 2.1761 -6.5444 -0.9544 H 0 0 0 0 0 0 3.2037 -4.2871 -0.9133 H 0 0 0 0 0 0 -0.6520 -4.9778 0.8580 H 0 0 0 0 0 0 -2.1181 -2.0756 0.4194 H 0 0 0 0 0 0 -1.9193 -3.2120 1.7567 H 0 0 0 0 0 0 -1.2374 -1.5937 1.8773 H 0 0 0 0 0 0 1.5717 -0.1467 0.0545 H 0 0 0 0 0 0 -2.9769 0.6464 -0.8620 H 0 0 0 0 0 0 -3.4909 2.3116 -1.4643 H 0 0 0 0 0 0 -1.4253 4.0871 -1.0475 H 0 0 0 0 0 0 -0.3242 5.1068 -2.6277 H 0 0 0 0 0 0 1.0014 6.2435 -2.3688 H 0 0 0 0 0 0 3.5228 -0.9409 -0.1631 H 0 0 0 0 0 0 3.9951 -2.1298 -1.3757 H 0 0 0 0 0 0 2.7583 -0.9346 -1.7584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 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 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 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 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03993189 > 58.5305 > 0.000126342 > 1 > ZINC03993189-1371 $$$$ ZINC03995383 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3583 -2.3001 -2.9993 C 0 0 0 0 0 0 1.0928 -3.4942 -2.0609 C 0 0 0 0 0 0 1.9664 -4.6790 -2.5128 C 0 0 0 0 0 0 -0.3902 -3.8980 -2.1823 C 0 0 0 0 0 0 1.4592 -3.1466 -0.5909 C 0 0 0 0 0 0 0.6721 -2.0734 -0.0009 N 0 0 0 0 0 0 -0.4861 -2.1772 0.7590 C 0 0 0 0 0 0 -0.8344 -0.8445 1.0733 C 0 0 0 0 0 0 0.2052 -0.0506 0.4815 C 0 0 0 0 0 0 1.0879 -0.7854 -0.1536 N 0 0 0 0 0 0 0.3435 1.4061 0.5335 C 0 0 0 0 0 0 0.6564 2.1324 -0.6359 C 0 0 0 0 0 0 0.7847 3.5351 -0.5916 C 0 0 0 0 0 0 0.6042 4.2203 0.6248 C 0 0 0 0 0 0 0.2984 3.5022 1.7965 C 0 0 0 0 0 0 0.1705 2.0996 1.7507 C 0 0 0 0 0 0 0.7591 5.9367 0.6804 Cl 0 0 0 0 0 0 -2.0193 -0.7107 1.8163 C 0 0 0 0 0 0 -2.6974 -1.8033 2.1829 N 0 0 0 0 0 0 -2.2375 -3.0023 1.8306 C 0 0 0 0 0 0 -1.1563 -3.3008 1.1207 N 0 0 0 0 0 0 -2.5534 0.4510 2.1967 N 0 0 0 0 0 0 2.3870 -1.9485 -2.9129 H 0 0 0 0 0 0 1.1890 -2.5669 -4.0430 H 0 0 0 0 0 0 0.7060 -1.4556 -2.7759 H 0 0 0 0 0 0 1.7995 -5.5582 -1.8890 H 0 0 0 0 0 0 1.7515 -4.9658 -3.5429 H 0 0 0 0 0 0 3.0281 -4.4351 -2.4574 H 0 0 0 0 0 0 -1.0584 -3.0689 -1.9486 H 0 0 0 0 0 0 -0.6322 -4.2274 -3.1933 H 0 0 0 0 0 0 -0.6361 -4.7163 -1.5040 H 0 0 0 0 0 0 2.5135 -2.8766 -0.5160 H 0 0 0 0 0 0 1.3330 -4.0281 0.0399 H 0 0 0 0 0 0 0.7995 1.6081 -1.5701 H 0 0 0 0 0 0 1.0239 4.0860 -1.4894 H 0 0 0 0 0 0 0.1680 4.0286 2.7308 H 0 0 0 0 0 0 -0.0496 1.5528 2.6566 H 0 0 0 0 0 0 -2.8287 -3.8445 2.1586 H 0 0 0 0 0 0 -2.2584 1.3132 1.7645 H 0 0 0 0 0 0 -3.4844 0.4323 2.5843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 21 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 2 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03995383 > -92.8924 > 4.87783e-05 > 1 > ZINC03995383-1372 $$$$ ZINC03997252 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.2707 0.9036 3.0063 C 0 0 0 0 0 0 -1.7890 1.0084 3.2241 C 0 0 0 0 0 0 -1.1045 0.2773 4.2435 C 0 0 0 0 0 0 0.2445 0.5101 4.2681 C 0 0 0 0 0 0 0.7187 1.6447 3.0395 S 0 0 0 0 0 0 -0.9312 1.7845 2.4757 C 0 0 0 0 0 0 -1.2524 2.6741 1.3613 C 0 0 0 0 0 0 -0.7050 2.7415 0.2113 N 0 0 0 0 0 0 0.2756 1.8229 -0.1874 N 0 0 0 0 0 0 0.2164 0.4743 -0.3214 C 0 0 0 0 0 0 1.3907 -0.0472 -0.6958 N 0 0 0 0 0 0 2.2566 1.0172 -0.8488 N 0 0 0 0 0 0 1.5423 2.0994 -0.5440 C 0 0 0 0 0 0 2.1873 3.7895 -0.5692 S 0 0 0 0 0 0 -0.9624 -0.3541 -0.0787 C 0 0 0 0 0 0 -2.2046 -0.0296 -0.6598 C 0 0 0 0 0 0 -3.3463 -0.8042 -0.3771 C 0 0 0 0 0 0 -3.2724 -1.9176 0.4945 C 0 0 0 0 0 0 -2.0150 -2.2447 1.0570 C 0 0 0 0 0 0 -0.8717 -1.4738 0.7708 C 0 0 0 0 0 0 -4.3794 -2.6480 0.7887 N 0 0 0 0 0 0 -4.3121 -3.9698 1.4081 C 0 0 0 0 0 0 -5.7350 -2.1966 0.4828 C 0 0 0 0 0 0 -3.5322 0.9720 1.9506 H 0 0 0 0 0 0 -3.6569 -0.0516 3.3637 H 0 0 0 0 0 0 -3.8038 1.6942 3.5340 H 0 0 0 0 0 0 -1.6218 -0.3915 4.9171 H 0 0 0 0 0 0 0.9893 0.0890 4.9290 H 0 0 0 0 0 0 -2.0785 3.3591 1.5686 H 0 0 0 0 0 0 1.0015 4.3441 -0.3045 H 0 0 0 0 0 0 -2.2822 0.8217 -1.3202 H 0 0 0 0 0 0 -4.2774 -0.5259 -0.8458 H 0 0 0 0 0 0 -1.9057 -3.0806 1.7302 H 0 0 0 0 0 0 0.0775 -1.7277 1.2206 H 0 0 0 0 0 0 -4.1023 -3.8818 2.4748 H 0 0 0 0 0 0 -5.2436 -4.5255 1.2934 H 0 0 0 0 0 0 -3.5255 -4.5720 0.9509 H 0 0 0 0 0 0 -5.9462 -2.3189 -0.5804 H 0 0 0 0 0 0 -6.4882 -2.7540 1.0410 H 0 0 0 0 0 0 -5.8621 -1.1445 0.7410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03997252 > 29.5355 > 6.26409e-05 > 1 > ZINC03997252-1373 $$$$ ZINC04000595 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5985 7.4036 -1.5920 C 0 0 0 0 0 0 3.3108 8.4444 -0.9699 C 0 0 0 0 0 0 4.4222 8.1461 -0.1597 C 0 0 0 0 0 0 4.8309 6.8114 0.0370 C 0 0 0 0 0 0 4.1152 5.7559 -0.5872 C 0 0 0 0 0 0 3.0005 6.0676 -1.4022 C 0 0 0 0 0 0 4.5192 4.3188 -0.4218 C 0 0 0 0 0 0 5.6719 3.9404 -0.6225 O 0 0 0 0 0 0 3.5176 3.5095 -0.0488 N 0 0 0 0 0 0 3.6405 2.1792 0.1787 N 0 0 0 0 0 0 2.6239 1.4882 0.5681 C 0 0 0 0 0 0 1.2881 1.9514 0.8972 C 0 0 0 0 0 0 0.1212 1.2572 0.7064 C 0 0 0 0 0 0 -1.0357 1.9604 1.1546 C 0 0 0 0 0 0 -0.7516 3.1878 1.6969 C 0 0 0 0 0 0 0.9741 3.4776 1.6968 S 0 0 0 0 0 0 -1.6574 4.1103 2.2291 N 0 0 0 0 0 0 -2.8475 4.4299 1.4417 C 0 0 0 0 0 0 -3.9088 5.1592 2.2875 C 0 0 0 0 0 0 -3.3314 6.2940 2.9235 O 0 0 0 0 0 0 -2.2972 5.9074 3.8221 C 0 0 0 0 0 0 -1.1580 5.2133 3.0517 C 0 0 0 0 0 0 6.1777 6.5284 1.0859 Cl 0 0 0 0 0 0 1.7492 7.6310 -2.2211 H 0 0 0 0 0 0 3.0081 9.4716 -1.1146 H 0 0 0 0 0 0 4.9670 8.9458 0.3208 H 0 0 0 0 0 0 2.4568 5.2792 -1.9032 H 0 0 0 0 0 0 2.6033 3.9014 0.1138 H 0 0 0 0 0 0 2.7603 0.4090 0.6485 H 0 0 0 0 0 0 0.0541 0.2758 0.2593 H 0 0 0 0 0 0 -2.0269 1.5405 1.0692 H 0 0 0 0 0 0 -2.5520 5.0625 0.6035 H 0 0 0 0 0 0 -3.2849 3.5264 1.0164 H 0 0 0 0 0 0 -4.3368 4.4876 3.0337 H 0 0 0 0 0 0 -4.7310 5.4887 1.6519 H 0 0 0 0 0 0 -2.6981 5.2488 4.5946 H 0 0 0 0 0 0 -1.9181 6.7942 4.3304 H 0 0 0 0 0 0 -0.4161 4.8493 3.7639 H 0 0 0 0 0 0 -0.6586 5.9394 2.4086 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04000595 > 47.8108 > 7.56164e-05 > 1 > ZINC04000595-1374 $$$$ ZINC04000676 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3688 4.2226 0.3254 C 0 0 0 0 0 0 -1.5511 5.6171 0.2443 C 0 0 0 0 0 0 -0.5872 6.4176 -0.3949 C 0 0 0 0 0 0 0.5637 5.8246 -0.9460 C 0 0 0 0 0 0 0.7511 4.4302 -0.8594 C 0 0 0 0 0 0 -0.2187 3.6176 -0.2333 C 0 0 0 0 0 0 0.0127 2.1633 -0.1335 C 0 0 0 0 0 0 -0.8444 1.2363 -0.3954 N 0 0 0 0 0 0 -2.0277 1.5579 -0.9769 N 0 0 0 0 0 0 -3.0711 0.7242 -1.1127 C 0 0 0 0 0 0 -3.0728 -0.4312 -0.6887 O 0 0 0 0 0 0 -4.3062 1.2602 -1.8501 C 0 0 0 0 0 0 -4.5270 2.7351 -1.6264 C 0 0 0 0 0 0 -5.4245 3.3230 -0.7686 C 0 0 0 0 0 0 -5.3494 5.0637 -0.8338 S 0 0 0 0 0 0 -4.0815 4.9328 -2.0493 C 0 0 0 0 0 0 -3.7686 3.6696 -2.3429 N 0 0 0 0 0 0 -3.4605 6.0361 -2.6233 N 0 0 0 0 0 0 -2.4329 5.9818 -3.6636 C 0 0 0 0 0 0 -2.9170 6.6710 -4.9532 C 0 0 0 0 0 0 -3.2431 8.0287 -4.6729 O 0 0 0 0 0 0 -4.2548 8.1318 -3.6760 C 0 0 0 0 0 0 -3.7774 7.4445 -2.3821 C 0 0 0 0 0 0 -0.7647 7.7564 -0.4761 F 0 0 0 0 0 0 -2.1122 3.6202 0.8285 H 0 0 0 0 0 0 -2.4323 6.0765 0.6667 H 0 0 0 0 0 0 1.3027 6.4448 -1.4316 H 0 0 0 0 0 0 1.6416 3.9872 -1.2824 H 0 0 0 0 0 0 1.0035 1.8491 0.1966 H 0 0 0 0 0 0 -2.1146 2.5025 -1.3351 H 0 0 0 0 0 0 -4.1832 1.0485 -2.9123 H 0 0 0 0 0 0 -5.1767 0.6899 -1.5250 H 0 0 0 0 0 0 -6.1269 2.8410 -0.1044 H 0 0 0 0 0 0 -1.5245 6.4648 -3.3014 H 0 0 0 0 0 0 -2.1625 4.9486 -3.8833 H 0 0 0 0 0 0 -3.7826 6.1527 -5.3693 H 0 0 0 0 0 0 -2.1341 6.6444 -5.7114 H 0 0 0 0 0 0 -5.1834 7.6842 -4.0341 H 0 0 0 0 0 0 -4.4600 9.1860 -3.4890 H 0 0 0 0 0 0 -4.5419 7.5490 -1.6131 H 0 0 0 0 0 0 -2.8915 7.9532 -1.9991 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04000676 > 24.7387 > 9.87618e-05 > 1 > ZINC04000676-1375 $$$$ ZINC04000927 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9347 3.4598 -1.4313 C 0 0 0 0 0 0 2.3698 3.5645 -0.0010 C 0 0 0 0 0 0 2.4663 5.0428 0.4346 C 0 0 0 0 0 0 3.2457 2.7351 0.9587 C 0 0 0 0 0 0 0.9282 3.0252 0.0203 C 0 0 0 0 0 0 0.6832 1.6823 -0.3524 C 0 0 0 0 0 0 -0.6230 1.1571 -0.3594 C 0 0 0 0 0 0 -1.7156 1.9716 -0.0007 C 0 0 0 0 0 0 -1.4838 3.3056 0.3930 C 0 0 0 0 0 0 -0.1759 3.8280 0.3997 C 0 0 0 0 0 0 -3.1003 1.4118 -0.0436 C 0 0 0 0 0 0 -3.4049 0.2321 0.3921 N 0 0 0 0 0 0 -4.7349 0.1312 0.1635 N 0 0 0 0 0 0 -5.2471 -0.6974 0.4317 H 0 0 0 0 0 0 -5.2940 1.2022 -0.4191 C 0 0 0 0 0 0 -6.8920 1.3856 -0.8439 S 0 0 0 0 0 0 -4.2371 2.0218 -0.5800 N 0 0 0 0 0 0 -4.2904 3.2838 -1.1245 N 0 0 0 0 0 0 -3.7158 3.5623 -2.2491 C 0 0 0 0 0 0 -3.0461 2.6288 -3.1256 C 0 0 0 0 0 0 -3.4691 1.4061 -3.5848 C 0 0 0 0 0 0 -2.5040 0.7586 -4.4112 C 0 0 0 0 0 0 -1.3609 1.4982 -4.5705 C 0 0 0 0 0 0 -1.4484 3.0112 -3.7090 S 0 0 0 0 0 0 2.3212 4.0212 -2.1371 H 0 0 0 0 0 0 3.9487 3.8568 -1.4900 H 0 0 0 0 0 0 2.9750 2.4293 -1.7839 H 0 0 0 0 0 0 2.1072 5.1869 1.4543 H 0 0 0 0 0 0 3.4976 5.3964 0.4094 H 0 0 0 0 0 0 1.8917 5.6957 -0.2236 H 0 0 0 0 0 0 3.2953 1.6857 0.6693 H 0 0 0 0 0 0 4.2704 3.1070 0.9856 H 0 0 0 0 0 0 2.8565 2.7737 1.9769 H 0 0 0 0 0 0 1.5005 1.0397 -0.6437 H 0 0 0 0 0 0 -0.7859 0.1309 -0.6572 H 0 0 0 0 0 0 -2.3105 3.9378 0.6846 H 0 0 0 0 0 0 -0.0505 4.8566 0.6999 H 0 0 0 0 0 0 -3.7396 4.5947 -2.5984 H 0 0 0 0 0 0 -4.4276 0.9606 -3.3567 H 0 0 0 0 0 0 -2.6824 -0.2119 -4.8525 H 0 0 0 0 0 0 -0.4756 1.2529 -5.1401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 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 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC04000927 > 45.7053 > 9.48246e-05 > 1 > ZINC04000927-1376 $$$$ ZINC04001255 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.3470 0.7853 -0.3319 C 0 0 0 0 0 0 1.1156 1.6647 -0.2185 C 0 0 0 0 0 0 -0.0550 1.1587 0.3842 C 0 0 0 0 0 0 -1.2033 1.9669 0.4957 C 0 0 0 0 0 0 -1.1957 3.2900 -0.0046 C 0 0 0 0 0 0 -0.0159 3.7969 -0.5899 C 0 0 0 0 0 0 1.1328 2.9919 -0.7036 C 0 0 0 0 0 0 2.5510 3.6483 -1.4398 Cl 0 0 0 0 0 0 -2.4011 4.1754 0.1159 C 0 0 0 0 0 0 -2.2800 5.3888 0.2774 O 0 0 0 0 0 0 -3.5809 3.5552 -0.0382 N 0 0 0 0 0 0 -4.7832 4.1751 0.0428 N 0 0 0 0 0 0 -5.8319 3.4614 -0.1621 C 0 0 0 0 0 0 -7.1984 4.0274 -0.0896 C 0 0 0 0 0 0 -7.3519 5.4298 0.0950 C 0 0 0 0 0 0 -8.6449 5.9701 0.1240 C 0 0 0 0 0 0 -9.7603 5.1791 -0.0244 C 0 0 0 0 0 0 -9.6564 3.7944 -0.2043 C 0 0 0 0 0 0 -8.3669 3.2066 -0.2269 C 0 0 0 0 0 0 -8.2912 1.7460 -0.3970 N 0 3 0 0 0 0 -8.9131 1.2549 -1.3317 O 0 0 0 0 0 0 -7.6424 1.0969 0.4166 O 0 5 0 0 0 0 -10.8767 5.9471 0.0360 O 0 0 0 0 0 0 -10.4264 7.2643 0.2282 C 0 0 0 0 0 0 -9.0227 7.2634 0.2812 O 0 0 0 0 0 0 2.6338 0.6685 -1.3774 H 0 0 0 0 0 0 3.1831 1.2351 0.2045 H 0 0 0 0 0 0 2.1726 -0.2070 0.0842 H 0 0 0 0 0 0 -0.0749 0.1500 0.7716 H 0 0 0 0 0 0 -2.0802 1.5649 0.9828 H 0 0 0 0 0 0 0.0084 4.8137 -0.9567 H 0 0 0 0 0 0 -3.5910 2.5660 -0.2292 H 0 0 0 0 0 0 -5.7159 2.4045 -0.4046 H 0 0 0 0 0 0 -6.5003 6.0872 0.2035 H 0 0 0 0 0 0 -10.5428 3.1871 -0.3162 H 0 0 0 0 0 0 -10.7613 7.8918 -0.5990 H 0 0 0 0 0 0 -10.8281 7.6576 1.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 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 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04001255 > 21.9441 > 7.38902e-05 > 1 > ZINC04001255-1377 $$$$ ZINC04002885 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.2812 2.5209 -2.7281 C 0 0 0 0 0 0 7.8741 2.1573 -1.3788 C 0 0 0 0 0 0 7.1682 2.2151 -0.2163 C 0 0 0 0 0 0 7.8337 1.8347 1.0381 C 0 0 0 0 0 0 7.2968 1.8385 2.1436 O 0 0 0 0 0 0 9.1184 1.4571 0.9153 N 0 0 0 0 0 0 9.5957 1.1913 1.7606 H 0 0 0 0 0 0 9.8017 1.4113 -0.2936 C 0 0 0 0 0 0 9.2112 1.7443 -1.3958 N 0 0 0 0 0 0 11.5056 0.8486 -0.0367 S 0 0 0 0 0 0 12.1304 0.8851 -1.7383 C 0 0 0 0 0 0 5.7161 2.6680 -0.1338 C 0 0 0 0 0 0 4.7567 1.4792 -0.0108 C 0 0 0 0 0 0 3.4254 1.9599 0.0129 O 0 0 0 0 0 0 2.4093 1.0812 0.0620 C 0 0 0 0 0 0 2.5503 -0.1425 0.0778 O 0 0 0 0 0 0 1.0890 1.7124 0.0891 C 0 0 0 0 0 0 -0.1416 1.1085 0.1387 C 0 0 0 0 0 0 -1.2215 2.0415 0.1523 C 0 0 0 0 0 0 -0.7990 3.3454 0.1127 C 0 0 0 0 0 0 0.9411 3.4560 0.0580 S 0 0 0 0 0 0 7.0673 3.5889 -2.7753 H 0 0 0 0 0 0 7.9694 2.2809 -3.5395 H 0 0 0 0 0 0 6.3558 1.9716 -2.9038 H 0 0 0 0 0 0 11.5455 0.2184 -2.3724 H 0 0 0 0 0 0 12.0648 1.8943 -2.1458 H 0 0 0 0 0 0 13.1719 0.5662 -1.7661 H 0 0 0 0 0 0 5.4498 3.2657 -1.0042 H 0 0 0 0 0 0 5.5956 3.3305 0.7247 H 0 0 0 0 0 0 4.9597 0.9139 0.9002 H 0 0 0 0 0 0 4.8882 0.8011 -0.8555 H 0 0 0 0 0 0 -0.2944 0.0389 0.1658 H 0 0 0 0 0 0 -2.2544 1.7256 0.1907 H 0 0 0 0 0 0 -1.3965 4.2461 0.1133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC04002885 > -30.6491 > 0.000114727 > 1 > ZINC04002885-1378 $$$$ ZINC04002885 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.3042 2.3307 -2.6641 C 0 0 0 0 0 0 7.9233 2.0888 -1.3009 C 0 0 0 0 0 0 7.2051 2.2481 -0.0973 C 0 0 0 0 0 0 7.9177 1.9677 1.0825 C 0 0 0 0 0 0 7.3128 2.0756 2.2962 O 0 0 0 0 0 0 9.1950 1.5843 1.0597 N 0 0 0 0 0 0 6.4494 2.4429 2.2370 H 0 0 0 0 0 0 9.7664 1.4762 -0.1273 C 0 0 0 0 0 0 9.2064 1.7049 -1.3087 N 0 0 0 0 0 0 11.4739 0.9652 -0.1121 S 0 0 0 0 0 0 11.8721 0.9041 -1.8819 C 0 0 0 0 0 0 5.7425 2.6686 -0.0725 C 0 0 0 0 0 0 4.8022 1.4584 -0.0423 C 0 0 0 0 0 0 3.4713 1.9309 0.0096 O 0 0 0 0 0 0 2.4580 1.0490 -0.0417 C 0 0 0 0 0 0 2.6063 -0.1696 -0.1355 O 0 0 0 0 0 0 1.1355 1.6716 0.0237 C 0 0 0 0 0 0 -0.0933 1.0625 -0.0005 C 0 0 0 0 0 0 -1.1767 1.9877 0.0831 C 0 0 0 0 0 0 -0.7586 3.2908 0.1698 C 0 0 0 0 0 0 0.9815 3.4104 0.1507 S 0 0 0 0 0 0 7.0802 3.3890 -2.7961 H 0 0 0 0 0 0 7.9824 2.0293 -3.4635 H 0 0 0 0 0 0 6.3831 1.7596 -2.7763 H 0 0 0 0 0 0 11.2233 0.1923 -2.3925 H 0 0 0 0 0 0 11.7377 1.8861 -2.3356 H 0 0 0 0 0 0 12.9067 0.5947 -2.0238 H 0 0 0 0 0 0 5.5143 3.2913 -0.9374 H 0 0 0 0 0 0 5.5578 3.3075 0.7915 H 0 0 0 0 0 0 5.0037 0.8335 0.8292 H 0 0 0 0 0 0 4.9461 0.8413 -0.9307 H 0 0 0 0 0 0 -0.2434 -0.0054 -0.0744 H 0 0 0 0 0 0 -2.2090 1.6671 0.0768 H 0 0 0 0 0 0 -1.3609 4.1855 0.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC04002885 > -123.417 > 0.000124046 > 1 > ZINC04002885-1379 $$$$ ZINC04002885 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.3566 2.4032 -2.6415 C 0 0 0 0 0 0 7.9098 2.1087 -1.2578 C 0 0 0 0 0 0 7.1965 2.2169 -0.1127 C 0 0 0 0 0 0 7.8646 1.8893 1.1626 C 0 0 0 0 0 0 7.2694 1.9644 2.2367 O 0 0 0 0 0 0 9.2044 1.4817 1.1134 N 0 0 0 0 0 0 9.7196 1.6265 -2.1130 H 0 0 0 0 0 0 9.8253 1.3975 -0.0224 C 0 0 0 0 0 0 9.2285 1.6960 -1.2379 N 0 0 0 0 0 0 11.5671 0.8768 -0.1948 S 0 0 0 0 0 0 11.8933 0.9394 -1.9803 C 0 0 0 0 0 0 5.7422 2.6695 -0.0722 C 0 0 0 0 0 0 4.7809 1.4819 0.0506 C 0 0 0 0 0 0 3.4496 1.9633 0.0368 O 0 0 0 0 0 0 2.4316 1.0854 0.0465 C 0 0 0 0 0 0 2.5712 -0.1385 0.0540 O 0 0 0 0 0 0 1.1117 1.7178 0.0398 C 0 0 0 0 0 0 -0.1204 1.1150 0.0480 C 0 0 0 0 0 0 -1.1993 2.0492 0.0379 C 0 0 0 0 0 0 -0.7745 3.3529 0.0220 C 0 0 0 0 0 0 0.9665 3.4619 0.0193 S 0 0 0 0 0 0 7.0936 3.4582 -2.7273 H 0 0 0 0 0 0 8.0725 2.1726 -3.4307 H 0 0 0 0 0 0 6.4586 1.8115 -2.8239 H 0 0 0 0 0 0 11.2389 0.2543 -2.5198 H 0 0 0 0 0 0 11.7633 1.9512 -2.3647 H 0 0 0 0 0 0 12.9236 0.6384 -2.1706 H 0 0 0 0 0 0 5.4978 3.2447 -0.9640 H 0 0 0 0 0 0 5.5978 3.3547 0.7643 H 0 0 0 0 0 0 4.9635 0.9322 0.9753 H 0 0 0 0 0 0 4.9323 0.7894 -0.7790 H 0 0 0 0 0 0 -0.2750 0.0454 0.0617 H 0 0 0 0 0 0 -2.2332 1.7342 0.0435 H 0 0 0 0 0 0 -1.3711 4.2541 0.0133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 M END > ZINC04002885 > -7.43214 > 7.01657e-05 > 1 > ZINC04002885-1380 $$$$ ZINC04003822 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2035 -0.1681 1.4273 C 0 0 0 0 0 0 -0.2085 1.3149 1.2860 C 0 0 0 0 0 0 0.1681 2.3442 2.1012 C 0 0 0 0 0 0 -0.1016 3.5417 1.3816 C 0 0 0 0 0 0 -0.6310 3.1652 0.1773 C 0 0 0 0 0 0 -0.6863 1.8001 0.1080 O 0 0 0 0 0 0 -1.0887 3.9704 -0.9491 C 0 0 0 0 0 0 -2.0409 3.6694 -1.7737 N 0 0 0 0 0 0 -2.7288 2.4846 -1.4875 N 0 0 2 0 0 0 -4.2306 2.5779 -0.6588 S 0 0 0 0 0 0 -4.7507 1.2066 -0.5635 O 0 0 0 0 0 0 -4.0101 3.3838 0.5517 O 0 0 0 0 0 0 -5.2505 3.5142 -1.7968 C 0 0 0 0 0 0 -5.2915 4.9198 -1.7039 C 0 0 0 0 0 0 -6.0940 5.6550 -2.6003 C 0 0 0 0 0 0 -6.8511 4.9831 -3.5811 C 0 0 0 0 0 0 -6.8094 3.5769 -3.6688 C 0 0 0 0 0 0 -6.0075 2.8382 -2.7744 C 0 0 0 0 0 0 -7.9984 6.0379 -4.8636 Br 0 0 0 0 0 0 -0.3795 5.2719 -1.1867 C 0 0 0 0 0 0 -1.2187 -0.5630 1.3809 H 0 0 0 0 0 0 0.3771 -0.6312 0.6293 H 0 0 0 0 0 0 0.2318 -0.4684 2.3804 H 0 0 0 0 0 0 0.5808 2.2488 3.0953 H 0 0 0 0 0 0 0.0600 4.5578 1.7099 H 0 0 0 0 0 0 -2.1184 1.8454 -0.9723 H 0 0 0 0 0 0 -4.7028 5.4209 -0.9491 H 0 0 0 0 0 0 -6.1305 6.7327 -2.5390 H 0 0 0 0 0 0 -7.3927 3.0687 -4.4227 H 0 0 0 0 0 0 -5.9662 1.7600 -2.8309 H 0 0 0 0 0 0 0.6942 5.1653 -1.0304 H 0 0 0 0 0 0 -0.5294 5.6305 -2.2058 H 0 0 0 0 0 0 -0.7479 6.0375 -0.5040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04003822 > 9.19089 > 0.000139187 > 1 > 9_R_10_8_26 > 9_R_10_8_26 > ZINC04003822-1381 $$$$ ZINC04004929 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.9868 -10.3566 1.1447 C 0 0 0 0 0 0 4.6060 -9.7218 0.9498 C 0 0 0 0 0 0 4.6450 -8.4967 0.0976 C 0 0 0 0 0 0 4.2973 -8.3823 -1.2256 C 0 0 0 0 0 0 4.4636 -7.0601 -1.7356 C 0 0 0 0 0 0 4.9438 -6.1874 -0.7969 C 0 0 0 0 0 0 5.1912 -6.9654 0.7417 S 0 0 0 0 0 0 5.2580 -4.4536 -1.0340 S 0 0 0 0 0 0 6.3304 -4.3435 -2.0316 O 0 0 0 0 0 0 5.3693 -3.8363 0.2951 O 0 0 0 0 0 0 3.8254 -3.8851 -1.7639 N 0 0 1 0 0 0 2.6451 -3.7868 -0.9246 C 0 0 0 0 0 0 2.1967 -2.3914 -0.6431 C 0 0 0 0 0 0 1.2699 -1.9563 0.2662 C 0 0 0 0 0 0 1.2517 -0.5779 0.1341 N 0 0 0 0 0 0 0.5869 0.4606 0.7134 C 0 0 0 0 0 0 0.9252 1.6949 0.2235 C 0 0 0 0 0 0 2.1409 1.4625 -1.0199 S 0 0 0 0 0 0 2.1722 -0.2905 -0.8576 C 0 0 0 0 0 0 2.7648 -1.3378 -1.3600 N 0 0 0 0 0 0 5.9221 -11.2488 1.7678 H 0 0 0 0 0 0 6.4236 -10.6478 0.1890 H 0 0 0 0 0 0 6.6749 -9.6625 1.6282 H 0 0 0 0 0 0 4.1828 -9.4711 1.9234 H 0 0 0 0 0 0 3.9297 -10.4547 0.5082 H 0 0 0 0 0 0 3.9348 -9.1935 -1.8406 H 0 0 0 0 0 0 4.2373 -6.7855 -2.7555 H 0 0 0 0 0 0 4.0092 -2.9290 -2.0779 H 0 0 0 0 0 0 2.8161 -4.3185 0.0131 H 0 0 0 0 0 0 1.8415 -4.3298 -1.4217 H 0 0 0 0 0 0 0.6482 -2.4707 0.9816 H 0 0 0 0 0 0 -0.1344 0.2615 1.4917 H 0 0 0 0 0 0 0.5719 2.6828 0.4861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC04004929 > -43.442 > 0.000191511 > 1 > 11_R_8_12_28 > 11_R_8_12_28 > ZINC04004929-1382 $$$$ ZINC04004929 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.9508 -9.0908 2.0939 C 0 0 0 0 0 0 4.6414 -9.0356 1.3002 C 0 0 0 0 0 0 4.7110 -8.1141 0.1269 C 0 0 0 0 0 0 4.8812 -8.4505 -1.1930 C 0 0 0 0 0 0 4.9177 -7.3180 -2.0600 C 0 0 0 0 0 0 4.7690 -6.1340 -1.3886 C 0 0 0 0 0 0 4.6037 -6.3817 0.3286 S 0 0 0 0 0 0 4.7655 -4.5060 -2.1006 S 0 0 0 0 0 0 5.4513 -4.5974 -3.3935 O 0 0 0 0 0 0 5.1886 -3.5435 -1.0695 O 0 0 0 0 0 0 3.1167 -4.1890 -2.4452 N 0 0 2 0 0 0 2.1355 -3.9933 -1.3796 C 0 0 0 0 0 0 2.0926 -2.6533 -0.7063 C 0 0 0 0 0 0 0.9468 -1.9656 -0.3089 C 0 0 0 0 0 0 1.3495 -0.7501 0.2705 N 0 0 0 0 0 0 0.8341 0.3741 0.8485 C 0 0 0 0 0 0 1.7839 1.2880 1.2530 C 0 0 0 0 0 0 3.3817 0.6560 0.8661 S 0 0 0 0 0 0 2.7043 -0.8046 0.1785 C 0 0 0 0 0 0 5.8664 -9.7760 2.9380 H 0 0 0 0 0 0 6.7753 -9.4353 1.4688 H 0 0 0 0 0 0 6.2179 -8.1101 2.4883 H 0 0 0 0 0 0 3.8313 -8.7237 1.9605 H 0 0 0 0 0 0 4.3826 -10.0404 0.9632 H 0 0 0 0 0 0 4.9886 -9.4612 -1.5621 H 0 0 0 0 0 0 5.0576 -7.4014 -3.1285 H 0 0 0 0 0 0 2.7921 -4.7242 -3.2500 H 0 0 0 0 0 0 2.2831 -4.7718 -0.6299 H 0 0 0 0 0 0 1.1555 -4.2062 -1.8086 H 0 0 0 0 0 0 -0.1014 -2.2261 -0.3914 H 0 0 0 0 0 0 -0.2388 0.4929 0.9567 H 0 0 0 0 0 0 1.6753 2.2543 1.7325 H 0 0 0 0 0 0 3.2005 -1.8928 -0.3819 N 0 3 0 0 0 0 4.1744 -2.1646 -0.5514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 2 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC04004929 > -3.9153 > 0.000103988 > 1 > 11_S_8_12_27 > 11_S_8_12_27 > ZINC04004929-1383 $$$$ ZINC04004958 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.7341 5.6216 -0.9445 C 0 0 0 0 0 0 1.3471 5.3885 -0.9593 C 0 0 0 0 0 0 0.8446 4.0812 -0.8073 C 0 0 0 0 0 0 1.7303 2.9837 -0.6249 C 0 0 0 0 0 0 3.1186 3.2384 -0.6243 C 0 0 0 0 0 0 3.6191 4.5424 -0.7812 C 0 0 0 0 0 0 5.6125 4.8582 -0.7682 Br 0 0 0 0 0 0 1.2514 1.6012 -0.4234 C 0 0 0 0 0 0 1.8028 0.5612 0.2980 C 0 0 0 0 0 0 0.9315 -0.5158 0.1721 N 0 0 0 0 0 0 0.9635 -1.7630 0.7059 C 0 0 0 0 0 0 -0.0578 -2.6070 0.3766 C 0 0 0 0 0 0 -1.0935 -2.2605 -0.4483 N 0 0 0 0 0 0 -1.1292 -1.0559 -0.9443 C 0 0 0 0 0 0 -0.1207 -0.0898 -0.6641 C 0 0 0 0 0 0 0.0581 1.1818 -1.0175 N 0 0 0 0 0 0 2.9699 0.4711 1.0752 N 0 0 0 0 0 0 3.9889 -0.5007 0.7041 C 0 0 0 0 0 0 4.6512 -1.1437 1.9201 C 0 0 0 0 0 0 5.9848 -1.6883 1.3946 C 0 0 0 0 0 0 6.2876 -0.9132 0.1014 C 0 0 0 0 0 0 5.1646 0.1169 -0.0484 C 0 0 0 0 0 0 -0.5074 3.9074 -0.8475 O 0 0 0 0 0 0 3.1193 6.6234 -1.0638 H 0 0 0 0 0 0 0.6634 6.2143 -1.0930 H 0 0 0 0 0 0 3.8167 2.4268 -0.5136 H 0 0 0 0 0 0 1.7857 -1.9946 1.3707 H 0 0 0 0 0 0 -0.0960 -3.6186 0.7707 H 0 0 0 0 0 0 -1.9538 -0.7682 -1.5876 H 0 0 0 0 0 0 3.3590 1.3566 1.3722 H 0 0 0 0 0 0 3.5693 -1.2883 0.0757 H 0 0 0 0 0 0 4.8480 -0.3900 2.6845 H 0 0 0 0 0 0 4.0352 -1.9186 2.3769 H 0 0 0 0 0 0 5.9022 -2.7542 1.1779 H 0 0 0 0 0 0 6.7769 -1.5682 2.1348 H 0 0 0 0 0 0 6.2805 -1.5979 -0.7478 H 0 0 0 0 0 0 7.2687 -0.4372 0.1264 H 0 0 0 0 0 0 4.9329 0.3305 -1.0927 H 0 0 0 0 0 0 5.4758 1.0494 0.4251 H 0 0 0 0 0 0 -0.7049 2.9761 -0.9328 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04004958 > 6.23963 > 0.000134609 > 1 > ZINC04004958-1384 $$$$ ZINC04004958 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.8162 5.5039 -0.7332 C 0 0 0 0 0 0 1.6187 5.1267 -1.3650 C 0 0 0 0 0 0 1.0909 3.8302 -1.1860 C 0 0 0 0 0 0 1.7705 2.8840 -0.3580 C 0 0 0 0 0 0 2.9696 3.2932 0.2692 C 0 0 0 0 0 0 3.4907 4.5845 0.0843 C 0 0 0 0 0 0 5.2108 5.1068 0.9980 Br 0 0 0 0 0 0 1.2808 1.5036 -0.1281 C 0 0 0 0 0 0 1.7754 0.4144 0.5798 C 0 0 0 0 0 0 0.8180 -0.5572 0.3747 N 0 0 0 0 0 0 0.8218 -1.8222 0.9078 C 0 0 0 0 0 0 -0.2431 -2.6269 0.5720 C 0 0 0 0 0 0 -1.2727 -2.2115 -0.2483 N 0 0 0 0 0 0 -1.2380 -0.9943 -0.7189 C 0 0 0 0 0 0 -0.1760 -0.1598 -0.3929 C 0 0 0 0 0 0 2.9158 0.1641 1.3475 N 0 0 0 0 0 0 3.9587 -0.6575 0.7506 C 0 0 0 0 0 0 5.0057 -1.1048 1.7674 C 0 0 0 0 0 0 6.2328 -1.4718 0.9242 C 0 0 0 0 0 0 6.0589 -0.7600 -0.4278 C 0 0 0 0 0 0 4.7837 0.0781 -0.3051 C 0 0 0 0 0 0 -0.0815 3.5352 -1.8343 O 0 0 0 0 0 0 3.2205 6.4969 -0.8722 H 0 0 0 0 0 0 1.1158 5.8522 -1.9890 H 0 0 0 0 0 0 3.5220 2.6250 0.9073 H 0 0 0 0 0 0 1.6514 -2.0798 1.5638 H 0 0 0 0 0 0 -0.3257 -3.6439 0.9506 H 0 0 0 0 0 0 -2.0328 -0.6220 -1.3586 H 0 0 0 0 0 0 3.3131 0.9614 1.8289 H 0 0 0 0 0 0 3.5265 -1.5464 0.2878 H 0 0 0 0 0 0 5.2675 -0.2822 2.4352 H 0 0 0 0 0 0 4.6652 -1.9344 2.3885 H 0 0 0 0 0 0 6.2858 -2.5510 0.7729 H 0 0 0 0 0 0 7.1556 -1.1721 1.4234 H 0 0 0 0 0 0 5.9461 -1.5009 -1.2207 H 0 0 0 0 0 0 6.9235 -0.1448 -0.6819 H 0 0 0 0 0 0 4.2639 0.1841 -1.2580 H 0 0 0 0 0 0 5.0550 1.0762 0.0412 H 0 0 0 0 0 0 -0.3995 4.2707 -2.3481 H 0 0 0 0 0 0 0.0811 1.1051 -0.7223 N 0 3 0 0 0 0 -0.4444 1.7576 -1.3052 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 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 8 40 1 0 0 0 9 10 1 0 0 0 9 16 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 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 40 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 21 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 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC04004958 > 29.1211 > 7.10463e-05 > 1 > ZINC04004958-1385 $$$$ ZINC04006733 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1133 0.2841 -0.3254 C 0 0 0 0 0 0 -0.6424 1.0693 0.8823 C 0 0 0 0 0 0 -2.1564 0.8794 1.0790 C 0 0 0 0 0 0 -2.6572 -0.2277 1.8316 C 0 0 0 0 0 0 -4.0741 -0.3356 1.9956 C 0 0 0 0 0 0 -4.9297 0.5379 1.4377 N 0 0 0 0 0 0 -4.4615 1.5577 0.7047 C 0 0 0 0 0 0 -3.0803 1.8106 0.5187 C 0 0 0 0 0 0 -2.6274 3.0266 -0.2351 C 0 0 0 0 0 0 -1.9860 2.9334 -1.2810 O 0 0 0 0 0 0 -2.9425 4.1780 0.3809 N 0 0 0 0 0 0 -2.7116 5.5219 -0.0182 C 0 0 0 0 0 0 -2.3445 5.9021 -1.3322 C 0 0 0 0 0 0 -2.1500 7.2602 -1.6512 C 0 0 0 0 0 0 -2.3251 8.2509 -0.6668 C 0 0 0 0 0 0 -2.6990 7.8815 0.6388 C 0 0 0 0 0 0 -2.8939 6.5240 0.9592 C 0 0 0 0 0 0 -5.5562 2.4165 0.0938 C 0 0 0 0 0 0 -1.7027 -1.1947 2.3996 C 0 0 0 0 0 0 -0.9312 -1.9438 2.8388 N 0 0 0 0 0 0 -0.2910 -0.7851 -0.2070 H 0 0 0 0 0 0 0.9581 0.4347 -0.4511 H 0 0 0 0 0 0 -0.6082 0.6008 -1.2437 H 0 0 0 0 0 0 -0.0985 0.7762 1.7799 H 0 0 0 0 0 0 -0.3866 2.1212 0.7699 H 0 0 0 0 0 0 -3.3794 4.0440 1.2796 H 0 0 0 0 0 0 -2.2124 5.1697 -2.1145 H 0 0 0 0 0 0 -1.8675 7.5381 -2.6559 H 0 0 0 0 0 0 -2.1752 9.2918 -0.9140 H 0 0 0 0 0 0 -2.8371 8.6387 1.3965 H 0 0 0 0 0 0 -3.1808 6.2580 1.9665 H 0 0 0 0 0 0 -5.6489 3.3590 0.6310 H 0 0 0 0 0 0 -5.3514 2.6197 -0.9568 H 0 0 0 0 0 0 -6.5187 1.9058 0.1470 H 0 0 0 0 0 0 -4.8790 -1.5787 2.9194 S 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 3 0 0 0 M CHG 1 35 -1 M END > ZINC04006733 > 8.12365 > 7.21582e-05 > 1 > ZINC04006733-1386 $$$$ ZINC04006773 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.1689 3.5802 -2.3720 C 0 0 0 0 0 0 2.1813 2.9971 -0.9977 C 0 0 0 0 0 0 1.6190 3.4659 0.1598 C 0 0 0 0 0 0 1.8906 2.5220 1.2103 C 0 0 0 0 0 0 1.5611 2.4089 2.5821 C 0 0 0 0 0 0 2.0102 1.3160 3.3525 C 0 0 0 0 0 0 2.7980 0.3077 2.7640 C 0 0 0 0 0 0 3.1337 0.3881 1.3995 C 0 0 0 0 0 0 2.6797 1.4805 0.6391 C 0 0 0 0 0 0 2.8320 1.8101 -0.6963 N 0 0 0 0 0 0 3.3433 1.2675 -1.3747 H 0 0 0 0 0 0 0.8111 4.6903 0.2704 C 0 0 0 0 0 0 1.0209 5.7851 1.0475 C 0 0 0 0 0 0 2.2207 5.9851 1.8689 C 0 0 0 0 0 0 3.1976 5.2413 1.9085 O 0 0 0 0 0 0 2.2423 7.0779 2.6335 N 0 0 0 0 0 0 1.3243 8.0640 2.7188 C 0 0 0 0 0 0 1.6561 9.2879 3.8076 S 0 0 0 0 0 0 0.2315 7.9353 1.8866 N 0 0 0 0 0 0 0.0160 6.8613 1.0631 C 0 0 0 0 0 0 -1.0026 6.7928 0.3659 O 0 0 0 0 0 0 -0.8102 9.0004 1.8776 C 0 0 0 0 0 0 -1.9520 8.6875 2.8308 C 0 0 0 0 0 0 -2.2894 9.4492 3.8818 C 0 0 0 0 0 0 1.1547 3.6033 -2.7714 H 0 0 0 0 0 0 2.5467 4.6029 -2.3590 H 0 0 0 0 0 0 2.7883 3.0037 -3.0592 H 0 0 0 0 0 0 0.9598 3.1759 3.0427 H 0 0 0 0 0 0 1.7511 1.2517 4.4002 H 0 0 0 0 0 0 3.1413 -0.5271 3.3591 H 0 0 0 0 0 0 3.7322 -0.3852 0.9433 H 0 0 0 0 0 0 -0.1004 4.6410 -0.3091 H 0 0 0 0 0 0 3.0586 7.1840 3.2155 H 0 0 0 0 0 0 -0.4126 9.9935 2.0874 H 0 0 0 0 0 0 -1.2384 9.1310 0.8817 H 0 0 0 0 0 0 -2.5209 7.7910 2.6243 H 0 0 0 0 0 0 -1.7439 10.3519 4.1189 H 0 0 0 0 0 0 -3.1159 9.1804 4.5234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 32 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 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC04006773 > -5.90183 > 6.29126e-05 > 1 > ZINC04006773-1387 $$$$ ZINC04017233 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3294 -8.3934 -1.1364 C 0 0 0 0 0 0 -2.4293 -6.8860 -1.2513 C 0 0 0 0 0 0 -3.6160 -6.2902 -1.7187 C 0 0 0 0 0 0 -3.7054 -4.8904 -1.8211 C 0 0 0 0 0 0 -2.6170 -4.0739 -1.4585 C 0 0 0 0 0 0 -1.4115 -4.6640 -0.9821 C 0 0 0 0 0 0 -1.3375 -6.0726 -0.8850 C 0 0 0 0 0 0 -0.2164 -3.8930 -0.5762 C 0 0 0 0 0 0 -0.1699 -2.6092 -0.6224 N 0 0 0 0 0 0 0.9499 -2.0102 -0.2361 N 0 0 0 0 0 0 1.1494 -0.6753 -0.2279 C 0 0 0 0 0 0 2.3784 -0.1119 0.2008 C 0 0 0 0 0 0 3.6327 -0.6729 0.6945 C 0 0 0 0 0 0 4.5393 0.3275 0.9819 C 0 0 0 0 0 0 3.9481 1.9386 0.6825 S 0 0 0 0 0 0 2.4053 1.3138 0.1403 C 0 0 0 0 0 0 1.3971 2.1285 -0.2745 N 0 0 0 0 0 0 0.3209 1.4404 -0.6403 C 0 0 0 0 0 0 0.1447 0.1246 -0.6408 N 0 0 0 0 0 0 5.9285 0.1570 1.5064 C 0 0 0 0 0 0 3.9171 -2.1395 0.8727 C 0 0 0 0 0 0 -2.7742 -2.7220 -1.5837 O 0 0 0 0 0 0 -2.6183 -8.7147 -0.1354 H 0 0 0 0 0 0 -2.9853 -8.8842 -1.8563 H 0 0 0 0 0 0 -1.3107 -8.7327 -1.3265 H 0 0 0 0 0 0 -4.4630 -6.8990 -2.0004 H 0 0 0 0 0 0 -4.6168 -4.4352 -2.1806 H 0 0 0 0 0 0 -0.4327 -6.5401 -0.5244 H 0 0 0 0 0 0 0.6498 -4.4572 -0.2266 H 0 0 0 0 0 0 1.7445 -2.5416 0.0854 H 0 0 0 0 0 0 -0.5196 2.0268 -0.9816 H 0 0 0 0 0 0 6.5344 -0.4315 0.8172 H 0 0 0 0 0 0 6.4227 1.1194 1.6424 H 0 0 0 0 0 0 5.9198 -0.3497 2.4715 H 0 0 0 0 0 0 3.8364 -2.6753 -0.0737 H 0 0 0 0 0 0 4.9207 -2.3260 1.2548 H 0 0 0 0 0 0 3.2221 -2.5935 1.5798 H 0 0 0 0 0 0 -1.9823 -2.2615 -1.3127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 16 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 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04017233 > -17.663 > 0.000102816 > 1 > ZINC04017233-1388 $$$$ ZINC04017800 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.8558 -2.2889 0.2755 C 0 0 0 0 0 0 3.8558 -0.7890 0.2926 C 0 0 0 0 0 0 4.8746 -0.1648 -0.1926 N 0 0 0 0 0 0 4.8776 1.1920 -0.2178 N 0 0 0 0 0 0 5.8902 1.9351 -0.6903 C 0 0 0 0 0 0 6.9581 1.4678 -1.0804 O 0 0 0 0 0 0 5.6938 3.4188 -0.6390 C 0 0 0 0 0 0 6.7966 4.2701 -0.4251 C 0 0 0 0 0 0 6.5904 5.6613 -0.4036 C 0 0 0 0 0 0 5.2870 6.1482 -0.6114 C 0 0 0 0 0 0 4.2253 5.3453 -0.8340 N 0 0 0 0 0 0 4.4349 4.0134 -0.8610 C 0 0 0 0 0 0 8.1299 6.9278 -0.0796 Br 0 0 0 0 0 0 2.6942 -0.0984 0.8800 C 0 0 0 0 0 0 2.8183 0.5894 2.1066 C 0 0 0 0 0 0 1.7104 1.2630 2.6561 C 0 0 0 0 0 0 0.4720 1.2531 1.9872 C 0 0 0 0 0 0 0.3352 0.5370 0.7692 C 0 0 0 0 0 0 1.4488 -0.1255 0.2189 C 0 0 0 0 0 0 -0.8666 0.4844 0.1014 O 0 0 0 0 0 0 -1.9921 0.8704 0.8833 C 0 0 0 0 0 0 -1.6696 2.1664 1.6434 C 0 0 0 0 0 0 -0.5870 1.9359 2.5387 O 0 0 0 0 0 0 3.0097 -2.6709 -0.2954 H 0 0 0 0 0 0 4.7670 -2.6848 -0.1755 H 0 0 0 0 0 0 3.7867 -2.6847 1.2887 H 0 0 0 0 0 0 4.0443 1.6273 0.1466 H 0 0 0 0 0 0 7.7878 3.8670 -0.2733 H 0 0 0 0 0 0 5.0915 7.2103 -0.5991 H 0 0 0 0 0 0 3.5605 3.4094 -1.0569 H 0 0 0 0 0 0 3.7661 0.6035 2.6271 H 0 0 0 0 0 0 1.8088 1.7955 3.5910 H 0 0 0 0 0 0 1.3402 -0.6559 -0.7162 H 0 0 0 0 0 0 -2.8466 1.0193 0.2230 H 0 0 0 0 0 0 -2.2546 0.0695 1.5761 H 0 0 0 0 0 0 -1.4133 2.9692 0.9504 H 0 0 0 0 0 0 -2.5365 2.4977 2.2152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04017800 > -7.07545 > 5.8526e-05 > 1 > ZINC04017800-1389 $$$$ ZINC04042552 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.1402 0.4692 -2.8984 C 0 0 0 0 0 0 6.0835 -0.6592 -2.5129 C 0 0 0 0 0 0 6.9863 -1.1643 -3.4732 C 0 0 0 0 0 0 7.8964 -2.1815 -3.1273 C 0 0 0 0 0 0 7.9217 -2.6883 -1.8151 C 0 0 0 0 0 0 7.0266 -2.1898 -0.8518 C 0 0 0 0 0 0 6.0859 -1.1989 -1.2009 C 0 0 0 0 0 0 5.2095 -0.7031 -0.2121 N 0 0 0 0 0 0 4.0266 -1.2353 0.1681 C 0 0 0 0 0 0 3.5045 -0.4499 1.1146 N 0 0 0 0 0 0 4.4179 0.5764 1.2774 N 0 0 0 0 0 0 5.4374 0.4315 0.4862 N 0 0 0 0 0 0 3.3391 -2.5134 -0.3201 C 0 0 0 0 0 0 3.2054 -2.5271 -1.8589 C 0 0 0 0 0 0 4.1043 -3.7472 0.2024 C 0 0 0 0 0 0 1.9946 -2.5173 0.2621 N 0 0 0 0 0 0 0.9300 -3.3472 0.2306 C 0 0 0 0 0 0 0.8968 -4.5668 -0.4822 C 0 0 0 0 0 0 -0.2545 -5.3781 -0.4643 C 0 0 0 0 0 0 -1.3998 -4.9854 0.2693 C 0 0 0 0 0 0 -1.3622 -3.7706 0.9784 C 0 0 0 0 0 0 -0.2117 -2.9605 0.9606 C 0 0 0 0 0 0 -2.5654 -5.7156 0.3417 O 0 0 0 0 0 0 -2.6281 -6.9490 -0.3590 C 0 0 0 0 0 0 9.0484 -3.9209 -1.3869 Cl 0 0 0 0 0 0 5.4207 1.3855 -2.3771 H 0 0 0 0 0 0 5.1706 0.6692 -3.9697 H 0 0 0 0 0 0 4.1104 0.2329 -2.6326 H 0 0 0 0 0 0 6.9943 -0.7674 -4.4785 H 0 0 0 0 0 0 8.5880 -2.5639 -3.8643 H 0 0 0 0 0 0 7.0644 -2.5688 0.1592 H 0 0 0 0 0 0 4.1692 -2.5790 -2.3591 H 0 0 0 0 0 0 2.6425 -3.3799 -2.2282 H 0 0 0 0 0 0 2.6901 -1.6340 -2.2130 H 0 0 0 0 0 0 4.2092 -3.7090 1.2876 H 0 0 0 0 0 0 3.6120 -4.6862 -0.0362 H 0 0 0 0 0 0 5.1017 -3.8210 -0.2203 H 0 0 0 0 0 0 1.9006 -1.7006 0.8629 H 0 0 0 0 0 0 1.7401 -4.9137 -1.0535 H 0 0 0 0 0 0 -0.2315 -6.3000 -1.0235 H 0 0 0 0 0 0 -2.2275 -3.4572 1.5434 H 0 0 0 0 0 0 -0.2195 -2.0347 1.5172 H 0 0 0 0 0 0 -2.5017 -6.8043 -1.4328 H 0 0 0 0 0 0 -1.8766 -7.6518 0.0031 H 0 0 0 0 0 0 -3.6064 -7.4028 -0.2010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC04042552 > 17.7632 > 8.32352e-05 > 1 > ZINC04042552-1390 $$$$ ZINC04082059 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6858 -1.2018 0.3626 C 0 0 0 0 0 0 0.6328 0.2119 0.4411 O 0 0 0 0 0 0 1.7781 0.9042 0.4288 C 0 0 0 0 0 0 2.9053 0.4143 0.3571 O 0 0 0 0 0 0 1.5446 2.4128 0.5216 C 0 0 0 0 0 0 2.7133 3.2637 0.3792 N 0 0 0 0 0 0 3.3738 3.8926 1.4285 C 0 0 0 0 0 0 4.4316 4.6078 0.9306 C 0 0 0 0 0 0 4.4372 4.4317 -0.4920 C 0 0 0 0 0 0 3.3464 3.5719 -0.8180 C 0 0 0 0 0 0 3.0763 3.1950 -2.1475 C 0 0 0 0 0 0 3.8936 3.6739 -3.1879 C 0 0 0 0 0 0 4.9728 4.5281 -2.8924 C 0 0 0 0 0 0 5.2399 4.9017 -1.5592 C 0 0 0 0 0 0 5.4045 5.4479 1.6539 C 0 0 0 0 0 0 5.3150 6.0879 2.8416 C 0 0 0 0 0 0 4.1930 6.2295 3.7522 C 0 0 0 0 0 0 3.0402 5.8105 3.6926 O 0 0 0 0 0 0 4.6846 6.9776 4.7426 N 0 0 0 0 0 0 5.9716 7.3460 4.5880 C 0 0 0 0 0 0 6.8914 8.2669 5.6082 S 0 0 0 0 0 0 6.3440 6.8011 3.4187 N 0 0 0 0 0 0 1.2416 -1.6172 1.2044 H 0 0 0 0 0 0 -0.3228 -1.6142 0.3830 H 0 0 0 0 0 0 1.1668 -1.5219 -0.5628 H 0 0 0 0 0 0 0.8253 2.6970 -0.2464 H 0 0 0 0 0 0 1.0754 2.6280 1.4814 H 0 0 0 0 0 0 3.0313 3.7556 2.4438 H 0 0 0 0 0 0 2.2500 2.5370 -2.3668 H 0 0 0 0 0 0 3.6943 3.3865 -4.2111 H 0 0 0 0 0 0 5.6001 4.8966 -3.6925 H 0 0 0 0 0 0 6.0705 5.5568 -1.3475 H 0 0 0 0 0 0 6.3610 5.5054 1.1557 H 0 0 0 0 0 0 4.1441 7.2601 5.5432 H 0 0 0 0 0 0 7.2666 6.8984 3.0223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 M END > ZINC04082059 > 6.59869 > 6.37264e-05 > 1 > ZINC04082059-1391 $$$$ ZINC04091542 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.3977 4.6260 -0.4746 C 0 0 0 0 0 0 0.5200 3.4249 -0.3245 C 0 0 0 0 0 0 0.8296 2.0951 -0.3799 C 0 0 0 0 0 0 -0.3740 1.3735 -0.1655 C 0 0 0 0 0 0 -1.4054 2.2601 0.0132 C 0 0 0 0 0 0 -0.8463 3.5324 -0.0828 N 0 0 0 0 0 0 -1.5455 4.7496 0.0456 C 0 0 0 0 0 0 -1.8045 5.2782 1.3260 C 0 0 0 0 0 0 -2.5030 6.4953 1.4538 C 0 0 0 0 0 0 -2.9408 7.1806 0.3033 C 0 0 0 0 0 0 -2.6821 6.6501 -0.9761 C 0 0 0 0 0 0 -1.9839 5.4331 -1.1062 C 0 0 0 0 0 0 -3.7941 8.6704 0.4610 Cl 0 0 0 0 0 0 -2.8696 2.0369 0.2666 C 0 0 0 0 0 0 -0.4371 -0.0958 -0.1485 C 0 0 0 0 0 0 -1.5302 -0.7360 0.0642 N 0 0 0 0 0 0 -1.4659 -2.0889 0.0566 N 0 0 0 0 0 0 -2.5029 -2.9116 0.2573 C 0 0 0 0 0 0 -3.6516 -2.5309 0.4751 O 0 0 0 0 0 0 -2.1914 -4.4118 0.2030 C 0 0 0 0 0 0 -0.8107 -4.6559 -0.0601 O 0 0 0 0 0 0 1.1016 5.2191 -1.3400 H 0 0 0 0 0 0 1.3424 5.2623 0.4090 H 0 0 0 0 0 0 2.4389 4.3336 -0.6104 H 0 0 0 0 0 0 1.8151 1.6872 -0.5524 H 0 0 0 0 0 0 -1.4676 4.7474 2.2045 H 0 0 0 0 0 0 -2.7043 6.9038 2.4331 H 0 0 0 0 0 0 -3.0208 7.1770 -1.8559 H 0 0 0 0 0 0 -1.7847 5.0201 -2.0845 H 0 0 0 0 0 0 -3.0201 1.5491 1.2299 H 0 0 0 0 0 0 -3.4476 2.9597 0.2674 H 0 0 0 0 0 0 -3.2959 1.3886 -0.4993 H 0 0 0 0 0 0 0.4926 -0.6394 -0.3245 H 0 0 0 0 0 0 -0.5702 -2.5285 -0.1131 H 0 0 0 0 0 0 -2.4739 -4.8642 1.1543 H 0 0 0 0 0 0 -2.8042 -4.8702 -0.5740 H 0 0 0 0 0 0 -0.6768 -5.5922 -0.0824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 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 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 30 1 0 0 0 14 31 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 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04091542 > 12.2188 > 4.55773e-05 > 1 > ZINC04091542-1392 $$$$ ZINC04102756 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.7239 2.2378 -0.3267 C 0 0 0 0 0 0 -1.7639 1.5274 0.4370 O 0 0 0 0 0 0 -0.6863 1.0502 -0.3567 C 0 0 0 0 0 0 0.1944 0.1695 0.5382 C 0 0 0 0 0 0 -0.6168 -0.8535 1.1800 N 0 0 0 0 0 0 -0.9104 -1.9997 0.4288 C 0 0 0 0 0 0 -2.0563 -2.3982 -0.2222 C 0 0 0 0 0 0 -1.8296 -3.6003 -0.8893 N 0 0 0 0 0 0 -0.5761 -3.9514 -0.6259 C 0 0 0 0 0 0 0.0419 -2.9822 0.1993 N 0 0 0 0 0 0 1.3304 -3.0983 0.6250 C 0 0 0 0 0 0 2.0745 -4.1873 0.2405 C 0 0 0 0 0 0 1.5057 -5.1828 -0.5901 C 0 0 0 0 0 0 0.2014 -5.0724 -1.0189 C 0 0 0 0 0 0 3.7061 -4.3415 0.7719 Cl 0 0 0 0 0 0 -3.3661 -1.7416 -0.3070 C 0 0 0 0 0 0 -3.8841 -1.0218 0.7918 C 0 0 0 0 0 0 -5.1290 -0.3688 0.6994 C 0 0 0 0 0 0 -5.8677 -0.4320 -0.4980 C 0 0 0 0 0 0 -5.3640 -1.1535 -1.5958 C 0 0 0 0 0 0 -4.1200 -1.8076 -1.4989 C 0 0 0 0 0 0 -7.0699 0.2010 -0.6033 O 0 0 0 0 0 0 -2.2784 3.1046 -0.8165 H 0 0 0 0 0 0 -3.1749 1.5978 -1.0868 H 0 0 0 0 0 0 -3.5219 2.5920 0.3258 H 0 0 0 0 0 0 -0.1097 1.8830 -0.7618 H 0 0 0 0 0 0 -1.0624 0.4679 -1.2002 H 0 0 0 0 0 0 1.0038 -0.2723 -0.0444 H 0 0 0 0 0 0 0.6589 0.7817 1.3126 H 0 0 0 0 0 0 -1.4747 -0.3722 1.4366 H 0 0 0 0 0 0 1.6943 -2.3053 1.2671 H 0 0 0 0 0 0 2.1018 -6.0406 -0.8882 H 0 0 0 0 0 0 -0.2540 -5.8248 -1.6522 H 0 0 0 0 0 0 -3.3261 -0.9716 1.7145 H 0 0 0 0 0 0 -5.5020 0.1782 1.5524 H 0 0 0 0 0 0 -5.9317 -1.2072 -2.5133 H 0 0 0 0 0 0 -3.7372 -2.3604 -2.3445 H 0 0 0 0 0 0 -7.3528 0.6158 0.1966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04102756 > 20.9143 > 4.72753e-05 > 1 > ZINC04102756-1393 $$$$ ZINC04102756 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.7532 2.2121 -0.1865 C 0 0 0 0 0 0 -1.7758 1.3955 0.4388 O 0 0 0 0 0 0 -0.7037 1.0655 -0.4332 C 0 0 0 0 0 0 0.2740 0.1905 0.3624 C 0 0 0 0 0 0 -0.4596 -0.8250 1.1042 N 0 0 0 0 0 0 -0.8493 -1.9659 0.4084 C 0 0 0 0 0 0 -2.0292 -2.3686 -0.1867 C 0 0 0 0 0 0 -0.5637 -3.9969 -0.5224 C 0 0 0 0 0 0 0.0026 -3.0190 0.1641 N 0 0 0 0 0 0 1.3075 -3.1017 0.5923 C 0 0 0 0 0 0 2.0266 -4.2326 0.2712 C 0 0 0 0 0 0 1.4130 -5.2747 -0.4775 C 0 0 0 0 0 0 0.0942 -5.1631 -0.8831 C 0 0 0 0 0 0 3.6641 -4.3856 0.7787 Cl 0 0 0 0 0 0 -3.3415 -1.7303 -0.2914 C 0 0 0 0 0 0 -3.9021 -1.0737 0.8258 C 0 0 0 0 0 0 -5.1621 -0.4508 0.7311 C 0 0 0 0 0 0 -5.8694 -0.4806 -0.4860 C 0 0 0 0 0 0 -5.3178 -1.1338 -1.6031 C 0 0 0 0 0 0 -4.0594 -1.7584 -1.5078 C 0 0 0 0 0 0 -7.0859 0.1196 -0.6001 O 0 0 0 0 0 0 -2.3241 3.1563 -0.5248 H 0 0 0 0 0 0 -3.2039 1.7052 -1.0411 H 0 0 0 0 0 0 -3.5488 2.4405 0.5228 H 0 0 0 0 0 0 -0.2019 1.9629 -0.7994 H 0 0 0 0 0 0 -1.0836 0.5210 -1.2994 H 0 0 0 0 0 0 1.0215 -0.2497 -0.2991 H 0 0 0 0 0 0 0.8127 0.8125 1.0795 H 0 0 0 0 0 0 -1.2737 -0.3108 1.4420 H 0 0 0 0 0 0 1.6838 -2.2634 1.1745 H 0 0 0 0 0 0 1.9916 -6.1628 -0.7221 H 0 0 0 0 0 0 -0.4096 -5.9417 -1.4487 H 0 0 0 0 0 0 -3.3679 -1.0392 1.7645 H 0 0 0 0 0 0 -5.5736 0.0502 1.5958 H 0 0 0 0 0 0 -5.8638 -1.1476 -2.5363 H 0 0 0 0 0 0 -3.6487 -2.2357 -2.3849 H 0 0 0 0 0 0 -7.4068 0.5293 0.1896 H 0 0 0 0 0 0 -1.8230 -3.6277 -0.7615 N 0 3 0 0 0 0 -2.5429 -4.1520 -1.2396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 15 1 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 38 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 14 1 0 0 0 12 13 2 0 0 0 12 31 1 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04102756 > 29.3578 > 8.44506e-05 > 1 > ZINC04102756-1394 $$$$ ZINC04103961 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.1909 5.0473 -1.2702 H 0 0 0 0 0 0 -1.5162 4.0951 -1.3823 N 0 0 0 0 0 0 -0.8281 3.3298 -0.5981 C 0 0 0 0 0 0 -0.9844 1.8819 -0.4628 C 0 0 0 0 0 0 -1.9278 1.2760 -1.2347 C 0 0 0 0 0 0 -2.2550 -0.1541 -1.3757 C 0 0 0 0 0 0 -1.3078 -1.0407 -1.9329 C 0 0 0 0 0 0 -1.6191 -2.4015 -2.1129 C 0 0 0 0 0 0 -2.8897 -2.8842 -1.7503 C 0 0 0 0 0 0 -3.8477 -2.0042 -1.2128 C 0 0 0 0 0 0 -3.5391 -0.6394 -1.0290 C 0 0 0 0 0 0 -4.5895 0.2916 -0.4496 C 0 0 0 0 0 0 -0.1390 1.1261 0.5075 C 0 0 0 0 0 0 -0.2731 -0.0769 0.7208 O 0 0 0 0 0 0 0.8437 1.8220 1.2251 N 0 0 0 0 0 0 0.9588 3.1019 1.0678 C 0 0 0 0 0 0 0.1702 3.8660 0.2131 N 0 0 0 0 0 0 0.4217 5.1819 0.1843 N 0 0 0 0 0 0 1.3779 5.5159 0.9693 C 0 0 0 0 0 0 2.1254 4.2029 1.8838 S 0 0 0 0 0 0 1.8824 6.9185 1.1583 C 0 0 0 0 0 0 1.0598 7.6779 2.2135 C 0 0 0 0 0 0 1.5579 9.1128 2.4260 C 0 0 0 0 0 0 -2.5061 1.8903 -1.9105 H 0 0 0 0 0 0 -0.3322 -0.6758 -2.2186 H 0 0 0 0 0 0 -0.8831 -3.0729 -2.5301 H 0 0 0 0 0 0 -3.1310 -3.9282 -1.8874 H 0 0 0 0 0 0 -4.8221 -2.3842 -0.9428 H 0 0 0 0 0 0 -4.8573 1.0599 -1.1754 H 0 0 0 0 0 0 -5.4968 -0.2478 -0.1777 H 0 0 0 0 0 0 -4.2082 0.7817 0.4467 H 0 0 0 0 0 0 2.9325 6.8941 1.4520 H 0 0 0 0 0 0 1.8448 7.4494 0.2060 H 0 0 0 0 0 0 0.0102 7.7061 1.9148 H 0 0 0 0 0 0 1.0934 7.1450 3.1653 H 0 0 0 0 0 0 0.9564 9.6259 3.1771 H 0 0 0 0 0 0 2.5938 9.1272 2.7667 H 0 0 0 0 0 0 1.4999 9.6932 1.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04103961 > 32.6272 > 0.000124967 > 1 > ZINC04103961-1395 $$$$ ZINC04104004 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.1068 0.7053 -0.8026 H 0 0 0 0 0 0 3.4363 -0.0530 -0.8386 N 0 0 0 0 0 0 2.2553 0.4324 -0.6305 C 0 0 0 0 0 0 1.0088 -0.3331 -0.6062 C 0 0 0 0 0 0 1.0894 -1.6739 -0.8314 C 0 0 0 0 0 0 0.0223 -2.6783 -0.9684 C 0 0 0 0 0 0 0.0164 -3.8004 -0.1141 C 0 0 0 0 0 0 -0.9759 -4.7917 -0.2467 C 0 0 0 0 0 0 -1.9617 -4.6730 -1.2444 C 0 0 0 0 0 0 -1.9508 -3.5657 -2.1132 C 0 0 0 0 0 0 -0.9576 -2.5757 -1.9805 C 0 0 0 0 0 0 -3.1763 -5.8865 -1.4069 Cl 0 0 0 0 0 0 -0.2840 0.3562 -0.3213 C 0 0 0 0 0 0 -1.3504 -0.2423 -0.1984 O 0 0 0 0 0 0 -0.2820 1.7487 -0.1637 N 0 0 0 0 0 0 0.8412 2.3915 -0.2053 C 0 0 0 0 0 0 2.0822 1.7976 -0.4113 N 0 0 0 0 0 0 3.1429 2.6151 -0.4121 N 0 0 0 0 0 0 2.8200 3.8419 -0.2235 C 0 0 0 0 0 0 1.0954 4.1622 -0.0120 S 0 0 0 0 0 0 3.7909 4.9956 -0.1728 C 0 0 0 0 0 0 4.7766 4.8308 0.9967 C 0 0 0 0 0 0 4.5265 5.1515 -1.5148 C 0 0 0 0 0 0 2.0660 -2.0987 -1.0186 H 0 0 0 0 0 0 0.7719 -3.9002 0.6518 H 0 0 0 0 0 0 -0.9813 -5.6446 0.4156 H 0 0 0 0 0 0 -2.7041 -3.4773 -2.8819 H 0 0 0 0 0 0 -0.9533 -1.7312 -2.6540 H 0 0 0 0 0 0 3.2276 5.9138 0.0006 H 0 0 0 0 0 0 5.4482 5.6870 1.0657 H 0 0 0 0 0 0 4.2529 4.7510 1.9504 H 0 0 0 0 0 0 5.3937 3.9384 0.8815 H 0 0 0 0 0 0 3.8258 5.2987 -2.3380 H 0 0 0 0 0 0 5.1929 6.0144 -1.4975 H 0 0 0 0 0 0 5.1319 4.2742 -1.7474 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC04104004 > 28.7824 > 9.3158e-05 > 1 > ZINC04104004-1396 $$$$ ZINC04108772 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.8022 7.2663 -1.0206 C 0 0 0 0 0 0 -4.0025 5.9141 -0.3316 C 0 0 0 0 0 0 -2.7972 5.1718 -0.4053 O 0 0 0 0 0 0 -2.7477 3.9367 0.1326 C 0 0 0 0 0 0 -3.6947 3.4258 0.7315 O 0 0 0 0 0 0 -1.4106 3.3106 -0.0289 C 0 0 0 0 0 0 -1.2537 1.9606 -0.0394 C 0 0 0 0 0 0 0.0791 1.3711 -0.2434 C 0 0 0 0 0 0 0.2917 0.1945 -0.5183 O 0 0 0 0 0 0 1.1219 2.2049 -0.1237 N 0 0 0 0 0 0 1.0793 3.5961 0.3034 C 0 0 0 0 0 0 -0.2304 4.2737 -0.1093 C 0 0 0 0 0 0 -2.3640 1.1456 -0.0468 O 0 0 0 0 0 0 -2.3414 0.0379 0.8513 C 0 0 0 0 0 0 -3.7236 -0.3249 1.3655 C 0 0 0 0 0 0 -3.8591 -1.3364 2.3400 C 0 0 0 0 0 0 -5.1337 -1.6871 2.8279 C 0 0 0 0 0 0 -6.2788 -1.0268 2.3412 C 0 0 0 0 0 0 -6.1494 -0.0191 1.3669 C 0 0 0 0 0 0 -4.8765 0.3289 0.8785 C 0 0 0 0 0 0 -7.7931 0.9238 0.6692 Br 0 0 0 0 0 0 -3.5348 7.1352 -2.0693 H 0 0 0 0 0 0 -4.7154 7.8600 -0.9800 H 0 0 0 0 0 0 -3.0090 7.8382 -0.5387 H 0 0 0 0 0 0 -4.8089 5.3603 -0.8151 H 0 0 0 0 0 0 -4.2847 6.0606 0.7121 H 0 0 0 0 0 0 2.0251 1.7882 -0.2911 H 0 0 0 0 0 0 1.1751 3.6125 1.3903 H 0 0 0 0 0 0 1.9370 4.1375 -0.0976 H 0 0 0 0 0 0 -0.3951 5.1498 0.5205 H 0 0 0 0 0 0 -0.1614 4.6313 -1.1377 H 0 0 0 0 0 0 -1.9303 -0.8343 0.3416 H 0 0 0 0 0 0 -1.7076 0.2430 1.7166 H 0 0 0 0 0 0 -2.9824 -1.8454 2.7148 H 0 0 0 0 0 0 -5.2335 -2.4615 3.5745 H 0 0 0 0 0 0 -7.2586 -1.2901 2.7114 H 0 0 0 0 0 0 -4.7939 1.1051 0.1321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 M END > ZINC04108772 > 2.00299 > 0.000125433 > 1 > ZINC04108772-1397 $$$$ ZINC04119260 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.8577 0.8363 0.9004 C 0 0 0 0 0 0 -2.9470 1.9204 0.3737 C 0 0 0 0 0 0 -1.5188 1.9639 0.4327 C 0 0 0 0 0 0 -1.1450 3.1360 -0.1506 C 0 0 0 0 0 0 -2.2210 3.8223 -0.6041 O 0 0 0 0 0 0 -3.3214 3.0759 -0.2750 C 0 0 0 0 0 0 -4.6559 3.6014 -0.6442 C 0 0 0 0 0 0 -5.6874 2.9828 -0.3929 O 0 0 0 0 0 0 -4.6403 4.7837 -1.2720 N 0 0 0 0 0 0 -5.7932 5.5930 -1.6688 C 0 0 0 0 0 0 -6.8586 5.8606 -0.6017 C 0 0 0 0 0 0 -6.4958 5.9628 0.7623 C 0 0 0 0 0 0 -7.4665 6.2244 1.7480 C 0 0 0 0 0 0 -8.8122 6.4014 1.3792 C 0 0 0 0 0 0 -9.1813 6.3243 0.0235 C 0 0 0 0 0 0 -8.2137 6.0622 -0.9664 C 0 0 0 0 0 0 -8.7217 6.0184 -2.6185 Cl 0 0 0 0 0 0 0.2116 3.7136 -0.3510 C 0 0 0 0 0 0 1.2309 2.9797 0.5442 C 0 0 0 0 0 0 0.9889 1.4504 0.6312 C 0 0 0 0 0 0 -0.4632 1.0734 0.9737 C 0 0 0 0 0 0 -0.7048 0.0651 1.6328 O 0 0 0 0 0 0 -4.4596 0.4231 0.0906 H 0 0 0 0 0 0 -3.2967 0.0214 1.3565 H 0 0 0 0 0 0 -4.5350 1.2452 1.6506 H 0 0 0 0 0 0 -3.7208 5.1648 -1.4337 H 0 0 0 0 0 0 -5.4369 6.5524 -2.0436 H 0 0 0 0 0 0 -6.2450 5.0783 -2.5169 H 0 0 0 0 0 0 -5.4675 5.8318 1.0645 H 0 0 0 0 0 0 -7.1777 6.2861 2.7875 H 0 0 0 0 0 0 -9.5597 6.5998 2.1334 H 0 0 0 0 0 0 -10.2126 6.4698 -0.2624 H 0 0 0 0 0 0 0.2109 4.7830 -0.1367 H 0 0 0 0 0 0 0.4924 3.6024 -1.3990 H 0 0 0 0 0 0 1.1527 3.3831 1.5550 H 0 0 0 0 0 0 2.2476 3.1923 0.2134 H 0 0 0 0 0 0 1.6495 1.0069 1.3761 H 0 0 0 0 0 0 1.2322 0.9827 -0.3225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 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 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 M END > ZINC04119260 > 12.6437 > 8.56323e-05 > 1 > ZINC04119260-1398 $$$$ ZINC04121991 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.8637 0.2068 2.3739 H 0 0 0 0 0 0 -0.0611 -0.0066 2.0372 N 0 0 0 0 0 0 -0.0105 -0.7803 0.9994 C 0 0 0 0 0 0 1.2132 -1.2919 0.3782 C 0 0 0 0 0 0 2.4128 -0.9490 0.9237 C 0 0 0 0 0 0 3.7572 -1.3364 0.6237 C 0 0 0 0 0 0 4.7847 -0.5207 0.2278 C 0 0 0 0 0 0 6.0167 -1.2219 0.0707 C 0 0 0 0 0 0 5.9123 -2.5547 0.3747 C 0 0 0 0 0 0 4.2960 -2.9791 0.8690 S 0 0 0 0 0 0 1.1319 -2.1569 -0.8351 C 0 0 0 0 0 0 2.1261 -2.5490 -1.4427 O 0 0 0 0 0 0 -0.1305 -2.5216 -1.3179 N 0 0 0 0 0 0 -1.1904 -2.0593 -0.7350 C 0 0 0 0 0 0 -1.1795 -1.2116 0.3682 N 0 0 0 0 0 0 -2.3770 -0.8264 0.8262 N 0 0 0 0 0 0 -3.3512 -1.3224 0.1585 C 0 0 0 0 0 0 -2.9038 -2.3767 -1.1846 S 0 0 0 0 0 0 -4.8132 -1.0720 0.4371 C 0 0 0 0 0 0 -5.1631 0.4239 0.2810 C 0 0 0 0 0 0 -6.6501 0.6855 0.5742 C 0 0 0 0 0 0 -7.0404 0.1733 1.9699 C 0 0 0 0 0 0 -6.6958 -1.3157 2.1336 C 0 0 0 0 0 0 -5.2088 -1.5784 1.8412 C 0 0 0 0 0 0 2.4062 -0.3162 1.7961 H 0 0 0 0 0 0 4.6959 0.5393 0.0390 H 0 0 0 0 0 0 6.9230 -0.7293 -0.2515 H 0 0 0 0 0 0 6.6807 -3.3137 0.3438 H 0 0 0 0 0 0 -5.4015 -1.6284 -0.2941 H 0 0 0 0 0 0 -4.5532 1.0236 0.9596 H 0 0 0 0 0 0 -4.9239 0.7648 -0.7275 H 0 0 0 0 0 0 -7.2658 0.1958 -0.1817 H 0 0 0 0 0 0 -6.8612 1.7529 0.4983 H 0 0 0 0 0 0 -8.1064 0.3301 2.1400 H 0 0 0 0 0 0 -6.5192 0.7551 2.7318 H 0 0 0 0 0 0 -7.3139 -1.9115 1.4605 H 0 0 0 0 0 0 -6.9387 -1.6437 3.1451 H 0 0 0 0 0 0 -5.0018 -2.6459 1.9302 H 0 0 0 0 0 0 -4.6012 -1.0843 2.6021 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 15 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 25 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 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 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04121991 > 47.5637 > 0.00010897 > 1 > ZINC04121991-1399 $$$$ ZINC04128563 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9272 4.5697 0.0773 C 0 0 0 0 0 0 -0.7895 3.5737 0.0454 C 0 0 0 0 0 0 0.5549 4.0337 0.0237 C 0 0 0 0 0 0 1.5968 3.1351 -0.0053 C 0 0 0 0 0 0 1.2993 1.8094 -0.0124 N 0 0 0 0 0 0 -0.0470 1.3841 0.0097 C 0 0 0 0 0 0 -1.0605 2.2706 0.0380 N 0 0 0 0 0 0 0.0223 0.0161 -0.0049 C 0 0 0 0 0 0 1.4076 -0.2956 -0.0350 C 0 0 0 0 0 0 2.1871 0.7550 -0.0400 N 0 0 0 0 0 0 1.9791 -1.5627 -0.0587 N 0 0 0 0 0 0 -1.1146 -0.8277 0.0090 N 0 0 0 0 0 0 -0.9281 -2.0590 -0.0045 N 0 0 0 0 0 0 -2.0697 -2.8968 0.0096 C 0 0 0 0 0 0 -3.3987 -2.4030 0.0369 C 0 0 0 0 0 0 -4.4875 -3.2973 0.0496 C 0 0 0 0 0 0 -4.2610 -4.6862 0.0351 C 0 0 0 0 0 0 -2.9444 -5.1827 0.0079 C 0 0 0 0 0 0 -1.8540 -4.2906 -0.0048 C 0 0 0 0 0 0 -5.5952 -5.7788 0.0506 Cl 0 0 0 0 0 0 3.0531 3.5601 -0.0296 C 0 0 0 0 0 0 -1.8944 5.2118 -0.8027 H 0 0 0 0 0 0 -2.8918 4.0607 0.0911 H 0 0 0 0 0 0 -1.8599 5.1944 0.9678 H 0 0 0 0 0 0 0.7617 5.0997 0.0300 H 0 0 0 0 0 0 1.4043 -2.3910 -0.0563 H 0 0 0 0 0 0 2.9804 -1.6766 -0.0800 H 0 0 0 0 0 0 -3.5983 -1.3411 0.0485 H 0 0 0 0 0 0 -5.4982 -2.9175 0.0704 H 0 0 0 0 0 0 -2.7724 -6.2488 -0.0031 H 0 0 0 0 0 0 -0.8468 -4.6805 -0.0256 H 0 0 0 0 0 0 3.5413 3.1758 -0.9257 H 0 0 0 0 0 0 3.1547 4.6449 -0.0210 H 0 0 0 0 0 0 3.5757 3.1586 0.8392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04128563 > -21.4548 > 0.000126166 > 1 > ZINC04128563-1400 $$$$ ZINC04128927 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4144 2.5345 -4.6974 C 0 0 0 0 0 0 3.4714 2.2080 -3.5532 C 0 0 0 0 0 0 3.9427 2.3324 -2.3738 N 0 0 0 0 0 0 3.1717 2.1513 -1.2269 C 0 0 0 0 0 0 1.9009 1.6770 -1.2813 C 0 0 0 0 0 0 1.1226 1.5940 -0.0360 C 0 0 0 0 0 0 1.7920 1.9391 1.0789 N 0 0 0 0 0 0 3.1115 2.3894 1.0939 C 0 0 0 0 0 0 3.7704 2.5015 -0.0133 N 0 0 0 0 0 0 3.7089 2.7748 2.7777 S 0 0 0 0 0 0 2.3054 2.3753 3.8609 C 0 0 0 0 0 0 -0.0595 1.2618 0.0484 O 0 0 0 0 0 0 1.2529 1.2821 -2.6036 C 0 0 1 0 0 0 0.2982 1.8091 -2.6359 H 0 0 0 0 0 0 2.0598 1.7513 -3.8292 C 0 0 0 0 0 0 1.4670 1.8136 -5.0531 C 0 0 0 0 0 0 0.1857 1.4349 -5.2102 O 0 0 0 0 0 0 2.1346 2.2675 -6.1683 O 0 0 0 0 0 0 1.4282 2.3046 -7.4024 C 0 0 0 0 0 0 0.9944 -0.2009 -2.6534 C 0 0 0 0 0 0 -0.2167 -0.8371 -2.5538 C 0 0 0 0 0 0 -0.1149 -2.2568 -2.6284 C 0 0 0 0 0 0 1.1763 -2.6880 -2.7818 C 0 0 0 0 0 0 2.2952 -1.3547 -2.8329 S 0 0 0 0 0 0 5.4301 2.6874 -4.3307 H 0 0 0 0 0 0 4.4438 1.7145 -5.4146 H 0 0 0 0 0 0 4.1013 3.4489 -5.2003 H 0 0 0 0 0 0 1.4394 2.9931 3.6217 H 0 0 0 0 0 0 2.0350 1.3224 3.7760 H 0 0 0 0 0 0 2.5794 2.5689 4.8980 H 0 0 0 0 0 0 1.2773 1.8774 1.9381 H 0 0 0 0 0 0 -0.0139 1.4570 -6.1307 H 0 0 0 0 0 0 0.5622 2.9662 -7.3484 H 0 0 0 0 0 0 2.0874 2.6894 -8.1806 H 0 0 0 0 0 0 1.1052 1.3084 -7.7084 H 0 0 0 0 0 0 -1.1629 -0.3316 -2.4237 H 0 0 0 0 0 0 -0.9809 -2.8996 -2.5637 H 0 0 0 0 0 0 1.5424 -3.7010 -2.8625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 2 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC04128927 > 13_R_20_5_15_14 > 8.52424 > 9.20891e-05 > 1 > 13_R_20_5_15_14 > 13_R_20_5_15_14 > ZINC04128927-1401 $$$$ ZINC04128927 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4035 2.5645 -4.5927 C 0 0 0 0 0 0 3.4252 2.2201 -3.4837 C 0 0 0 0 0 0 3.8548 2.3506 -2.2865 N 0 0 0 0 0 0 3.0279 2.1325 -1.1903 C 0 0 0 0 0 0 1.7766 1.6422 -1.2738 C 0 0 0 0 0 0 0.9904 1.5365 -0.0272 C 0 0 0 0 0 0 1.6226 1.9006 1.1748 N 0 0 0 0 0 0 2.8464 2.3404 1.1612 C 0 0 0 0 0 0 3.5979 2.4894 0.0085 N 0 0 0 0 0 0 3.8181 2.8480 2.6053 S 0 0 0 0 0 0 2.6274 2.5504 3.9397 C 0 0 0 0 0 0 -0.1798 1.1555 -0.0298 O 0 0 0 0 0 0 1.1727 1.2617 -2.6206 C 0 0 1 0 0 0 0.2223 1.7936 -2.6815 H 0 0 0 0 0 0 2.0275 1.7425 -3.8128 C 0 0 0 0 0 0 1.4819 1.8027 -5.0588 C 0 0 0 0 0 0 0.2110 1.4138 -5.2667 O 0 0 0 0 0 0 2.1871 2.2678 -6.1460 O 0 0 0 0 0 0 1.5289 2.2999 -7.4069 C 0 0 0 0 0 0 0.9121 -0.2191 -2.6959 C 0 0 0 0 0 0 -0.3051 -0.8498 -2.7453 C 0 0 0 0 0 0 -0.2009 -2.2702 -2.8030 C 0 0 0 0 0 0 1.0974 -2.7068 -2.7967 C 0 0 0 0 0 0 2.2201 -1.3782 -2.7165 S 0 0 0 0 0 0 5.4038 2.7310 -4.1916 H 0 0 0 0 0 0 4.4700 1.7475 -5.3109 H 0 0 0 0 0 0 4.0944 3.4755 -5.1044 H 0 0 0 0 0 0 1.7313 3.1532 3.7902 H 0 0 0 0 0 0 2.3369 1.4998 3.9614 H 0 0 0 0 0 0 3.0650 2.8104 4.9028 H 0 0 0 0 0 0 4.5469 2.8293 -0.0003 H 0 0 0 0 0 0 0.0453 1.4409 -6.1938 H 0 0 0 0 0 0 0.6547 2.9524 -7.3858 H 0 0 0 0 0 0 2.2139 2.6930 -8.1582 H 0 0 0 0 0 0 1.2285 1.3010 -7.7268 H 0 0 0 0 0 0 -1.2584 -0.3414 -2.7374 H 0 0 0 0 0 0 -1.0708 -2.9098 -2.8426 H 0 0 0 0 0 0 1.4659 -3.7217 -2.8275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 2 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC04128927 > 13_R_20_5_15_14 > 15.1952 > 6.77524e-05 > 1 > 13_R_20_5_15_14 > 13_R_20_5_15_14 > ZINC04128927-1402 $$$$ ZINC04128927 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4507 2.4947 -4.6332 C 0 0 0 0 0 0 3.4884 2.1785 -3.4985 C 0 0 0 0 0 0 3.9397 2.3643 -2.3203 N 0 0 0 0 0 0 3.1631 2.1664 -1.1784 C 0 0 0 0 0 0 1.8683 1.6300 -1.2347 C 0 0 0 0 0 0 1.2006 1.4753 -0.0080 C 0 0 0 0 0 0 1.7588 1.8417 1.1493 N 0 0 0 0 0 0 2.9844 2.3432 1.0772 C 0 0 0 0 0 0 3.7159 2.5207 -0.0116 N 0 0 0 0 0 0 3.7606 2.8383 2.6048 S 0 0 0 0 0 0 2.4755 2.4491 3.8268 C 0 0 0 0 0 0 -0.0385 0.9157 0.0358 O 0 0 0 0 0 0 1.2621 1.2531 -2.5770 C 0 0 1 0 0 0 0.3334 1.8227 -2.6396 H 0 0 0 0 0 0 2.0959 1.6758 -3.7987 C 0 0 0 0 0 0 1.5509 1.6481 -5.0477 C 0 0 0 0 0 0 0.2807 1.2453 -5.2330 O 0 0 0 0 0 0 2.2527 2.0502 -6.1617 O 0 0 0 0 0 0 1.6031 1.9825 -7.4260 C 0 0 0 0 0 0 0.9292 -0.2142 -2.5989 C 0 0 0 0 0 0 -0.3045 -0.7878 -2.7801 C 0 0 0 0 0 0 -0.2765 -2.2116 -2.7210 C 0 0 0 0 0 0 0.9807 -2.7071 -2.4982 C 0 0 0 0 0 0 2.1599 -1.4329 -2.3658 S 0 0 0 0 0 0 5.4478 2.7150 -4.2491 H 0 0 0 0 0 0 4.5419 1.6434 -5.3076 H 0 0 0 0 0 0 4.1119 3.3681 -5.1899 H 0 0 0 0 0 0 1.5666 3.0122 3.6143 H 0 0 0 0 0 0 2.2382 1.3854 3.8025 H 0 0 0 0 0 0 2.8177 2.7062 4.8282 H 0 0 0 0 0 0 -0.1232 0.2986 -0.6755 H 0 0 0 0 0 0 0.1054 1.2525 -6.1595 H 0 0 0 0 0 0 0.7230 2.6265 -7.4594 H 0 0 0 0 0 0 2.2900 2.3254 -8.1999 H 0 0 0 0 0 0 1.3141 0.9598 -7.6733 H 0 0 0 0 0 0 -1.2187 -0.2386 -2.9574 H 0 0 0 0 0 0 -1.1664 -2.8130 -2.8439 H 0 0 0 0 0 0 1.2919 -3.7387 -2.4079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 M END > ZINC04128927 > 13_S_20_15_5_14 > -88.922 > 4.57101e-05 > 1 > 13_S_20_15_5_14 > 13_S_20_15_5_14 > ZINC04128927-1403 $$$$ ZINC04131393 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.5467 -0.8758 -5.7081 C 0 0 0 0 0 0 -3.3744 -0.2261 -4.4081 N 0 0 0 0 0 0 -2.6182 -0.8753 -3.3959 C 0 0 0 0 0 0 -2.4667 -0.2603 -2.2015 C 0 0 0 0 0 0 -3.0707 1.0390 -1.9096 C 0 0 0 0 0 0 -2.9845 1.5922 -0.8173 O 0 0 0 0 0 0 -3.7482 1.5610 -2.9489 N 0 0 0 0 0 0 -4.1758 2.4598 -2.8028 H 0 0 0 0 0 0 -3.9295 1.0046 -4.1752 C 0 0 0 0 0 0 -4.5795 1.6090 -5.0255 O 0 0 0 0 0 0 -1.6759 -1.0859 -1.4050 N 0 0 0 0 0 0 -1.4277 -2.1719 -2.1816 C 0 0 0 0 0 0 -1.9689 -2.1013 -3.4033 N 0 0 0 0 0 0 -0.4739 -3.5474 -1.6149 S 0 0 0 0 0 0 -0.5388 -4.6017 -3.0907 C 0 0 0 0 0 0 0.2255 -5.8914 -2.8851 C 0 0 0 0 0 0 -0.3378 -7.1081 -2.8303 C 0 0 0 0 0 0 -1.2093 -0.8345 -0.0449 C 0 0 0 0 0 0 0.0211 0.0608 -0.0348 C 0 0 0 0 0 0 1.2599 -0.4230 -0.5099 C 0 0 0 0 0 0 2.3969 0.4085 -0.5040 C 0 0 0 0 0 0 2.3025 1.7276 -0.0202 C 0 0 0 0 0 0 1.0725 2.2133 0.4606 C 0 0 0 0 0 0 -0.0632 1.3817 0.4565 C 0 0 0 0 0 0 0.9366 4.1037 1.1555 Br 0 0 0 0 0 0 -4.6063 -0.9972 -5.9371 H 0 0 0 0 0 0 -3.0978 -0.2707 -6.4968 H 0 0 0 0 0 0 -3.0867 -1.8633 -5.7459 H 0 0 0 0 0 0 -1.5809 -4.8187 -3.3296 H 0 0 0 0 0 0 -0.1147 -4.0682 -3.9423 H 0 0 0 0 0 0 1.2960 -5.7967 -2.7705 H 0 0 0 0 0 0 0.2632 -7.9926 -2.6771 H 0 0 0 0 0 0 -1.4051 -7.2392 -2.9357 H 0 0 0 0 0 0 -0.9752 -1.7771 0.4497 H 0 0 0 0 0 0 -2.0175 -0.3896 0.5359 H 0 0 0 0 0 0 1.3475 -1.4341 -0.8811 H 0 0 0 0 0 0 3.3422 0.0343 -0.8700 H 0 0 0 0 0 0 3.1712 2.3694 -0.0141 H 0 0 0 0 0 0 -0.9992 1.7718 0.8296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 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 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC04131393 > -37.8544 > 0.000117432 > 1 > ZINC04131393-1404 $$$$ ZINC04131393 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4009 -0.6297 -5.6144 C 0 0 0 0 0 0 -4.0215 0.0199 -4.3549 N 0 0 0 0 0 0 -3.2828 -0.6812 -3.3656 C 0 0 0 0 0 0 -2.9338 -0.0880 -2.2044 C 0 0 0 0 0 0 -3.3238 1.3326 -1.9558 C 0 0 0 0 0 0 -3.0267 1.9238 -0.9254 O 0 0 0 0 0 0 -4.0185 1.8930 -2.9619 N 0 0 0 0 0 0 -4.2993 2.8533 -2.8316 H 0 0 0 0 0 0 -4.3850 1.3208 -4.1342 C 0 0 0 0 0 0 -5.0215 1.9653 -4.9566 O 0 0 0 0 0 0 -2.2337 -0.9954 -1.4481 N 0 0 0 0 0 0 -2.1584 -2.1376 -2.1661 C 0 0 0 0 0 0 -1.3756 -3.6379 -1.6898 S 0 0 0 0 0 0 0.2410 -3.6130 -2.5109 C 0 0 0 0 0 0 1.1234 -4.7438 -2.0322 C 0 0 0 0 0 0 1.5165 -5.7768 -2.7929 C 0 0 0 0 0 0 -1.6323 -0.8296 -0.1113 C 0 0 0 0 0 0 -0.1450 -0.5452 -0.2154 C 0 0 0 0 0 0 0.7938 -1.4773 0.2773 C 0 0 0 0 0 0 2.1745 -1.2213 0.1613 C 0 0 0 0 0 0 2.6229 -0.0319 -0.4457 C 0 0 0 0 0 0 1.6899 0.9047 -0.9274 C 0 0 0 0 0 0 0.3111 0.6521 -0.8065 C 0 0 0 0 0 0 2.3163 2.6048 -1.8146 Br 0 0 0 0 0 0 -5.4865 -0.6285 -5.7340 H 0 0 0 0 0 0 -3.9785 -0.0908 -6.4653 H 0 0 0 0 0 0 -4.0661 -1.6639 -5.6833 H 0 0 0 0 0 0 0.0991 -3.6794 -3.5900 H 0 0 0 0 0 0 0.7437 -2.6662 -2.3104 H 0 0 0 0 0 0 1.4433 -4.6991 -1.0000 H 0 0 0 0 0 0 2.1469 -6.5553 -2.3858 H 0 0 0 0 0 0 1.2212 -5.8684 -3.8280 H 0 0 0 0 0 0 -1.8153 -1.7351 0.4707 H 0 0 0 0 0 0 -2.1301 -0.0196 0.4220 H 0 0 0 0 0 0 0.4640 -2.3954 0.7446 H 0 0 0 0 0 0 2.8926 -1.9351 0.5405 H 0 0 0 0 0 0 3.6811 0.1682 -0.5368 H 0 0 0 0 0 0 -0.3856 1.3928 -1.1666 H 0 0 0 0 0 0 -2.7990 -1.9614 -3.3353 N 0 3 0 0 0 0 -2.8969 -2.6781 -4.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 39 2 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 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04131393 > -24.8775 > 0.00017627 > 1 > ZINC04131393-1405 $$$$ ZINC04136954 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 5.9079 0.5667 0.5975 C 0 0 0 0 0 0 4.4470 0.5085 0.2892 C 0 0 0 0 0 0 3.6016 -0.5258 -0.0488 C 0 0 0 0 0 0 2.3049 0.0524 -0.2848 C 0 0 0 0 0 0 1.0106 -0.3744 -0.6707 C 0 0 0 0 0 0 -0.0560 0.5418 -0.7818 C 0 0 0 0 0 0 0.1426 1.9125 -0.5107 C 0 0 0 0 0 0 1.4182 2.3685 -0.1278 C 0 0 0 0 0 0 2.4649 1.4383 -0.0249 C 0 0 0 0 0 0 3.7736 1.7008 0.3313 O 0 0 0 0 0 0 -1.2835 0.0854 -1.1538 O 0 0 0 0 0 0 3.8842 -1.9721 -0.2279 C 0 0 0 0 0 0 3.2987 -2.6480 -1.0688 O 0 0 0 0 0 0 4.7612 -2.4620 0.6636 N 0 0 0 0 0 0 5.2846 -3.7797 0.7745 C 0 0 0 0 0 0 5.8453 -4.1543 2.0123 C 0 0 0 0 0 0 6.4006 -5.4359 2.1900 C 0 0 0 0 0 0 6.4157 -6.3699 1.1246 C 0 0 0 0 0 0 5.8657 -5.9875 -0.1193 C 0 0 0 0 0 0 5.3085 -4.7061 -0.2948 C 0 0 0 0 0 0 5.8762 -7.0882 -1.4508 Cl 0 0 0 0 0 0 6.9449 -7.6398 1.2268 O 0 0 0 0 0 0 7.4706 -8.0569 2.4777 C 0 0 0 0 0 0 6.4679 -0.1328 -0.0237 H 0 0 0 0 0 0 6.3063 1.5644 0.4093 H 0 0 0 0 0 0 6.0953 0.3247 1.6433 H 0 0 0 0 0 0 0.8451 -1.4198 -0.8888 H 0 0 0 0 0 0 -0.6708 2.6190 -0.5943 H 0 0 0 0 0 0 1.5999 3.4107 0.0821 H 0 0 0 0 0 0 -1.9438 0.7554 -1.2399 H 0 0 0 0 0 0 5.0415 -1.8098 1.3761 H 0 0 0 0 0 0 5.8476 -3.4649 2.8442 H 0 0 0 0 0 0 6.8112 -5.6787 3.1575 H 0 0 0 0 0 0 4.9101 -4.4556 -1.2665 H 0 0 0 0 0 0 8.3164 -7.4387 2.7810 H 0 0 0 0 0 0 6.7083 -8.0381 3.2576 H 0 0 0 0 0 0 7.8278 -9.0832 2.3919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 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 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC04136954 > 4.32259 > 7.21874e-05 > 1 > ZINC04136954-1406 $$$$ ZINC04137675 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -8.3014 -2.2018 0.0328 C 0 0 0 0 0 0 -7.9086 -3.6816 0.0308 C 0 0 0 0 0 0 -6.4959 -3.7872 0.0250 O 0 0 0 0 0 0 -5.9232 -5.0057 0.0223 C 0 0 0 0 0 0 -6.5572 -6.0615 0.0247 O 0 0 0 0 0 0 -4.4597 -4.9649 0.0162 C 0 0 0 0 0 0 -3.5529 -6.0025 0.0123 C 0 0 0 0 0 0 -2.2216 -5.5713 0.0068 N 0 0 0 0 0 0 -2.1077 -4.2454 0.0069 C 0 0 0 0 0 0 -3.6549 -3.4106 0.0131 S 0 0 0 0 0 0 -0.8708 -3.6214 0.0014 N 0 0 0 0 0 0 -0.3756 -2.3275 0.0017 C 0 0 0 0 0 0 0.9393 -2.1106 -0.0078 N 0 0 0 0 0 0 1.2007 -0.7392 -0.0049 C 0 0 0 0 0 0 2.4695 -0.1077 -0.0128 C 0 0 0 0 0 0 2.5797 1.2968 -0.0086 C 0 0 0 0 0 0 1.4260 2.1048 0.0036 C 0 0 0 0 0 0 0.1525 1.5061 0.0117 C 0 0 0 0 0 0 0.0467 0.1023 0.0074 C 0 0 0 0 0 0 -1.4076 -0.8888 0.0156 S 0 0 0 0 0 0 3.6001 -0.8551 -0.0247 F 0 0 0 0 0 0 -3.8339 -7.4756 0.0131 C 0 0 0 0 0 0 -7.9149 -1.6930 -0.8505 H 0 0 0 0 0 0 -9.3854 -2.0883 0.0374 H 0 0 0 0 0 0 -7.9076 -1.6935 0.9132 H 0 0 0 0 0 0 -8.3210 -4.1800 -0.8478 H 0 0 0 0 0 0 -8.3137 -4.1805 0.9125 H 0 0 0 0 0 0 -0.1269 -4.3012 -0.0045 H 0 0 0 0 0 0 3.5611 1.7486 -0.0149 H 0 0 0 0 0 0 1.5231 3.1825 0.0067 H 0 0 0 0 0 0 -0.7420 2.1136 0.0211 H 0 0 0 0 0 0 -4.4120 -7.7659 -0.8643 H 0 0 0 0 0 0 -2.9149 -8.0624 0.0092 H 0 0 0 0 0 0 -4.4047 -7.7663 0.8951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC04137675 > -19.3374 > 4.98556e-05 > 1 > ZINC04137675-1407 $$$$ ZINC04137737 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 12.2871 4.1904 -0.0948 C 0 0 0 0 0 0 11.4217 5.4534 -0.0786 C 0 0 0 0 0 0 10.0557 5.0805 -0.0673 O 0 0 0 0 0 0 9.1042 6.0342 -0.0524 C 0 0 0 0 0 0 9.3653 7.2394 -0.0481 O 0 0 0 0 0 0 7.7485 5.4905 -0.0421 C 0 0 0 0 0 0 6.6260 6.2837 -0.0267 C 0 0 0 0 0 0 5.1563 5.3495 -0.0175 S 0 0 0 0 0 0 6.1369 3.8870 -0.0353 C 0 0 0 0 0 0 7.4465 4.1204 -0.0468 N 0 0 0 0 0 0 5.6228 2.6040 -0.0374 N 0 0 0 0 0 0 4.3543 2.0464 -0.0283 C 0 0 0 0 0 0 3.2170 2.7481 -0.0136 N 0 0 0 0 0 0 2.1289 1.8824 -0.0079 C 0 0 0 0 0 0 0.7657 2.2423 0.0070 C 0 0 0 0 0 0 -0.2499 1.2659 0.0114 C 0 0 0 0 0 0 0.0800 -0.1122 0.0008 C 0 0 0 0 0 0 1.4362 -0.4879 -0.0142 C 0 0 0 0 0 0 2.4442 0.4937 -0.0185 C 0 0 0 0 0 0 4.1933 0.2876 -0.0363 S 0 0 0 0 0 0 -0.8434 -1.1325 0.0040 O 0 0 0 0 0 0 -2.2223 -0.7916 0.0188 C 0 0 0 0 0 0 12.0977 3.5752 0.7851 H 0 0 0 0 0 0 12.0801 3.5858 -0.9781 H 0 0 0 0 0 0 13.3466 4.4457 -0.1039 H 0 0 0 0 0 0 11.6317 6.0650 -0.9574 H 0 0 0 0 0 0 11.6492 6.0545 0.8030 H 0 0 0 0 0 0 6.5897 7.3624 -0.0203 H 0 0 0 0 0 0 6.3611 1.9193 -0.0483 H 0 0 0 0 0 0 0.5104 3.2903 0.0151 H 0 0 0 0 0 0 -1.2763 1.5999 0.0230 H 0 0 0 0 0 0 1.7012 -1.5342 -0.0224 H 0 0 0 0 0 0 -2.4842 -0.2271 0.9147 H 0 0 0 0 0 0 -2.5009 -0.2175 -0.8659 H 0 0 0 0 0 0 -2.8182 -1.7043 0.0195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04137737 > -30.4402 > 0.000142417 > 1 > ZINC04137737-1408 $$$$ ZINC04137827 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 4.5830 -10.2689 -0.8043 C 0 0 0 0 0 0 3.2043 -10.9291 -0.8907 C 0 0 0 0 0 0 2.2173 -9.9969 -0.4869 O 0 0 0 0 0 0 0.9218 -10.3628 -0.4849 C 0 0 0 0 0 0 0.5264 -11.4807 -0.8191 O 0 0 0 0 0 0 0.0102 -9.2987 -0.0449 C 0 0 0 0 0 0 -1.3638 -9.3013 0.0792 C 0 0 0 0 0 0 -1.8639 -8.0461 0.5456 C 0 0 0 0 0 0 -0.8884 -7.1091 0.7569 C 0 0 0 0 0 0 0.6923 -7.7540 0.4176 S 0 0 0 0 0 0 -1.0498 -5.8126 1.2279 N 0 0 0 0 0 0 -0.6060 -4.5807 0.7816 C 0 0 0 0 0 0 -0.9364 -3.4587 1.4218 N 0 0 0 0 0 0 -0.3792 -2.3621 0.7685 C 0 0 0 0 0 0 -0.5001 -1.0049 1.1574 C 0 0 0 0 0 0 0.1255 -0.0180 0.3822 C 0 0 0 0 0 0 0.8527 -0.3308 -0.7464 C 0 0 0 0 0 0 1.0039 -1.6556 -1.1772 C 0 0 0 0 0 0 0.3825 -2.6656 -0.4105 C 0 0 0 0 0 0 0.3779 -4.4055 -0.6794 S 0 0 0 0 0 0 1.3448 0.8038 -1.3013 O 0 0 0 0 0 0 0.9028 1.8554 -0.4809 C 0 0 0 0 0 0 0.1380 1.3252 0.5718 O 0 0 0 0 0 0 -2.2595 -10.4668 -0.2288 C 0 0 0 0 0 0 4.6392 -9.3941 -1.4526 H 0 0 0 0 0 0 4.7994 -9.9467 0.2145 H 0 0 0 0 0 0 5.3657 -10.9633 -1.1096 H 0 0 0 0 0 0 3.1670 -11.8099 -0.2479 H 0 0 0 0 0 0 3.0072 -11.2584 -1.9120 H 0 0 0 0 0 0 -2.9187 -7.8739 0.7022 H 0 0 0 0 0 0 -1.7247 -5.7114 1.9706 H 0 0 0 0 0 0 -1.0645 -0.7403 2.0364 H 0 0 0 0 0 0 1.5743 -1.8918 -2.0620 H 0 0 0 0 0 0 0.2926 2.5447 -1.0658 H 0 0 0 0 0 0 1.7628 2.3900 -0.0755 H 0 0 0 0 0 0 -2.0137 -11.3286 0.3924 H 0 0 0 0 0 0 -3.3088 -10.2282 -0.0549 H 0 0 0 0 0 0 -2.1634 -10.7740 -1.2706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 23 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 18 33 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC04137827 > -14.0083 > 0.000129093 > 1 > ZINC04137827-1409 $$$$ ZINC04141560 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.7806 2.0288 -0.1245 C 0 0 0 0 0 0 3.3256 2.2226 -0.1034 N 0 0 0 0 0 0 2.4362 1.2105 -0.0820 C 0 0 0 0 0 0 2.6820 0.0044 -0.0855 O 0 0 0 0 0 0 1.1563 1.8685 -0.0569 C 0 0 0 0 0 0 -0.0444 1.2571 -0.0341 C 0 0 0 0 0 0 -1.3670 1.9165 0.0304 C 0 0 0 0 0 0 -1.6282 2.9055 1.0174 C 0 0 0 0 0 0 -2.8987 3.5298 1.0560 C 0 0 0 0 0 0 -3.8998 3.1756 0.1375 C 0 0 0 0 0 0 -3.6500 2.1927 -0.8355 C 0 0 0 0 0 0 -2.3845 1.5574 -0.8967 C 0 0 0 0 0 0 -2.1684 0.5808 -1.9005 C 0 0 0 0 0 0 -3.1769 0.2297 -2.8192 C 0 0 0 0 0 0 -4.4346 0.8724 -2.7352 C 0 0 0 0 0 0 -4.6657 1.8481 -1.7490 C 0 0 0 0 0 0 -2.8588 -0.7324 -3.7525 O 0 0 0 0 0 0 -3.8539 -1.1118 -4.6918 C 0 0 0 0 0 0 -0.6246 3.2012 1.9186 O 0 0 0 0 0 0 -0.8696 4.1707 2.9276 C 0 0 0 0 0 0 1.4211 3.2139 -0.0856 N 0 0 0 0 0 0 2.7415 3.4544 -0.0904 C 0 0 0 0 0 0 3.4354 4.9666 -0.0751 S 0 0 0 0 0 0 5.2186 2.5022 -1.0042 H 0 0 0 0 0 0 5.2386 2.4673 0.7630 H 0 0 0 0 0 0 5.0587 0.9739 -0.1492 H 0 0 0 0 0 0 -0.0597 0.1759 -0.0046 H 0 0 0 0 0 0 -3.1393 4.2838 1.7892 H 0 0 0 0 0 0 -4.8631 3.6623 0.1872 H 0 0 0 0 0 0 -1.2187 0.0769 -1.9934 H 0 0 0 0 0 0 -5.2379 0.6373 -3.4162 H 0 0 0 0 0 0 -5.6302 2.3321 -1.7000 H 0 0 0 0 0 0 -4.7294 -1.5339 -4.1965 H 0 0 0 0 0 0 -4.1597 -0.2679 -5.3116 H 0 0 0 0 0 0 -3.4497 -1.8772 -5.3543 H 0 0 0 0 0 0 -1.6888 3.8688 3.5815 H 0 0 0 0 0 0 0.0219 4.2771 3.5457 H 0 0 0 0 0 0 -1.0888 5.1489 2.4973 H 0 0 0 0 0 0 0.7117 3.9265 -0.0122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 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 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 M END > ZINC04141560 > 24.4178 > 5.17909e-05 > 1 > ZINC04141560-1410 $$$$ ZINC04143158 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5349 2.1587 -5.6090 C 0 0 0 0 0 0 -2.3932 3.1141 -4.4359 C 0 0 0 0 0 0 -2.2278 4.5111 -4.5824 C 0 0 0 0 0 0 -2.1514 5.2332 -3.3689 C 0 0 0 0 0 0 -2.2240 4.6142 -2.1769 N 0 0 0 0 0 0 -2.3778 3.2994 -2.1577 C 0 0 0 0 0 0 -2.4610 2.5229 -3.2277 N 0 0 0 0 0 0 -2.4428 2.6818 -0.9170 N 0 0 0 0 0 0 -2.1706 1.2578 -0.7252 C 0 0 0 0 0 0 -0.7165 1.0696 -0.2539 C 0 0 0 0 0 0 -0.5032 1.8029 0.9520 O 0 0 0 0 0 0 -0.7659 3.1974 0.7983 C 0 0 0 0 0 0 -2.2214 3.3975 0.3395 C 0 0 0 0 0 0 -1.9924 6.5770 -3.3314 N 0 0 0 0 0 0 -1.9190 7.5141 -2.3669 C 0 0 0 0 0 0 -2.5879 8.7419 -2.5563 C 0 0 0 0 0 0 -2.5153 9.7490 -1.5742 C 0 0 0 0 0 0 -1.7680 9.5377 -0.4005 C 0 0 0 0 0 0 -1.0899 8.3196 -0.2099 C 0 0 0 0 0 0 -1.1616 7.3125 -1.1913 C 0 0 0 0 0 0 -1.6807 10.7715 0.8008 Cl 0 0 0 0 0 0 -2.1357 5.1560 -5.9081 N 0 3 0 0 0 0 -1.5205 4.5787 -6.7970 O 0 0 0 0 0 0 -2.6702 6.2509 -6.0552 O 0 5 0 0 0 0 -1.5730 2.0182 -6.1020 H 0 0 0 0 0 0 -2.8891 1.1805 -5.2817 H 0 0 0 0 0 0 -3.2487 2.5414 -6.3385 H 0 0 0 0 0 0 -2.3486 0.6795 -1.6319 H 0 0 0 0 0 0 -2.8580 0.8615 0.0226 H 0 0 0 0 0 0 -0.5144 0.0148 -0.0672 H 0 0 0 0 0 0 -0.0138 1.3980 -1.0216 H 0 0 0 0 0 0 -0.0686 3.6361 0.0824 H 0 0 0 0 0 0 -0.5995 3.6970 1.7529 H 0 0 0 0 0 0 -2.4485 4.4603 0.2503 H 0 0 0 0 0 0 -2.9049 3.0096 1.0952 H 0 0 0 0 0 0 -2.1738 6.9774 -4.2441 H 0 0 0 0 0 0 -3.1681 8.9225 -3.4497 H 0 0 0 0 0 0 -3.0333 10.6852 -1.7198 H 0 0 0 0 0 0 -0.5137 8.1583 0.6888 H 0 0 0 0 0 0 -0.6329 6.3838 -1.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 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 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04143158 > -81.3333 > 5.68194e-05 > 1 > ZINC04143158-1411 $$$$ ZINC04144459 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 7.4908 4.5989 0.5083 C 0 0 0 0 0 0 7.4419 4.8987 -0.8727 C 0 0 0 0 0 0 6.3069 4.5473 -1.6332 C 0 0 0 0 0 0 5.2451 3.8999 -0.9809 C 0 0 0 0 0 0 5.2654 3.5873 0.3974 C 0 0 0 0 0 0 6.4085 3.9462 1.1425 C 0 0 0 0 0 0 4.0884 2.9573 0.7457 N 0 0 0 0 0 0 3.4206 2.9172 -0.4151 C 0 0 0 0 0 0 4.0445 3.4621 -1.5028 O 0 0 0 0 0 0 1.8252 2.2406 -0.7026 S 0 0 0 0 0 0 1.4638 1.6760 0.9960 C 0 0 0 0 0 0 0.1048 1.0008 1.1756 C 0 0 0 0 0 0 -0.2065 0.5977 2.2931 O 0 0 0 0 0 0 -0.6598 0.8984 0.0757 N 0 0 0 0 0 0 -1.9467 0.3356 -0.0874 C 0 0 0 0 0 0 -2.6592 -0.2323 0.8913 N 0 0 0 0 0 0 -3.8915 -0.6980 0.4334 C 0 0 0 0 0 0 -4.1082 -0.4769 -0.9014 C 0 0 0 0 0 0 -2.7556 0.3252 -1.6518 S 0 0 0 0 0 0 -5.3449 -0.8789 -1.6336 C 0 0 0 0 0 0 -6.1684 -1.9043 -0.8259 C 0 0 0 0 0 0 -6.2501 -1.5368 0.6743 C 0 0 0 0 0 0 -4.8596 -1.4010 1.3357 C 0 0 0 0 0 0 8.3648 4.8716 1.0851 H 0 0 0 0 0 0 8.2772 5.3987 -1.3460 H 0 0 0 0 0 0 6.2468 4.7659 -2.6888 H 0 0 0 0 0 0 6.4442 3.7165 2.1968 H 0 0 0 0 0 0 1.5128 2.5285 1.6744 H 0 0 0 0 0 0 2.2369 0.9746 1.3120 H 0 0 0 0 0 0 -0.2427 1.2866 -0.7567 H 0 0 0 0 0 0 -5.9496 0.0103 -1.8151 H 0 0 0 0 0 0 -5.0914 -1.2870 -2.6126 H 0 0 0 0 0 0 -7.1656 -2.0070 -1.2551 H 0 0 0 0 0 0 -5.6962 -2.8840 -0.9131 H 0 0 0 0 0 0 -6.7691 -0.5812 0.7601 H 0 0 0 0 0 0 -6.8546 -2.2618 1.2200 H 0 0 0 0 0 0 -4.9466 -0.8789 2.2892 H 0 0 0 0 0 0 -4.4725 -2.3936 1.5674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 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 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04144459 > -20.9394 > 9.73661e-05 > 1 > ZINC04144459-1412 $$$$ ZINC04158469 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.7359 -2.3739 0.0025 C 0 0 0 0 0 0 -1.2389 -2.0541 0.0007 C 0 0 0 0 0 0 -1.0685 -0.6468 0.0046 O 0 0 0 0 0 0 0.1703 -0.1263 0.0039 C 0 0 0 0 0 0 1.1854 -0.8246 -0.0000 O 0 0 0 0 0 0 0.1910 1.3625 0.0082 C 0 0 0 0 0 0 1.3015 2.1186 0.0085 C 0 0 0 0 0 0 0.8370 3.4733 0.0133 C 0 0 0 0 0 0 1.5616 4.5417 0.0151 N 0 0 0 0 0 0 0.9149 5.7041 0.0197 N 0 0 0 0 0 0 1.4781 6.9291 0.0223 C 0 0 0 0 0 0 2.8822 7.0981 0.0203 C 0 0 0 0 0 0 3.4460 8.3891 0.0230 C 0 0 0 0 0 0 2.6117 9.5229 0.0279 C 0 0 0 0 0 0 1.2127 9.3629 0.0299 C 0 0 0 0 0 0 0.6450 8.0735 0.0272 C 0 0 0 0 0 0 -1.0780 7.9139 0.0298 Cl 0 0 0 0 0 0 -0.6003 3.5274 0.0160 N 0 0 0 0 0 0 -0.9555 2.3099 0.0131 C 0 0 0 0 0 0 -2.4113 1.8864 0.0145 C 0 0 0 0 0 0 2.7751 1.7312 0.0047 C 0 0 0 0 0 0 -3.2267 -1.9576 -0.8775 H 0 0 0 0 0 0 -2.9014 -3.4512 -0.0004 H 0 0 0 0 0 0 -3.2235 -1.9628 0.8867 H 0 0 0 0 0 0 -0.7621 -2.4837 -0.8816 H 0 0 0 0 0 0 -0.7589 -2.4889 0.8789 H 0 0 0 0 0 0 -0.1031 5.6640 0.0214 H 0 0 0 0 0 0 3.5357 6.2383 0.0165 H 0 0 0 0 0 0 4.5201 8.5061 0.0214 H 0 0 0 0 0 0 3.0433 10.5136 0.0300 H 0 0 0 0 0 0 0.5692 10.2300 0.0336 H 0 0 0 0 0 0 -2.6352 1.2936 0.9012 H 0 0 0 0 0 0 -3.0630 2.7606 0.0182 H 0 0 0 0 0 0 -2.6384 1.2988 -0.8749 H 0 0 0 0 0 0 3.0070 1.1394 -0.8810 H 0 0 0 0 0 0 3.4277 2.6050 0.0061 H 0 0 0 0 0 0 3.0102 1.1342 0.8860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 19 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04158469 > 28.6828 > 0.00012438 > 1 > ZINC04158469-1413 $$$$ ZINC04167565 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5608 3.9895 -2.2604 C 0 0 0 0 0 0 2.3619 4.0589 -0.7293 C 0 0 0 0 0 0 1.0139 3.3610 -0.3557 C 0 0 0 0 0 0 1.1537 1.8722 -0.2203 C 0 0 0 0 0 0 2.3513 1.2271 -0.0990 C 0 0 0 0 0 0 2.1836 -0.5016 0.0139 S 0 0 0 0 0 0 0.4331 -0.2681 -0.0993 C 0 0 0 0 0 0 0.0529 1.0096 -0.2155 N 0 0 0 0 0 0 -0.5738 -1.2550 -0.0829 N 0 0 0 0 0 0 -0.4287 -2.5825 0.0314 C 0 0 0 0 0 0 0.6549 -3.1521 0.1461 O 0 0 0 0 0 0 -1.7190 -3.2507 0.0028 C 0 0 0 0 0 0 -1.8043 -4.5914 0.1039 C 0 0 0 0 0 0 -2.9740 -5.4141 0.0952 C 0 0 0 0 0 0 -3.0151 -6.7804 0.2009 C 0 0 0 0 0 0 -4.3421 -7.3015 0.1583 C 0 0 0 0 0 0 -5.2930 -6.3238 0.0207 C 0 0 0 0 0 0 -4.5775 -4.7370 -0.0598 S 0 0 0 0 0 0 3.6431 1.8804 -0.0724 C 0 0 0 0 0 0 4.7180 1.2846 -0.0667 O 0 0 0 0 0 0 3.5889 3.4128 -0.0049 C 0 0 0 0 0 0 2.2901 5.5451 -0.3255 C 0 0 0 0 0 0 1.7526 4.4926 -2.7929 H 0 0 0 0 0 0 3.4938 4.4663 -2.5640 H 0 0 0 0 0 0 2.5905 2.9605 -2.6214 H 0 0 0 0 0 0 0.2371 3.6096 -1.0803 H 0 0 0 0 0 0 0.6554 3.7519 0.5974 H 0 0 0 0 0 0 -1.5111 -0.9029 -0.1682 H 0 0 0 0 0 0 -2.6252 -2.6729 -0.1006 H 0 0 0 0 0 0 -0.8793 -5.1442 0.2064 H 0 0 0 0 0 0 -2.1490 -7.4179 0.3061 H 0 0 0 0 0 0 -4.5471 -8.3602 0.2292 H 0 0 0 0 0 0 -6.3662 -6.4346 -0.0384 H 0 0 0 0 0 0 4.5215 3.8113 -0.4047 H 0 0 0 0 0 0 3.5716 3.6761 1.0526 H 0 0 0 0 0 0 2.1601 5.6632 0.7512 H 0 0 0 0 0 0 3.2007 6.0783 -0.6024 H 0 0 0 0 0 0 1.4550 6.0514 -0.8118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 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 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04167565 > -3.17469 > 6.10948e-05 > 1 > ZINC04167565-1414 $$$$ ZINC04176405 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.8371 10.3283 -1.1343 C 0 0 0 0 0 0 5.0067 9.5374 0.1757 C 0 0 0 0 0 0 3.8994 9.9259 1.1724 C 0 0 0 0 0 0 6.3668 9.9184 0.7950 C 0 0 0 0 0 0 4.9349 8.0528 -0.1123 C 0 0 0 0 0 0 5.8976 7.0960 0.1138 C 0 0 0 0 0 0 5.3783 5.5052 -0.3721 S 0 0 0 0 0 0 3.8476 6.2086 -0.8752 C 0 0 0 0 0 0 3.7707 7.5193 -0.6785 N 0 0 0 0 0 0 2.8156 5.4637 -1.4119 N 0 0 0 0 0 0 2.6132 4.1405 -1.0235 N 0 0 0 0 0 0 1.4296 3.7440 -0.5408 C 0 0 0 0 0 0 0.4572 4.4959 -0.4804 O 0 0 0 0 0 0 1.3302 2.2979 -0.1464 C 0 0 0 0 0 0 0.1029 1.6143 -0.2976 C 0 0 0 0 0 0 -0.0146 0.2624 0.0826 C 0 0 0 0 0 0 1.0921 -0.4141 0.6279 C 0 0 0 0 0 0 2.3145 0.2622 0.7981 C 0 0 0 0 0 0 2.4342 1.6143 0.4179 C 0 0 0 0 0 0 0.9260 -2.3506 1.1734 Br 0 0 0 0 0 0 3.8708 10.1261 -1.5982 H 0 0 0 0 0 0 4.8979 11.4035 -0.9652 H 0 0 0 0 0 0 5.6068 10.0614 -1.8593 H 0 0 0 0 0 0 3.9951 9.3699 2.1056 H 0 0 0 0 0 0 3.9306 10.9885 1.4137 H 0 0 0 0 0 0 2.9087 9.7129 0.7687 H 0 0 0 0 0 0 7.1927 9.6771 0.1249 H 0 0 0 0 0 0 6.4220 10.9873 1.0037 H 0 0 0 0 0 0 6.5371 9.3963 1.7372 H 0 0 0 0 0 0 6.8809 7.2280 0.5368 H 0 0 0 0 0 0 1.9519 5.9918 -1.4782 H 0 0 0 0 0 0 3.3966 3.5138 -1.1296 H 0 0 0 0 0 0 -0.7536 2.1317 -0.7081 H 0 0 0 0 0 0 -0.9540 -0.2566 -0.0391 H 0 0 0 0 0 0 3.1568 -0.2597 1.2281 H 0 0 0 0 0 0 3.3752 2.1207 0.5768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC04176405 > -21.1336 > 8.98166e-05 > 1 > ZINC04176405-1415 $$$$ ZINC04224273 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.7325 8.3975 1.6184 C 0 0 0 0 0 0 4.4538 8.5325 0.1102 C 0 0 0 0 0 0 5.6632 8.0252 -0.6964 C 0 0 0 0 0 0 4.2554 10.0281 -0.2100 C 0 0 0 0 0 0 3.2239 7.7283 -0.2548 C 0 0 0 0 0 0 2.0456 8.1822 -0.8022 C 0 0 0 0 0 0 0.8907 6.9024 -1.0600 S 0 0 0 0 0 0 2.0697 5.7737 -0.4004 C 0 0 0 0 0 0 3.2171 6.3446 -0.0350 N 0 0 0 0 0 0 1.9361 4.3820 -0.2345 N 0 0 0 0 0 0 0.8823 3.6131 -0.5378 C 0 0 0 0 0 0 -0.2117 4.0294 -0.9124 O 0 0 0 0 0 0 1.0753 2.1447 -0.2788 C 0 0 0 0 0 0 2.3188 1.5096 -0.5068 C 0 0 0 0 0 0 2.4693 0.1274 -0.2691 C 0 0 0 0 0 0 1.3908 -0.6606 0.1828 C 0 0 0 0 0 0 0.1379 -0.0096 0.3876 C 0 0 0 0 0 0 -0.0206 1.3694 0.1548 C 0 0 0 0 0 0 -1.0584 -1.1821 0.9364 S 0 0 0 0 0 0 0.2003 -2.4155 0.8494 C 0 0 0 0 0 0 1.4155 -2.0256 0.4499 N 0 0 0 0 0 0 4.9195 7.3598 1.8969 H 0 0 0 0 0 0 5.6049 8.9778 1.9192 H 0 0 0 0 0 0 3.8833 8.7435 2.2086 H 0 0 0 0 0 0 5.4825 8.1038 -1.7690 H 0 0 0 0 0 0 6.5649 8.5939 -0.4686 H 0 0 0 0 0 0 5.8750 6.9778 -0.4789 H 0 0 0 0 0 0 3.4157 10.4474 0.3453 H 0 0 0 0 0 0 5.1391 10.6109 0.0516 H 0 0 0 0 0 0 4.0660 10.1875 -1.2722 H 0 0 0 0 0 0 1.7809 9.1925 -1.0716 H 0 0 0 0 0 0 2.7376 3.9192 0.1557 H 0 0 0 0 0 0 3.1652 2.0712 -0.8766 H 0 0 0 0 0 0 3.4181 -0.3567 -0.4414 H 0 0 0 0 0 0 -0.9843 1.8368 0.3043 H 0 0 0 0 0 0 0.0328 -3.4537 1.0999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 M END > ZINC04224273 > -32.0891 > 9.33781e-05 > 1 > ZINC04224273-1416 $$$$ ZINC04249111 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.0228 -1.8529 -0.6621 C 0 0 0 0 0 0 2.4165 -0.4833 -0.3297 C 0 0 0 0 0 0 1.5100 -0.5177 0.9076 C 0 0 0 0 0 0 0.8293 1.1463 1.2430 S 0 0 0 0 0 0 1.9171 2.0228 1.6915 O 0 0 0 0 0 0 -0.0635 1.5418 0.1466 O 0 0 0 0 0 0 -0.1583 0.9032 2.6324 N 0 0 0 0 0 0 -1.3401 0.2669 2.7750 C 0 0 0 0 0 0 -2.0022 -0.3530 1.6906 C 0 0 0 0 0 0 -3.2342 -1.0049 1.8877 C 0 0 0 0 0 0 -3.8143 -1.0459 3.1699 C 0 0 0 0 0 0 -3.1685 -0.4357 4.2645 C 0 0 0 0 0 0 -1.9342 0.2187 4.0548 C 0 0 0 0 0 0 -3.7741 -0.4837 5.6042 C 0 0 0 0 0 0 -5.0032 -0.9747 6.0153 C 0 0 0 0 0 0 -5.0549 -0.7685 7.3838 N 0 0 0 0 0 0 -3.9257 -0.1856 7.7354 C 0 0 0 0 0 0 -3.0951 0.0204 6.7264 N 0 0 0 0 0 0 -3.7938 0.1718 9.4306 S 0 0 0 0 0 0 -5.3453 -0.7426 9.7445 C 0 0 0 0 0 0 -6.0481 -1.0226 8.3935 C 0 0 0 0 0 0 3.6602 -1.7890 -1.5448 H 0 0 0 0 0 0 3.6354 -2.2263 0.1592 H 0 0 0 0 0 0 2.2480 -2.5918 -0.8687 H 0 0 0 0 0 0 1.8459 -0.1187 -1.1856 H 0 0 0 0 0 0 3.2167 0.2416 -0.1705 H 0 0 0 0 0 0 2.0613 -0.8266 1.7939 H 0 0 0 0 0 0 0.6748 -1.1987 0.7647 H 0 0 0 0 0 0 0.1572 1.4450 3.4234 H 0 0 0 0 0 0 -1.5893 -0.3284 0.6926 H 0 0 0 0 0 0 -3.7370 -1.4700 1.0523 H 0 0 0 0 0 0 -4.7582 -1.5480 3.3149 H 0 0 0 0 0 0 -1.4474 0.6843 4.8988 H 0 0 0 0 0 0 -5.8173 -1.4320 5.4716 H 0 0 0 0 0 0 -5.9872 -0.1864 10.4277 H 0 0 0 0 0 0 -5.0856 -1.6839 10.2295 H 0 0 0 0 0 0 -6.8851 -0.3426 8.2331 H 0 0 0 0 0 0 -6.4051 -2.0497 8.3174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04249111 > -18.7978 > 9.10543e-05 > 1 > ZINC04249111-1417 $$$$ ZINC04265936 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 -0.8725 -0.6470 0.0475 C 0 0 0 0 0 0 -0.7481 -2.0086 0.4192 C 0 0 0 0 0 0 0.5630 -2.5946 0.4247 C 0 0 0 0 0 0 1.7123 -1.8528 0.0736 C 0 0 0 0 0 0 1.5314 -0.5103 -0.2853 C 0 0 0 0 0 0 0.2814 0.0711 -0.2973 C 0 0 0 0 0 0 0.3885 1.3685 -0.6786 O 0 0 0 0 0 0 1.7568 1.5908 -0.9073 C 0 0 0 0 0 0 2.4625 0.4016 -0.6580 O 0 0 0 0 0 0 0.4489 -4.2817 0.9170 S 0 0 0 0 0 0 -1.2967 -4.0701 1.0753 C 0 0 0 0 0 0 -1.7843 -2.8604 0.7857 N 0 0 0 0 0 0 -2.0744 -5.1434 1.4766 N 0 0 0 0 0 0 -3.4433 -5.3437 1.6592 C 0 0 0 0 0 0 -4.1913 -6.4786 1.4072 C 0 0 0 0 0 0 -5.5728 -6.3206 1.7867 C 0 0 0 0 0 0 -5.8407 -5.0693 2.2840 C 0 0 0 0 0 0 -4.4255 -4.0634 2.3233 S 0 0 0 0 0 0 -7.1646 -4.5822 2.7744 C 0 0 0 0 0 0 -8.3105 -5.5222 2.3635 C 0 0 0 0 0 0 -7.9104 -7.0004 2.5268 C 0 0 0 0 0 0 -6.6642 -7.3609 1.6920 C 0 0 0 0 0 0 -3.5982 -7.7312 0.8380 C 0 0 0 0 0 0 -2.4924 -8.1633 1.1488 O 0 0 0 0 0 0 -4.3183 -8.3314 -0.1030 N 0 0 0 0 0 0 -1.8423 -0.1773 0.0333 H 0 0 0 0 0 0 2.6941 -2.2997 0.0807 H 0 0 0 0 0 0 1.9099 1.8974 -1.9428 H 0 0 0 0 0 0 2.1162 2.3763 -0.2414 H 0 0 0 0 0 0 -1.5618 -6.0175 1.5057 H 0 0 0 0 0 0 -7.1276 -4.5105 3.8620 H 0 0 0 0 0 0 -7.3558 -3.5732 2.4070 H 0 0 0 0 0 0 -9.2097 -5.2937 2.9366 H 0 0 0 0 0 0 -8.5588 -5.3436 1.3164 H 0 0 0 0 0 0 -7.6951 -7.1836 3.5807 H 0 0 0 0 0 0 -8.7411 -7.6567 2.2658 H 0 0 0 0 0 0 -6.2955 -8.3377 2.0081 H 0 0 0 0 0 0 -6.9686 -7.4693 0.6510 H 0 0 0 0 0 0 -5.1815 -7.9127 -0.4048 H 0 0 0 0 0 0 -3.9332 -9.1513 -0.5416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 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 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 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 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04265936 > -4.6455 > 0.000119737 > 1 > ZINC04265936-1418 $$$$ ZINC04290449 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.4131 3.2273 -4.5789 C 0 0 0 0 0 0 -2.5285 2.7771 -3.4345 C 0 0 0 0 0 0 -1.5718 3.6615 -2.8912 C 0 0 0 0 0 0 -0.7462 3.2425 -1.8289 C 0 0 0 0 0 0 -0.8756 1.9356 -1.3192 C 0 0 0 0 0 0 -1.8314 1.0495 -1.8532 C 0 0 0 0 0 0 -2.6565 1.4709 -2.9150 C 0 0 0 0 0 0 0.1392 1.4160 0.0595 S 0 0 0 0 0 0 0.3111 -0.0455 -0.0069 O 0 0 0 0 0 0 1.3099 2.3049 0.1434 O 0 0 0 0 0 0 -0.8689 1.7558 1.4847 C 0 0 0 0 0 0 -1.8448 0.9701 2.0564 C 0 0 0 0 0 0 -2.4816 1.5871 3.1319 N 0 0 0 0 0 0 -2.0090 2.8130 3.3766 C 0 0 0 0 0 0 -0.7351 3.3033 2.2754 S 0 0 0 0 0 0 -2.5703 3.8921 4.6522 S 0 0 0 0 0 0 -3.8543 2.8481 5.3968 C 0 0 0 0 0 0 -4.5291 3.5431 6.5592 C 0 0 0 0 0 0 -5.8131 3.9326 6.5706 C 0 0 0 0 0 0 -2.2500 -0.3156 1.6853 N 0 0 0 0 0 0 -2.9407 2.9949 -5.5337 H 0 0 0 0 0 0 -4.3813 2.7267 -4.5442 H 0 0 0 0 0 0 -3.5904 4.3024 -4.5365 H 0 0 0 0 0 0 -1.4666 4.6622 -3.2861 H 0 0 0 0 0 0 -0.0121 3.9133 -1.4055 H 0 0 0 0 0 0 -1.9259 0.0534 -1.4448 H 0 0 0 0 0 0 -3.3863 0.7881 -3.3269 H 0 0 0 0 0 0 -4.5925 2.5910 4.6359 H 0 0 0 0 0 0 -3.4109 1.9158 5.7487 H 0 0 0 0 0 0 -3.9090 3.7331 7.4239 H 0 0 0 0 0 0 -6.4601 3.7641 5.7219 H 0 0 0 0 0 0 -6.2354 4.4292 7.4321 H 0 0 0 0 0 0 -1.5975 -0.8752 1.1460 H 0 0 0 0 0 0 -2.8267 -0.8333 2.3325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04290449 > 7.31123 > 0.000154565 > 1 > ZINC04290449-1419 $$$$ ZINC04290462 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.2117 3.2896 -4.7488 C 0 0 0 0 0 0 -2.4083 2.8085 -3.5579 C 0 0 0 0 0 0 -1.4587 3.6616 -2.9555 C 0 0 0 0 0 0 -0.7087 3.2138 -1.8497 C 0 0 0 0 0 0 -0.9063 1.9095 -1.3557 C 0 0 0 0 0 0 -1.8556 1.0546 -1.9488 C 0 0 0 0 0 0 -2.6050 1.5048 -3.0540 C 0 0 0 0 0 0 0.0112 1.3542 0.0763 S 0 0 0 0 0 0 0.1440 -0.1114 0.0114 O 0 0 0 0 0 0 1.2006 2.2077 0.2333 O 0 0 0 0 0 0 -1.0672 1.7175 1.4430 C 0 0 0 0 0 0 -2.0965 0.9585 1.9534 C 0 0 0 0 0 0 -2.7756 1.5898 2.9938 N 0 0 0 0 0 0 -2.2791 2.7979 3.2768 C 0 0 0 0 0 0 -0.9357 3.2580 2.2475 S 0 0 0 0 0 0 -2.8832 3.8956 4.5196 S 0 0 0 0 0 0 -3.7687 2.7402 5.6135 C 0 0 0 0 0 0 -2.7878 1.8551 6.3978 C 0 0 0 0 0 0 -4.6790 3.5257 6.5659 C 0 0 0 0 0 0 -2.5167 -0.3134 1.5528 N 0 0 0 0 0 0 -2.6927 3.0458 -5.6762 H 0 0 0 0 0 0 -4.1952 2.8190 -4.7719 H 0 0 0 0 0 0 -3.3581 4.3695 -4.7111 H 0 0 0 0 0 0 -1.3011 4.6602 -3.3380 H 0 0 0 0 0 0 0.0193 3.8607 -1.3809 H 0 0 0 0 0 0 -2.0032 0.0602 -1.5522 H 0 0 0 0 0 0 -3.3299 0.8459 -3.5110 H 0 0 0 0 0 0 -4.4072 2.1060 4.9972 H 0 0 0 0 0 0 -2.1221 2.4560 7.0180 H 0 0 0 0 0 0 -3.3207 1.1658 7.0532 H 0 0 0 0 0 0 -2.1682 1.2540 5.7326 H 0 0 0 0 0 0 -5.3918 4.1358 6.0103 H 0 0 0 0 0 0 -5.2507 2.8556 7.2084 H 0 0 0 0 0 0 -4.1014 4.1922 7.2073 H 0 0 0 0 0 0 -1.8538 -0.8907 1.0459 H 0 0 0 0 0 0 -3.1512 -0.8149 2.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04290462 > 9.39213 > 0.000126927 > 1 > ZINC04290462-1420 $$$$ ZINC04295217 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.8871 1.5660 -1.3407 C 0 0 0 0 0 0 -0.7808 2.4313 -0.9148 N 0 0 0 0 0 0 -0.7890 3.8038 -1.1865 C 0 0 0 0 0 0 0.3164 4.4047 -0.7147 C 0 0 0 0 0 0 1.4023 3.2892 0.1014 S 0 0 0 0 0 0 0.3005 1.9665 -0.2189 C 0 0 0 0 0 0 0.6033 0.4086 0.2943 S 0 0 0 0 0 0 0.6844 5.8260 -0.7790 C 0 0 0 0 0 0 -0.0502 6.6920 -1.2565 O 0 0 0 0 0 0 1.9090 6.0940 -0.2843 N 0 0 0 0 0 0 2.6231 7.3283 -0.1912 C 0 0 0 0 0 0 1.9286 8.5630 -0.1240 C 0 0 0 0 0 0 2.6203 9.7814 -0.0230 C 0 0 0 0 0 0 4.0218 9.7874 0.0244 C 0 0 0 0 0 0 4.7276 8.5725 -0.0189 C 0 0 0 0 0 0 4.0534 7.3271 -0.1185 C 0 0 0 0 0 0 4.8703 6.0612 -0.1396 C 0 0 0 0 0 0 4.3895 4.9273 -0.0568 O 0 0 0 0 0 0 6.1943 6.2800 -0.2560 O 0 0 0 0 0 0 7.0833 5.1768 -0.2919 C 0 0 0 0 0 0 -1.8356 4.4202 -1.8554 N 0 0 0 0 0 0 -2.5670 1.3905 -0.5067 H 0 0 0 0 0 0 -2.4571 1.9987 -2.1612 H 0 0 0 0 0 0 -1.5246 0.5998 -1.6934 H 0 0 0 0 0 0 2.4506 5.2757 -0.0356 H 0 0 0 0 0 0 0.8499 8.6032 -0.1412 H 0 0 0 0 0 0 2.0710 10.7107 0.0203 H 0 0 0 0 0 0 4.5563 10.7235 0.1023 H 0 0 0 0 0 0 5.8056 8.6206 0.0343 H 0 0 0 0 0 0 6.8637 4.5281 -1.1408 H 0 0 0 0 0 0 8.1099 5.5296 -0.3892 H 0 0 0 0 0 0 7.0101 4.5886 0.6239 H 0 0 0 0 0 0 -1.8221 5.4275 -1.9963 H 0 0 0 0 0 0 -2.6902 3.9500 -2.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04295217 > 48.1806 > 5.53103e-05 > 1 > ZINC04295217-1421 $$$$ ZINC04295415 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 12.4681 -1.5321 -0.8777 C 0 0 0 0 0 0 11.5410 -2.7193 -0.5731 C 0 0 0 0 0 0 10.1399 -2.2926 -0.4267 N 0 0 0 0 0 0 9.6561 -1.8442 0.8089 C 0 0 0 0 0 0 8.3571 -1.5114 0.7372 C 0 0 0 0 0 0 7.6803 -1.7376 -0.8671 S 0 0 0 0 0 0 9.2319 -2.3028 -1.4518 C 0 0 0 0 0 0 9.4619 -2.7578 -3.0402 S 0 0 0 0 0 0 7.4842 -0.9951 1.7983 C 0 0 0 0 0 0 7.8481 -0.7753 2.9536 O 0 0 0 0 0 0 6.2198 -0.7676 1.4197 N 0 0 0 0 0 0 5.1800 -0.2573 2.2975 C 0 0 0 0 0 0 3.8194 -0.3114 1.6286 C 0 0 0 0 0 0 3.3543 -1.5281 1.0607 C 0 0 0 0 0 0 2.0920 -1.5947 0.4278 C 0 0 0 0 0 0 1.3203 -0.4233 0.3830 C 0 0 0 0 0 0 1.7664 0.7590 0.9360 C 0 0 0 0 0 0 3.0152 0.8525 1.5704 C 0 0 0 0 0 0 0.8324 1.7263 0.7553 O 0 0 0 0 0 0 -0.2276 1.1127 0.0673 C 0 0 0 0 0 0 0.0920 -0.2359 -0.1618 O 0 0 0 0 0 0 10.4610 -1.7669 1.9360 N 0 0 0 0 0 0 12.2016 -1.0549 -1.8214 H 0 0 0 0 0 0 12.4165 -0.7752 -0.0945 H 0 0 0 0 0 0 13.5046 -1.8603 -0.9562 H 0 0 0 0 0 0 11.8652 -3.2184 0.3398 H 0 0 0 0 0 0 11.6412 -3.4756 -1.3522 H 0 0 0 0 0 0 5.9645 -0.9468 0.4618 H 0 0 0 0 0 0 5.4250 0.7657 2.5884 H 0 0 0 0 0 0 5.1437 -0.8479 3.2151 H 0 0 0 0 0 0 3.9641 -2.4186 1.1161 H 0 0 0 0 0 0 1.7273 -2.5142 -0.0056 H 0 0 0 0 0 0 3.3423 1.7902 1.9950 H 0 0 0 0 0 0 -0.3868 1.6181 -0.8859 H 0 0 0 0 0 0 -1.1375 1.1763 0.6655 H 0 0 0 0 0 0 10.0839 -1.4018 2.8069 H 0 0 0 0 0 0 11.4578 -1.9312 1.9215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 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 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04295415 > 39.9073 > 0.000114859 > 1 > ZINC04295415-1422 $$$$ ZINC04295515 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.2459 -0.0178 0.1492 C 0 0 0 0 0 0 0.1920 1.5160 0.2275 C 0 0 0 0 0 0 -0.7344 1.9759 1.2749 N 0 0 0 0 0 0 -2.0990 2.1338 1.0008 C 0 0 0 0 0 0 -2.7715 2.5716 2.0782 C 0 0 0 0 0 0 -1.7379 2.7946 3.4809 S 0 0 0 0 0 0 -0.3464 2.2755 2.5534 C 0 0 0 0 0 0 1.1791 2.1892 3.2240 S 0 0 0 0 0 0 -4.2090 2.8463 2.2113 C 0 0 0 0 0 0 -5.0223 2.6349 1.3105 O 0 0 0 0 0 0 -4.5549 3.3685 3.4045 N 0 0 0 0 0 0 -5.8281 3.7853 3.9019 C 0 0 0 0 0 0 -7.0245 3.2148 3.3974 C 0 0 0 0 0 0 -8.2807 3.6105 3.8857 C 0 0 0 0 0 0 -8.3639 4.5776 4.8978 C 0 0 0 0 0 0 -7.1884 5.1391 5.4262 C 0 0 0 0 0 0 -5.9063 4.7554 4.9525 C 0 0 0 0 0 0 -4.6865 5.3818 5.5771 C 0 0 0 0 0 0 -3.5304 5.0064 5.3621 O 0 0 0 0 0 0 -4.9741 6.4032 6.4068 O 0 0 0 0 0 0 -3.9203 7.0876 7.0623 C 0 0 0 0 0 0 -2.6406 1.8540 -0.2451 N 0 0 0 0 0 0 0.6132 -0.4480 1.0815 H 0 0 0 0 0 0 -0.7391 -0.4415 -0.0488 H 0 0 0 0 0 0 0.9145 -0.3416 -0.6486 H 0 0 0 0 0 0 1.1945 1.9133 0.3891 H 0 0 0 0 0 0 -0.1160 1.9261 -0.7341 H 0 0 0 0 0 0 -3.7733 3.6002 4.0048 H 0 0 0 0 0 0 -7.0056 2.4559 2.6297 H 0 0 0 0 0 0 -9.1795 3.1673 3.4822 H 0 0 0 0 0 0 -9.3292 4.8836 5.2753 H 0 0 0 0 0 0 -7.2963 5.8702 6.2142 H 0 0 0 0 0 0 -3.3503 6.4075 7.6967 H 0 0 0 0 0 0 -3.2411 7.5400 6.3384 H 0 0 0 0 0 0 -4.3259 7.8803 7.6906 H 0 0 0 0 0 0 -2.1222 1.4096 -0.9896 H 0 0 0 0 0 0 -3.6451 1.9283 -0.3869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04295515 > 53.6541 > 0.000140992 > 1 > ZINC04295515-1423 $$$$ ZINC04308340 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0984 0.9097 0.0365 C 0 0 0 0 0 0 -0.7247 1.5752 1.2776 C 0 0 0 0 0 0 -0.7499 3.1276 1.2883 C 0 0 0 0 0 0 0.6545 3.7288 1.2273 C 0 0 0 0 0 0 1.5226 3.5649 2.0845 O 0 0 0 0 0 0 0.7598 4.4510 0.1101 N 0 0 0 0 0 0 -0.3675 4.4032 -0.6118 C 0 0 0 0 0 0 -0.5619 4.9535 -1.6916 O 0 0 0 0 0 0 -1.2665 3.6612 0.0401 N 0 0 0 0 0 0 1.9940 5.1052 -0.3361 C 0 0 0 0 0 0 2.8375 4.1638 -1.2111 C 0 0 0 0 0 0 2.4404 3.0190 -1.4382 O 0 0 0 0 0 0 4.1253 4.6906 -1.7555 C 0 0 0 0 0 0 4.5822 6.0044 -1.4841 C 0 0 0 0 0 0 5.8043 6.4606 -2.0182 C 0 0 0 0 0 0 6.5835 5.6138 -2.8271 C 0 0 0 0 0 0 6.1410 4.3079 -3.1032 C 0 0 0 0 0 0 4.9197 3.8496 -2.5705 C 0 0 0 0 0 0 8.3329 6.2726 -3.5892 Br 0 0 0 0 0 0 -1.5558 3.6516 2.5077 C 0 0 0 0 0 0 -1.8214 5.1695 2.5504 C 0 0 0 0 0 0 -0.1437 -0.1763 0.1204 H 0 0 0 0 0 0 0.9522 1.1776 -0.0802 H 0 0 0 0 0 0 -0.6181 1.1852 -0.8814 H 0 0 0 0 0 0 -1.7437 1.2006 1.3795 H 0 0 0 0 0 0 -0.1955 1.2236 2.1654 H 0 0 0 0 0 0 -2.1867 3.4685 -0.3195 H 0 0 0 0 0 0 1.7503 6.0034 -0.9051 H 0 0 0 0 0 0 2.5831 5.4190 0.5266 H 0 0 0 0 0 0 4.0127 6.6834 -0.8676 H 0 0 0 0 0 0 6.1493 7.4627 -1.8092 H 0 0 0 0 0 0 6.7405 3.6588 -3.7245 H 0 0 0 0 0 0 4.5936 2.8425 -2.7924 H 0 0 0 0 0 0 -2.5191 3.1418 2.5451 H 0 0 0 0 0 0 -1.0385 3.3610 3.4242 H 0 0 0 0 0 0 -2.4011 5.5045 1.6898 H 0 0 0 0 0 0 -2.3893 5.4321 3.4435 H 0 0 0 0 0 0 -0.8949 5.7436 2.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 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 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04308340 > -11.2952 > 6.99552e-05 > 1 > ZINC04308340-1424 $$$$ ZINC04308506 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.0160 1.1907 1.1199 C 0 0 0 0 0 0 -3.6420 1.8103 0.7948 C 0 0 0 0 0 0 -2.6315 0.8887 0.0579 C 0 0 2 0 0 0 -3.0996 0.4877 -1.3455 C 0 0 0 0 0 0 -3.3725 1.2878 -2.2432 O 0 0 0 0 0 0 -3.1727 -0.8452 -1.4135 N 0 0 0 0 0 0 -2.8404 -1.4035 -0.2414 C 0 0 0 0 0 0 -2.7692 -2.6037 0.0063 O 0 0 0 0 0 0 -2.6107 -0.4372 0.6491 N 0 0 0 0 0 0 -3.3640 -1.5936 -2.6561 C 0 0 0 0 0 0 -2.0868 -1.6841 -3.4737 C 0 0 0 0 0 0 -1.8193 -0.7231 -4.4834 C 0 0 0 0 0 0 -0.6217 -0.7778 -5.2322 C 0 0 0 0 0 0 0.2867 -1.8070 -4.9395 C 0 0 0 0 0 0 0.0321 -2.7395 -3.9553 C 0 0 0 0 0 0 -1.1492 -2.7082 -3.1976 C 0 0 0 0 0 0 1.0691 -3.6109 -3.8751 O 0 0 0 0 0 0 1.9929 -3.1981 -4.8494 C 0 0 0 0 0 0 1.4910 -2.0644 -5.5094 O 0 0 0 0 0 0 -1.2335 1.5316 -0.0267 C 0 0 0 0 0 0 -0.0825 0.8898 0.4983 C 0 0 0 0 0 0 1.1837 1.5019 0.4124 C 0 0 0 0 0 0 1.3210 2.7623 -0.1947 C 0 0 0 0 0 0 0.1898 3.4117 -0.7180 C 0 0 0 0 0 0 -1.0769 2.8018 -0.6330 C 0 0 0 0 0 0 2.5382 3.3482 -0.2742 F 0 0 0 0 0 0 -5.6551 1.9203 1.6178 H 0 0 0 0 0 0 -5.5366 0.8676 0.2179 H 0 0 0 0 0 0 -4.9288 0.3318 1.7858 H 0 0 0 0 0 0 -3.1920 2.1446 1.7303 H 0 0 0 0 0 0 -3.8032 2.7163 0.2086 H 0 0 0 0 0 0 -2.3444 -0.6182 1.6022 H 0 0 0 0 0 0 -3.7277 -2.6007 -2.4432 H 0 0 0 0 0 0 -4.1453 -1.1189 -3.2525 H 0 0 0 0 0 0 -2.5302 0.0677 -4.6786 H 0 0 0 0 0 0 -0.4068 -0.0504 -6.0007 H 0 0 0 0 0 0 -1.3272 -3.4431 -2.4256 H 0 0 0 0 0 0 2.9425 -2.9528 -4.3725 H 0 0 0 0 0 0 2.1477 -4.0019 -5.5701 H 0 0 0 0 0 0 -0.1420 -0.0797 0.9693 H 0 0 0 0 0 0 2.0563 1.0056 0.8108 H 0 0 0 0 0 0 0.2983 4.3779 -1.1882 H 0 0 0 0 0 0 -1.9299 3.3157 -1.0533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04308506 > 3_S_9_4_20_2 > 16.6281 > 8.50933e-05 > 1 > 3_S_9_4_20_2 > 3_S_9_4_20_2 > ZINC04308506-1425 $$$$ ZINC04309957 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.2123 4.4292 0.6977 C 0 0 0 0 0 0 1.3377 3.5829 0.3009 N 0 0 0 0 0 0 2.5747 4.3297 0.0717 C 0 0 0 0 0 0 1.2411 2.2461 0.1440 C 0 0 0 0 0 0 -0.0178 1.6195 -0.0022 C 0 0 0 0 0 0 -0.0887 0.2205 -0.1637 C 0 0 0 0 0 0 1.0412 -0.5322 -0.1830 N 0 3 0 0 0 0 2.2659 0.0367 -0.0419 C 0 0 0 0 0 0 2.3962 1.4312 0.1211 C 0 0 0 0 0 0 0.9331 -2.0033 -0.3204 C 0 0 0 0 0 0 0.9725 -2.3940 -1.8002 C 0 0 0 0 0 0 1.1156 -1.5189 -2.6474 O 0 0 0 0 0 0 0.8377 -3.7035 -2.0804 N 0 0 0 0 0 0 0.8089 -4.3658 -3.3418 C 0 0 0 0 0 0 1.2121 -3.7770 -4.5651 C 0 0 0 0 0 0 1.1565 -4.5193 -5.7615 C 0 0 0 0 0 0 0.7063 -5.8594 -5.7643 C 0 0 0 0 0 0 0.3152 -6.4454 -4.5400 C 0 0 0 0 0 0 0.3688 -5.7086 -3.3429 C 0 0 0 0 0 0 -0.1121 -6.4608 -1.8621 Cl 0 0 0 0 0 0 0.6486 -6.6345 -7.0199 N 0 3 0 0 0 0 1.0030 -6.0809 -8.0546 O 0 0 0 0 0 0 0.2491 -7.7920 -6.9627 O 0 5 0 0 0 0 -0.3949 3.9469 1.4648 H 0 0 0 0 0 0 0.5480 5.3797 1.1161 H 0 0 0 0 0 0 -0.4239 4.6510 -0.1604 H 0 0 0 0 0 0 3.2343 4.2586 0.9377 H 0 0 0 0 0 0 3.1077 3.9532 -0.8025 H 0 0 0 0 0 0 2.3816 5.3881 -0.1120 H 0 0 0 0 0 0 -0.9294 2.2017 -0.0110 H 0 0 0 0 0 0 -1.0240 -0.3044 -0.2913 H 0 0 0 0 0 0 3.1164 -0.6284 -0.0707 H 0 0 0 0 0 0 3.3817 1.8625 0.2352 H 0 0 0 0 0 0 1.7591 -2.4604 0.2255 H 0 0 0 0 0 0 -0.0008 -2.3225 0.1438 H 0 0 0 0 0 0 0.6722 -4.3377 -1.3088 H 0 0 0 0 0 0 1.5755 -2.7624 -4.6242 H 0 0 0 0 0 0 1.4657 -4.0542 -6.6879 H 0 0 0 0 0 0 -0.0284 -7.4700 -4.5169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 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 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 3 7 1 21 1 23 -1 M END > ZINC04309957 > -2.66294 > 0.000148479 > 1 > ZINC04309957-1426 $$$$ ZINC04316884 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.0759 -6.5975 3.1203 C 0 0 0 0 0 0 3.7840 -7.6822 3.6762 C 0 0 0 0 0 0 3.1584 -8.9331 3.8291 C 0 0 0 0 0 0 1.8214 -9.1004 3.4253 C 0 0 0 0 0 0 1.1113 -8.0178 2.8693 C 0 0 0 0 0 0 1.7281 -6.7543 2.7098 C 0 0 0 0 0 0 0.9402 -5.6320 2.1160 C 0 0 0 0 0 0 -0.2313 -5.7619 1.7573 O 0 0 0 0 0 0 1.6509 -4.2843 1.9637 C 0 0 0 0 0 0 0.6024 -2.9889 1.2312 S 0 0 0 0 0 0 1.7179 -1.5801 1.1981 C 0 0 0 0 0 0 1.2630 -0.2831 0.6661 C 0 0 0 0 0 0 2.1184 0.7186 0.6637 C 0 0 0 0 0 0 3.4101 0.5608 1.1469 N 0 0 0 0 0 0 4.0408 1.3489 1.1307 H 0 0 0 0 0 0 3.8329 -0.6318 1.6377 C 0 0 0 0 0 0 4.9818 -0.7336 2.0562 O 0 0 0 0 0 0 2.9212 -1.7108 1.6436 N 0 0 0 0 0 0 1.5668 1.9956 0.1048 C 0 0 0 0 0 0 0.1109 1.5846 -0.2683 C 0 0 0 0 0 0 -0.0799 0.0828 0.1049 C 0 0 0 0 0 0 4.0287 -10.2570 4.5096 Cl 0 0 0 0 0 0 3.5925 -5.6541 3.0202 H 0 0 0 0 0 0 4.8111 -7.5570 3.9874 H 0 0 0 0 0 0 1.3406 -10.0608 3.5424 H 0 0 0 0 0 0 0.0838 -8.1639 2.5641 H 0 0 0 0 0 0 2.5320 -4.4162 1.3361 H 0 0 0 0 0 0 1.9878 -3.9475 2.9438 H 0 0 0 0 0 0 2.1373 2.3141 -0.7686 H 0 0 0 0 0 0 1.5878 2.7873 0.8547 H 0 0 0 0 0 0 -0.0677 1.7386 -1.3333 H 0 0 0 0 0 0 -0.6093 2.2050 0.2667 H 0 0 0 0 0 0 -0.8589 -0.0585 0.8549 H 0 0 0 0 0 0 -0.3100 -0.5312 -0.7666 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04316884 > 11.4577 > 6.96273e-05 > 1 > ZINC04316884-1427 $$$$ ZINC04316884 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.0807 -6.5934 3.1415 C 0 0 0 0 0 0 3.7724 -7.6819 3.7105 C 0 0 0 0 0 0 3.1374 -8.9295 3.8511 C 0 0 0 0 0 0 1.8075 -9.0896 3.4219 C 0 0 0 0 0 0 1.1140 -8.0031 2.8529 C 0 0 0 0 0 0 1.7404 -6.7428 2.7054 C 0 0 0 0 0 0 0.9691 -5.6165 2.0968 C 0 0 0 0 0 0 -0.1959 -5.7420 1.7167 O 0 0 0 0 0 0 1.6889 -4.2725 1.9578 C 0 0 0 0 0 0 0.6628 -2.9735 1.2064 S 0 0 0 0 0 0 1.6994 -1.5548 1.1609 C 0 0 0 0 0 0 1.2600 -0.3349 0.6447 C 0 0 0 0 0 0 2.1593 0.7056 0.6582 C 0 0 0 0 0 0 3.4039 0.5934 1.1353 N 0 0 0 0 0 0 5.0242 -1.6541 2.3782 H 0 0 0 0 0 0 3.7147 -0.6097 1.6022 C 0 0 0 0 0 0 4.9583 -0.7612 2.0912 O 0 0 0 0 0 0 2.9490 -1.6962 1.6492 N 0 0 0 0 0 0 1.5770 1.9604 0.0755 C 0 0 0 0 0 0 0.0891 1.5867 -0.1710 C 0 0 0 0 0 0 -0.0646 0.0578 0.0524 C 0 0 0 0 0 0 3.9880 -10.2578 4.5478 Cl 0 0 0 0 0 0 3.6029 -5.6526 3.0510 H 0 0 0 0 0 0 4.7940 -7.5631 4.0414 H 0 0 0 0 0 0 1.3192 -10.0473 3.5296 H 0 0 0 0 0 0 0.0917 -8.1433 2.5281 H 0 0 0 0 0 0 2.5806 -4.4051 1.3459 H 0 0 0 0 0 0 2.0082 -3.9336 2.9427 H 0 0 0 0 0 0 2.0916 2.1988 -0.8555 H 0 0 0 0 0 0 1.6870 2.7999 0.7623 H 0 0 0 0 0 0 -0.2609 1.9008 -1.1548 H 0 0 0 0 0 0 -0.5252 2.1082 0.5641 H 0 0 0 0 0 0 -0.8880 -0.1828 0.7266 H 0 0 0 0 0 0 -0.2169 -0.4738 -0.8880 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04316884 > -110.01 > 5.60594e-05 > 1 > ZINC04316884-1428 $$$$ ZINC04317071 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.4963 1.5831 7.3017 C 0 0 0 0 0 0 -6.4803 1.5541 8.3106 C 0 0 0 0 0 0 -6.1338 1.8280 9.6465 C 0 0 0 0 0 0 -4.8002 2.1316 9.9750 C 0 0 0 0 0 0 -3.8147 2.1612 8.9684 C 0 0 0 0 0 0 -4.1491 1.8878 7.6209 C 0 0 0 0 0 0 -3.0742 1.9296 6.5837 C 0 0 0 0 0 0 -1.9017 2.1933 6.8547 O 0 0 0 0 0 0 -3.4854 1.6272 5.1400 C 0 0 0 0 0 0 -2.1016 1.7062 3.9592 S 0 0 0 0 0 0 -2.9058 1.3084 2.3965 C 0 0 0 0 0 0 -2.1220 1.2626 1.1340 C 0 0 0 0 0 0 -2.8055 0.9681 0.0133 C 0 0 0 0 0 0 -4.1745 0.7229 0.0795 N 0 0 0 0 0 0 -4.6654 0.5039 -0.7749 H 0 0 0 0 0 0 -4.8701 0.7635 1.2370 C 0 0 0 0 0 0 -6.0752 0.5333 1.2229 O 0 0 0 0 0 0 -4.1693 1.0723 2.4120 N 0 0 0 0 0 0 -2.1831 0.8856 -1.3699 C 0 0 0 0 0 0 -0.7857 1.5318 -1.4031 C 0 0 0 0 0 0 0.0530 1.1229 -0.1802 C 0 0 0 0 0 0 -0.6241 1.5432 1.1400 C 0 0 0 0 0 0 -7.3411 1.7913 10.8771 Cl 0 0 0 0 0 0 -5.8035 1.3671 6.2890 H 0 0 0 0 0 0 -7.5056 1.3213 8.0617 H 0 0 0 0 0 0 -4.5337 2.3419 11.0006 H 0 0 0 0 0 0 -2.7939 2.3965 9.2385 H 0 0 0 0 0 0 -4.2488 2.3410 4.8314 H 0 0 0 0 0 0 -3.9242 0.6306 5.0974 H 0 0 0 0 0 0 -2.8355 1.3486 -2.1113 H 0 0 0 0 0 0 -2.0982 -0.1693 -1.6342 H 0 0 0 0 0 0 -0.8881 2.6180 -1.4203 H 0 0 0 0 0 0 -0.2713 1.2577 -2.3249 H 0 0 0 0 0 0 0.1927 0.0407 -0.1887 H 0 0 0 0 0 0 1.0507 1.5596 -0.2410 H 0 0 0 0 0 0 -0.1436 1.0300 1.9738 H 0 0 0 0 0 0 -0.4860 2.6128 1.3021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04317071 > -3.19956 > 5.10221e-05 > 1 > ZINC04317071-1429 $$$$ ZINC04317071 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5108 1.5906 7.3011 C 0 0 0 0 0 0 -6.4831 1.5714 8.3216 C 0 0 0 0 0 0 -6.1191 1.8474 9.6523 C 0 0 0 0 0 0 -4.7799 2.1434 9.9641 C 0 0 0 0 0 0 -3.8062 2.1633 8.9457 C 0 0 0 0 0 0 -4.1581 1.8876 7.6031 C 0 0 0 0 0 0 -3.0946 1.9191 6.5536 C 0 0 0 0 0 0 -1.9179 2.1762 6.8119 O 0 0 0 0 0 0 -3.5236 1.6150 5.1158 C 0 0 0 0 0 0 -2.1548 1.6813 3.9207 S 0 0 0 0 0 0 -2.8819 1.2971 2.3623 C 0 0 0 0 0 0 -2.1224 1.2513 1.1817 C 0 0 0 0 0 0 -2.8463 0.9551 0.0125 C 0 0 0 0 0 0 -4.1661 0.7203 0.0434 N 0 0 0 0 0 0 -6.3485 0.6376 2.1448 H 0 0 0 0 0 0 -4.7573 0.7878 1.2216 C 0 0 0 0 0 0 -6.0809 0.5518 1.2477 O 0 0 0 0 0 0 -4.2059 1.0628 2.3896 N 0 0 0 0 0 0 -2.1783 0.8691 -1.3485 C 0 0 0 0 0 0 -0.8000 1.5474 -1.3795 C 0 0 0 0 0 0 0.0507 1.1426 -0.1683 C 0 0 0 0 0 0 -0.6234 1.5335 1.1576 C 0 0 0 0 0 0 -7.3123 1.8225 10.8968 Cl 0 0 0 0 0 0 -5.8300 1.3734 6.2928 H 0 0 0 0 0 0 -7.5129 1.3444 8.0864 H 0 0 0 0 0 0 -4.4996 2.3555 10.9857 H 0 0 0 0 0 0 -2.7807 2.3928 9.2027 H 0 0 0 0 0 0 -4.2845 2.3322 4.8097 H 0 0 0 0 0 0 -3.9677 0.6208 5.0776 H 0 0 0 0 0 0 -2.8302 1.3091 -2.1041 H 0 0 0 0 0 0 -2.0765 -0.1868 -1.6002 H 0 0 0 0 0 0 -0.9347 2.6297 -1.3672 H 0 0 0 0 0 0 -0.2862 1.3080 -2.3106 H 0 0 0 0 0 0 0.2006 0.0619 -0.1912 H 0 0 0 0 0 0 1.0452 1.5875 -0.2269 H 0 0 0 0 0 0 -0.1315 1.0142 1.9815 H 0 0 0 0 0 0 -0.4856 2.6008 1.3369 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04317071 > -119.536 > 6.54299e-05 > 1 > ZINC04317071-1430 $$$$ ZINC04317086 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.4968 1.5828 7.3006 C 0 0 0 0 0 0 -6.4808 1.5539 8.3098 C 0 0 0 0 0 0 -6.1344 1.8276 9.6453 C 0 0 0 0 0 0 -4.8013 2.1311 9.9739 C 0 0 0 0 0 0 -3.8153 2.1608 8.9675 C 0 0 0 0 0 0 -4.1496 1.8875 7.6198 C 0 0 0 0 0 0 -3.0746 1.9293 6.5827 C 0 0 0 0 0 0 -1.9021 2.1930 6.8539 O 0 0 0 0 0 0 -3.4855 1.6269 5.1389 C 0 0 0 0 0 0 -2.1015 1.7060 3.9583 S 0 0 0 0 0 0 -2.9054 1.3082 2.3954 C 0 0 0 0 0 0 -2.1213 1.2626 1.1331 C 0 0 0 0 0 0 -2.8046 0.9681 0.0122 C 0 0 0 0 0 0 -4.1737 0.7229 0.0781 N 0 0 0 0 0 0 -4.6643 0.5039 -0.7764 H 0 0 0 0 0 0 -4.8695 0.7634 1.2355 C 0 0 0 0 0 0 -6.0745 0.5332 1.2211 O 0 0 0 0 0 0 -4.1689 1.0722 2.4106 N 0 0 0 0 0 0 -2.1819 0.8857 -1.3709 C 0 0 0 0 0 0 -0.7846 1.5320 -1.4037 C 0 0 0 0 0 0 0.0539 1.1230 -0.1807 C 0 0 0 0 0 0 -0.6234 1.5432 1.1394 C 0 0 0 0 0 0 -7.0819 1.7988 10.6108 F 0 0 0 0 0 0 -5.8043 1.3667 6.2880 H 0 0 0 0 0 0 -7.5067 1.3214 8.0640 H 0 0 0 0 0 0 -4.5381 2.3409 11.0002 H 0 0 0 0 0 0 -2.7947 2.3961 9.2380 H 0 0 0 0 0 0 -4.2489 2.3407 4.8302 H 0 0 0 0 0 0 -3.9244 0.6304 5.0962 H 0 0 0 0 0 0 -2.8342 1.3488 -2.1124 H 0 0 0 0 0 0 -2.0970 -0.1692 -1.6351 H 0 0 0 0 0 0 -0.8870 2.6181 -1.4209 H 0 0 0 0 0 0 -0.2700 1.2579 -2.3254 H 0 0 0 0 0 0 0.1936 0.0408 -0.1892 H 0 0 0 0 0 0 1.0517 1.5597 -0.2412 H 0 0 0 0 0 0 -0.1432 1.0300 1.9733 H 0 0 0 0 0 0 -0.4854 2.6128 1.3016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 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 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04317086 > -3.39697 > 7.00889e-05 > 1 > ZINC04317086-1431 $$$$ ZINC04317086 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5110 1.5905 7.3001 C 0 0 0 0 0 0 -6.4832 1.5714 8.3209 C 0 0 0 0 0 0 -6.1193 1.8473 9.6512 C 0 0 0 0 0 0 -4.7806 2.1432 9.9631 C 0 0 0 0 0 0 -3.8064 2.1631 8.9450 C 0 0 0 0 0 0 -4.1582 1.8875 7.6022 C 0 0 0 0 0 0 -3.0946 1.9190 6.5527 C 0 0 0 0 0 0 -1.9179 2.1760 6.8111 O 0 0 0 0 0 0 -3.5235 1.6148 5.1148 C 0 0 0 0 0 0 -2.1545 1.6811 3.9199 S 0 0 0 0 0 0 -2.8815 1.2971 2.3614 C 0 0 0 0 0 0 -2.1218 1.2513 1.1809 C 0 0 0 0 0 0 -2.8456 0.9551 0.0116 C 0 0 0 0 0 0 -4.1654 0.7204 0.0423 N 0 0 0 0 0 0 -6.3480 0.6376 2.1434 H 0 0 0 0 0 0 -4.7568 0.7878 1.2204 C 0 0 0 0 0 0 -6.0803 0.5518 1.2463 O 0 0 0 0 0 0 -4.2055 1.0628 2.3885 N 0 0 0 0 0 0 -2.1773 0.8691 -1.3494 C 0 0 0 0 0 0 -0.7990 1.5474 -1.3802 C 0 0 0 0 0 0 0.0514 1.1425 -0.1688 C 0 0 0 0 0 0 -0.6228 1.5334 1.1569 C 0 0 0 0 0 0 -7.0558 1.8277 10.6276 F 0 0 0 0 0 0 -5.8304 1.3734 6.2919 H 0 0 0 0 0 0 -7.5136 1.3449 8.0889 H 0 0 0 0 0 0 -4.5035 2.3547 10.9855 H 0 0 0 0 0 0 -2.7811 2.3926 9.2023 H 0 0 0 0 0 0 -4.2843 2.3321 4.8087 H 0 0 0 0 0 0 -3.9676 0.6207 5.0765 H 0 0 0 0 0 0 -2.8292 1.3091 -2.1051 H 0 0 0 0 0 0 -2.0756 -0.1868 -1.6010 H 0 0 0 0 0 0 -0.9337 2.6297 -1.3678 H 0 0 0 0 0 0 -0.2851 1.3079 -2.3112 H 0 0 0 0 0 0 0.2013 0.0618 -0.1918 H 0 0 0 0 0 0 1.0459 1.5874 -0.2273 H 0 0 0 0 0 0 -0.1311 1.0141 1.9809 H 0 0 0 0 0 0 -0.4849 2.6007 1.3363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04317086 > -119.738 > 5.47589e-05 > 1 > ZINC04317086-1432 $$$$ ZINC04334681 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 1.2487 3.2079 1.2824 C 0 0 0 0 0 0 2.4902 3.8193 1.5725 C 0 0 0 0 0 0 3.6158 2.9899 1.6874 C 0 0 0 0 0 0 3.5265 1.6234 1.5249 C 0 0 0 0 0 0 2.3064 0.9920 1.2365 C 0 0 0 0 0 0 1.1476 1.7981 1.1131 C 0 0 0 0 0 0 -0.1390 1.1514 0.8111 C 0 0 0 0 0 0 -1.2277 1.8231 0.6868 N 0 0 0 0 0 0 -2.3371 1.1433 0.4131 N 0 0 0 0 0 0 -3.5631 1.6829 0.2477 C 0 0 0 0 0 0 -4.6937 0.8724 -0.0261 C 0 0 0 0 0 0 -4.8973 -0.5625 -0.1849 C 0 0 0 0 0 0 -6.2160 -0.8441 -0.4657 C 0 0 0 0 0 0 -7.2547 0.5483 -0.5469 S 0 0 0 0 0 0 -5.9059 1.6104 -0.1885 C 0 0 0 0 0 0 -6.0513 2.9604 -0.0959 N 0 0 0 0 0 0 -4.8991 3.5658 0.1724 C 0 0 0 0 0 0 -3.7008 3.0214 0.3423 N 0 0 0 0 0 0 -6.7620 -2.2158 -0.6957 C 0 0 0 0 0 0 -5.6486 -3.2339 -0.9937 C 0 0 0 0 0 0 -4.4605 -3.0603 -0.0299 C 0 0 0 0 0 0 -3.8515 -1.6451 -0.0958 C 0 0 0 0 0 0 4.7529 1.0651 1.6870 O 0 0 0 0 0 0 5.6268 2.1311 1.9592 C 0 0 0 0 0 0 4.9004 3.3332 1.9566 O 0 0 0 0 0 0 0.3682 3.8290 1.1896 H 0 0 0 0 0 0 2.5715 4.8883 1.7017 H 0 0 0 0 0 0 2.2664 -0.0801 1.1144 H 0 0 0 0 0 0 -0.1437 0.0663 0.6933 H 0 0 0 0 0 0 -2.3182 0.1415 0.3084 H 0 0 0 0 0 0 -4.9422 4.6414 0.2606 H 0 0 0 0 0 0 -7.3107 -2.5284 0.1935 H 0 0 0 0 0 0 -7.4838 -2.2036 -1.5133 H 0 0 0 0 0 0 -6.0436 -4.2492 -0.9467 H 0 0 0 0 0 0 -5.2936 -3.0867 -2.0146 H 0 0 0 0 0 0 -4.8160 -3.2442 0.9851 H 0 0 0 0 0 0 -3.6923 -3.8099 -0.2231 H 0 0 0 0 0 0 -3.2145 -1.4993 0.7770 H 0 0 0 0 0 0 -3.1994 -1.5850 -0.9685 H 0 0 0 0 0 0 6.0892 1.9856 2.9363 H 0 0 0 0 0 0 6.4041 2.1721 1.1951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 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 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04334681 > -7.29287 > 6.99719e-05 > 1 > ZINC04334681-1433 $$$$ ZINC04342176 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 5.6422 -3.3933 -1.0841 C 0 0 0 0 0 0 5.1561 -2.8001 0.2528 C 0 0 0 0 0 0 6.2421 -1.8247 0.7564 C 0 0 0 0 0 0 5.0212 -3.9283 1.2946 C 0 0 0 0 0 0 3.7890 -2.1222 0.0475 C 0 0 0 0 0 0 2.6912 -2.8919 -0.4037 C 0 0 0 0 0 0 1.4271 -2.3051 -0.6036 C 0 0 0 0 0 0 1.2288 -0.9313 -0.3487 C 0 0 0 0 0 0 2.3197 -0.1526 0.0837 C 0 0 0 0 0 0 3.5840 -0.7406 0.2853 C 0 0 0 0 0 0 -0.0838 -0.2901 -0.5535 C 0 0 0 0 0 0 -1.2150 -0.7178 -0.1039 N 0 0 0 0 0 0 -1.2584 -1.7785 0.7372 N 0 0 0 0 0 0 -2.4457 -2.3441 1.2467 C 0 0 0 0 0 0 -2.2750 -3.4545 2.1779 C 0 0 0 0 0 0 -3.2593 -4.0778 2.7300 N 0 0 0 0 0 0 -4.5354 -3.6711 2.4233 N 0 0 0 0 0 0 -5.2786 -4.1819 2.8754 H 0 0 0 0 0 0 -4.8871 -2.6699 1.5887 C 0 0 0 0 0 0 -6.0730 -2.4122 1.4032 O 0 0 0 0 0 0 -3.7428 -1.9749 0.9705 C 0 0 0 0 0 0 -4.1693 -0.6878 -0.1129 Cl 0 0 0 0 0 0 5.7294 -2.6196 -1.8480 H 0 0 0 0 0 0 6.6212 -3.8623 -0.9803 H 0 0 0 0 0 0 4.9635 -4.1544 -1.4688 H 0 0 0 0 0 0 5.9745 -1.3839 1.7175 H 0 0 0 0 0 0 7.1969 -2.3331 0.8960 H 0 0 0 0 0 0 6.4168 -1.0143 0.0477 H 0 0 0 0 0 0 4.3276 -4.7053 0.9738 H 0 0 0 0 0 0 5.9792 -4.4147 1.4813 H 0 0 0 0 0 0 4.6596 -3.5411 2.2479 H 0 0 0 0 0 0 2.8127 -3.9447 -0.6107 H 0 0 0 0 0 0 0.6089 -2.9098 -0.9697 H 0 0 0 0 0 0 2.1888 0.9035 0.2730 H 0 0 0 0 0 0 4.3839 -0.1005 0.6234 H 0 0 0 0 0 0 -0.0912 0.6342 -1.1323 H 0 0 0 0 0 0 -0.3503 -2.1384 1.0180 H 0 0 0 0 0 0 -1.2431 -3.7374 2.3885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 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 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC04342176 > 57.5393 > 0.000163469 > 1 > ZINC04342176-1434 $$$$ ZINC04349220 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.7473 2.9812 -2.6645 C 0 0 0 0 0 0 5.0449 2.4866 -3.9347 C 0 0 0 0 0 0 4.5324 1.2579 -4.1886 C 0 0 0 0 0 0 3.7914 1.2307 -5.7798 S 0 0 0 0 0 0 4.2049 2.8963 -6.0827 C 0 0 0 0 0 0 3.7958 3.6591 -7.5086 S 0 0 0 0 0 0 4.8697 3.3909 -4.9995 N 0 0 0 0 0 0 5.3762 4.7700 -4.9362 C 0 0 0 0 0 0 4.5277 0.1020 -3.2838 C 0 0 0 0 0 0 5.1150 0.1965 -2.1342 N 0 0 0 0 0 0 4.9913 -0.9095 -1.2844 N 0 0 2 0 0 0 4.1409 -0.7077 0.1956 S 0 0 0 0 0 0 4.8060 0.3809 0.9256 O 0 0 0 0 0 0 4.0154 -2.0461 0.7893 O 0 0 0 0 0 0 2.5225 -0.1458 -0.3336 C 0 0 0 0 0 0 1.4796 -1.0770 -0.5075 C 0 0 0 0 0 0 0.2160 -0.6337 -0.9484 C 0 0 0 0 0 0 0.0020 0.7351 -1.2111 C 0 0 0 0 0 0 1.0470 1.6643 -1.0303 C 0 0 0 0 0 0 2.3102 1.2238 -0.5873 C 0 0 0 0 0 0 3.8417 -1.1970 -3.6800 C 0 0 0 0 0 0 6.6571 2.4049 -2.4936 H 0 0 0 0 0 0 6.0372 4.0290 -2.6619 H 0 0 0 0 0 0 5.0964 2.8459 -1.8003 H 0 0 0 0 0 0 6.4476 4.7669 -4.7353 H 0 0 0 0 0 0 5.2353 5.3436 -5.8512 H 0 0 0 0 0 0 4.8744 5.3167 -4.1376 H 0 0 0 0 0 0 5.9110 -1.2907 -1.0678 H 0 0 0 0 0 0 1.6565 -2.1234 -0.3035 H 0 0 0 0 0 0 -0.5886 -1.3426 -1.0828 H 0 0 0 0 0 0 -0.9678 1.0742 -1.5478 H 0 0 0 0 0 0 0.8803 2.7135 -1.2289 H 0 0 0 0 0 0 3.1227 1.9227 -0.4473 H 0 0 0 0 0 0 2.9675 -1.3799 -3.0559 H 0 0 0 0 0 0 3.5005 -1.2049 -4.7119 H 0 0 0 0 0 0 4.5173 -2.0467 -3.5788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04349220 > 27.0107 > 0.00015905 > 1 > 11_R_12_10_28 > 11_R_12_10_28 > ZINC04349220-1435 $$$$ ZINC04355997 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2502 5.3906 6.1930 C 0 0 0 0 0 0 -2.3320 4.3719 5.9778 C 0 0 0 0 0 0 -2.4214 3.3842 4.9468 C 0 0 0 0 0 0 -3.6026 2.7671 5.2670 C 0 0 0 0 0 0 -4.1487 3.3482 6.3862 N 0 0 0 0 0 0 -3.3563 4.3426 6.8228 N 0 0 0 0 0 0 -5.3764 3.0373 7.0885 C 0 0 0 0 0 0 -4.2160 1.7327 4.6300 O 0 0 0 0 0 0 -1.4540 3.1807 3.8926 C 0 0 0 0 0 0 -1.4479 2.2660 2.9017 C 0 0 0 0 0 0 -0.4346 2.1421 1.8822 C 0 0 0 0 0 0 0.5771 2.8254 1.7141 O 0 0 0 0 0 0 -0.8394 1.1002 1.1350 N 0 0 0 0 0 0 -2.0149 0.6025 1.5649 C 0 0 0 0 0 0 -2.6588 -0.3152 1.0622 O 0 0 0 0 0 0 -2.3694 1.2888 2.6452 N 0 0 0 0 0 0 -0.1960 0.6980 -0.1167 C 0 0 0 0 0 0 -0.6649 1.5223 -1.3042 C 0 0 0 0 0 0 -1.8136 1.1332 -2.0249 C 0 0 0 0 0 0 -2.2593 1.9070 -3.1146 C 0 0 0 0 0 0 -1.5618 3.0725 -3.4841 C 0 0 0 0 0 0 -0.4191 3.4665 -2.7627 C 0 0 0 0 0 0 0.0286 2.6942 -1.6728 C 0 0 0 0 0 0 -1.9920 3.8161 -4.5300 F 0 0 0 0 0 0 -1.1642 6.0547 5.3332 H 0 0 0 0 0 0 -1.4483 6.0093 7.0689 H 0 0 0 0 0 0 -0.2846 4.9080 6.3420 H 0 0 0 0 0 0 -5.3498 2.0046 7.4360 H 0 0 0 0 0 0 -5.4965 3.6944 7.9511 H 0 0 0 0 0 0 -6.2269 3.1765 6.4211 H 0 0 0 0 0 0 -5.0205 1.5647 5.0972 H 0 0 0 0 0 0 -0.6103 3.8577 3.8867 H 0 0 0 0 0 0 -3.2069 1.1733 3.2065 H 0 0 0 0 0 0 -0.3866 -0.3587 -0.3135 H 0 0 0 0 0 0 0.8876 0.7859 -0.0195 H 0 0 0 0 0 0 -2.3584 0.2434 -1.7412 H 0 0 0 0 0 0 -3.1377 1.6110 -3.6683 H 0 0 0 0 0 0 0.1098 4.3639 -3.0468 H 0 0 0 0 0 0 0.9012 3.0078 -1.1167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 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 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04355997 > -19.0241 > 0.000110932 > 1 > ZINC04355997-1436 $$$$ ZINC04361386 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1926 4.1062 1.2280 C 0 0 0 0 0 0 0.6720 3.4091 -0.0424 C 0 0 0 0 0 0 -0.8433 3.2436 -0.0084 C 0 0 0 0 0 0 -1.6438 4.1781 0.0021 O 0 0 0 0 0 0 -1.1284 1.9412 0.0040 N 0 0 0 0 0 0 -0.0183 1.1940 -0.0109 C 0 0 0 0 0 0 0.0363 -0.0322 0.0052 O 0 0 0 0 0 0 1.0419 2.0058 -0.0558 N 0 0 0 0 0 0 -2.4783 1.3988 0.1483 C 0 0 0 0 0 0 -2.8395 1.2236 1.6245 C 0 0 0 0 0 0 -2.0701 1.5365 2.5351 O 0 0 0 0 0 0 -4.0594 0.7051 1.7849 O 0 0 0 0 0 0 -4.5448 0.4802 3.1005 C 0 0 0 0 0 0 -5.9454 -0.1132 3.1412 C 0 0 0 0 0 0 -6.6578 -0.4001 1.9536 C 0 0 0 0 0 0 -7.9537 -0.9495 2.0152 C 0 0 0 0 0 0 -8.5471 -1.2163 3.2635 C 0 0 0 0 0 0 -7.8427 -0.9329 4.4491 C 0 0 0 0 0 0 -6.5472 -0.3836 4.3904 C 0 0 0 0 0 0 -5.5677 0.0095 6.1145 Br 0 0 0 0 0 0 1.1399 4.1187 -1.3264 C 0 0 0 0 0 0 2.2810 4.0793 1.2815 H 0 0 0 0 0 0 0.8864 5.1532 1.2518 H 0 0 0 0 0 0 0.8040 3.6367 2.1338 H 0 0 0 0 0 0 1.9904 1.6672 -0.0567 H 0 0 0 0 0 0 -3.2025 2.0654 -0.3209 H 0 0 0 0 0 0 -2.5485 0.4338 -0.3545 H 0 0 0 0 0 0 -3.8665 -0.1941 3.6258 H 0 0 0 0 0 0 -4.5510 1.4233 3.6495 H 0 0 0 0 0 0 -6.2175 -0.2017 0.9873 H 0 0 0 0 0 0 -8.4920 -1.1661 1.1031 H 0 0 0 0 0 0 -9.5410 -1.6377 3.3123 H 0 0 0 0 0 0 -8.2937 -1.1358 5.4094 H 0 0 0 0 0 0 0.7205 3.6559 -2.2211 H 0 0 0 0 0 0 0.8297 5.1649 -1.3281 H 0 0 0 0 0 0 2.2258 4.0976 -1.4200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04361386 > -27.3217 > 0.000113847 > 1 > ZINC04361386-1437 $$$$ ZINC04361474 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.7910 4.2904 -1.5805 C 0 0 0 0 0 0 2.4331 4.0038 -0.1136 C 0 0 1 0 0 0 2.2586 4.9498 0.4005 H 0 0 0 0 0 0 1.1495 3.1860 -0.0099 C 0 0 0 0 0 0 1.2129 1.7735 -0.0165 C 0 0 0 0 0 0 0.0376 1.0020 0.0638 C 0 0 0 0 0 0 -1.2153 1.6373 0.1435 C 0 0 0 0 0 0 -1.2895 3.0430 0.1376 C 0 0 0 0 0 0 -0.1162 3.8192 0.0572 C 0 0 0 0 0 0 -0.2666 5.5410 0.0331 Cl 0 0 0 0 0 0 3.5305 3.3358 0.5035 O 0 0 0 0 0 0 4.4788 4.0302 1.1496 C 0 0 0 0 0 0 4.5238 5.2570 1.2610 O 0 0 0 0 0 0 5.5484 3.1150 1.7482 C 0 0 0 0 0 0 6.5715 3.8951 2.4424 N 0 0 0 0 0 0 7.6500 4.4085 1.8501 C 0 0 0 0 0 0 8.0072 4.2398 0.6845 O 0 0 0 0 0 0 8.4021 5.2619 2.8653 C 0 0 0 0 0 0 7.5281 5.0601 4.0062 N 0 0 0 0 0 0 6.4790 4.2839 3.7195 C 0 0 0 0 0 0 5.5921 3.9816 4.5124 O 0 0 0 0 0 0 8.4314 6.7433 2.4463 C 0 0 0 0 0 0 9.8125 4.7095 3.1420 C 0 0 0 0 0 0 2.9713 3.3676 -2.1321 H 0 0 0 0 0 0 1.9854 4.8282 -2.0807 H 0 0 0 0 0 0 3.6885 4.9053 -1.6526 H 0 0 0 0 0 0 2.1694 1.2754 -0.0826 H 0 0 0 0 0 0 0.0983 -0.0772 0.0630 H 0 0 0 0 0 0 -2.1191 1.0482 0.2052 H 0 0 0 0 0 0 -2.2512 3.5319 0.1921 H 0 0 0 0 0 0 5.0756 2.4181 2.4408 H 0 0 0 0 0 0 6.0028 2.5262 0.9510 H 0 0 0 0 0 0 7.6626 5.4859 4.9088 H 0 0 0 0 0 0 8.8218 7.3766 3.2430 H 0 0 0 0 0 0 9.0638 6.8883 1.5691 H 0 0 0 0 0 0 7.4355 7.1094 2.1892 H 0 0 0 0 0 0 9.7911 3.6450 3.3811 H 0 0 0 0 0 0 10.4565 4.8318 2.2696 H 0 0 0 0 0 0 10.2866 5.2272 3.9760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 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 31 1 0 0 0 14 32 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 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04361474 > 2_S_11_4_1_3 > -25.9196 > 0.000140802 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC04361474-1438 $$$$ ZINC04376528 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6047 1.2415 -8.6403 C 0 0 0 0 0 0 -2.3423 0.5952 -8.5593 O 0 0 0 0 0 0 -1.8077 0.3664 -7.3111 C 0 0 0 0 0 0 -2.4468 0.7003 -6.0968 C 0 0 0 0 0 0 -1.8202 0.4278 -4.8687 C 0 0 0 0 0 0 -0.5394 -0.1740 -4.8174 C 0 0 0 0 0 0 0.1050 -0.5355 -6.0388 C 0 0 0 0 0 0 -0.5440 -0.2476 -7.2622 C 0 0 0 0 0 0 1.4348 -1.1896 -6.0915 N 0 3 0 0 0 0 2.1001 -1.0576 -7.1136 O 0 0 0 0 0 0 1.8174 -1.8463 -5.1264 O 0 5 0 0 0 0 0.0778 -0.4544 -3.5635 N 0 0 0 0 0 0 -0.0107 0.2002 -2.3915 C 0 0 0 0 0 0 -0.7118 1.1986 -2.2406 O 0 0 0 0 0 0 0.8529 -0.3526 -1.2194 C 0 0 0 0 0 0 0.1572 -0.1446 0.1565 C 0 0 0 0 0 0 0.1707 1.3075 0.6770 C 0 0 0 0 0 0 1.4961 1.8177 0.6698 O 0 0 0 0 0 0 2.0465 1.8666 -0.6373 C 0 0 0 0 0 0 2.1926 0.4301 -1.1664 C 0 0 0 0 0 0 1.0973 -1.8373 -1.4436 C 0 0 0 0 0 0 2.2561 -2.4668 -1.8379 C 0 0 0 0 0 0 2.1166 -3.8769 -1.9867 C 0 0 0 0 0 0 0.8526 -4.3179 -1.7029 C 0 0 0 0 0 0 -0.1940 -3.0068 -1.2451 S 0 0 0 0 0 0 -4.3867 0.6503 -8.1619 H 0 0 0 0 0 0 -3.5746 2.2344 -8.1893 H 0 0 0 0 0 0 -3.8795 1.3642 -9.6879 H 0 0 0 0 0 0 -3.4205 1.1656 -6.0760 H 0 0 0 0 0 0 -2.3489 0.6879 -3.9633 H 0 0 0 0 0 0 -0.0640 -0.5078 -8.1945 H 0 0 0 0 0 0 0.7435 -1.2205 -3.5547 H 0 0 0 0 0 0 0.6642 -0.7614 0.8995 H 0 0 0 0 0 0 -0.8727 -0.5020 0.1235 H 0 0 0 0 0 0 -0.4879 1.9618 0.1065 H 0 0 0 0 0 0 -0.2000 1.3302 1.7019 H 0 0 0 0 0 0 3.0263 2.3412 -0.5818 H 0 0 0 0 0 0 1.4357 2.4884 -1.2933 H 0 0 0 0 0 0 2.8874 -0.0877 -0.5041 H 0 0 0 0 0 0 2.6657 0.4506 -2.1491 H 0 0 0 0 0 0 3.1981 -1.9754 -2.0354 H 0 0 0 0 0 0 2.9386 -4.5079 -2.2947 H 0 0 0 0 0 0 0.4716 -5.3293 -1.7314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04376528 > 9.88582 > 6.95673e-05 > 1 > ZINC04376528-1439 $$$$ ZINC04377449 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.2004 0.7130 -0.4531 C 0 0 0 0 0 0 -1.0614 1.6568 -0.1275 C 0 0 0 0 0 0 0.2430 1.1565 0.0573 C 0 0 0 0 0 0 1.2957 2.0341 0.3782 C 0 0 0 0 0 0 1.0501 3.4152 0.5072 C 0 0 0 0 0 0 -0.2530 3.9301 0.3066 C 0 0 0 0 0 0 -1.3060 3.0392 0.0047 C 0 0 0 0 0 0 -0.5387 5.3979 0.4484 C 0 0 0 0 0 0 -1.6199 5.7824 0.8871 O 0 0 0 0 0 0 0.4306 6.1914 -0.0313 N 0 0 0 0 0 0 0.5134 7.6044 -0.0236 C 0 0 0 0 0 0 -0.3131 8.3993 0.6672 N 0 0 0 0 0 0 0.0076 9.7405 0.5112 N 0 0 0 0 0 0 1.0690 9.9210 -0.2843 C 0 0 0 0 0 0 1.7780 8.4387 -0.9112 S 0 0 0 0 0 0 1.7623 11.4852 -0.7075 S 0 0 0 0 0 0 0.6152 12.5750 0.1846 C 0 0 0 0 0 0 0.9890 13.9813 -0.0239 C 0 0 0 0 0 0 1.3103 15.1452 -0.2057 C 0 0 0 0 0 0 -2.6787 0.3716 0.4651 H 0 0 0 0 0 0 -2.9525 1.2087 -1.0678 H 0 0 0 0 0 0 -1.8415 -0.1596 -0.9996 H 0 0 0 0 0 0 0.4387 0.0976 -0.0344 H 0 0 0 0 0 0 2.2909 1.6436 0.5351 H 0 0 0 0 0 0 1.8678 4.0665 0.7791 H 0 0 0 0 0 0 -2.3082 3.4258 -0.1247 H 0 0 0 0 0 0 1.1956 5.7054 -0.4659 H 0 0 0 0 0 0 -0.4050 12.4273 -0.1715 H 0 0 0 0 0 0 0.6398 12.3608 1.2537 H 0 0 0 0 0 0 1.5969 16.1597 -0.3694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 3 0 0 0 19 30 1 0 0 0 M END > ZINC04377449 > -7.00873 > 0.000137435 > 1 > ZINC04377449-1440 $$$$ ZINC04398474 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.6877 7.4580 -0.4150 C 0 0 0 0 0 0 -4.3824 7.4301 0.1110 C 0 0 0 0 0 0 -3.6228 6.2453 0.0510 C 0 0 0 0 0 0 -4.1635 5.0745 -0.5197 C 0 0 0 0 0 0 -5.4668 5.1172 -1.0668 C 0 0 0 0 0 0 -6.2271 6.3015 -1.0089 C 0 0 0 0 0 0 -3.3849 3.9733 -0.5681 N 0 0 0 0 0 0 -3.7566 2.6300 -0.6542 C 0 0 0 0 0 0 -2.9541 1.6838 -1.2107 C 0 0 0 0 0 0 -3.3550 0.3160 -1.3432 C 0 0 0 0 0 0 -3.6361 -0.8053 -1.4416 N 0 0 0 0 0 0 -1.6301 1.9510 -1.7970 C 0 0 0 0 0 0 -1.3898 3.0223 -2.5619 N 0 0 0 0 0 0 -0.0664 2.9467 -2.9102 N 0 0 0 0 0 0 0.3993 1.8484 -2.3157 C 0 0 0 0 0 0 -0.5254 1.1950 -1.5706 N 0 0 0 0 0 0 -0.4045 -0.0234 -0.7661 C 0 0 0 0 0 0 1.0041 -0.2853 -0.2093 C 0 0 0 0 0 0 2.0028 -0.8350 -1.2427 C 0 0 0 0 0 0 1.9951 -0.1084 -2.5970 C 0 0 0 0 0 0 1.8252 1.4117 -2.4719 C 0 0 0 0 0 0 -5.3099 2.0342 0.0259 S 0 0 0 0 0 0 -6.2698 8.3677 -0.3731 H 0 0 0 0 0 0 -3.9610 8.3184 0.5585 H 0 0 0 0 0 0 -2.6222 6.2403 0.4583 H 0 0 0 0 0 0 -5.8881 4.2542 -1.5598 H 0 0 0 0 0 0 -7.2213 6.3241 -1.4311 H 0 0 0 0 0 0 -2.4325 4.1805 -0.8552 H 0 0 0 0 0 0 -1.0866 0.0614 0.0806 H 0 0 0 0 0 0 -0.7427 -0.8728 -1.3615 H 0 0 0 0 0 0 1.3919 0.6267 0.2470 H 0 0 0 0 0 0 0.9325 -1.0054 0.6072 H 0 0 0 0 0 0 3.0038 -0.7867 -0.8115 H 0 0 0 0 0 0 1.8068 -1.8946 -1.4144 H 0 0 0 0 0 0 2.9391 -0.3232 -3.0992 H 0 0 0 0 0 0 1.2174 -0.5106 -3.2484 H 0 0 0 0 0 0 2.4185 1.8125 -1.6499 H 0 0 0 0 0 0 2.2126 1.8803 -3.3776 H 0 0 0 0 0 0 -5.7411 3.1972 0.5257 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 3 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 21 1 0 0 0 15 16 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 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04398474 > 56.3931 > 8.32811e-05 > 1 > ZINC04398474-1441 $$$$ ZINC04414016 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.6518 1.7142 3.0899 C 0 0 0 0 0 0 7.3546 2.5249 3.1939 C 0 0 0 0 0 0 7.6207 3.9924 3.5599 C 0 0 0 0 0 0 6.7010 2.4618 1.9330 O 0 0 0 0 0 0 5.3578 2.4368 1.8603 C 0 0 0 0 0 0 4.5869 2.4692 2.8199 O 0 0 0 0 0 0 4.8616 2.3625 0.4160 C 0 0 0 0 0 0 3.4358 2.5424 0.2060 N 0 0 0 0 0 0 2.5368 1.5210 -0.0794 C 0 0 0 0 0 0 1.2805 2.0510 -0.2137 C 0 0 0 0 0 0 1.3874 3.4657 -0.0103 C 0 0 0 0 0 0 2.7583 3.7536 0.2601 C 0 0 0 0 0 0 3.2006 5.0669 0.5104 C 0 0 0 0 0 0 2.2773 6.1286 0.4945 C 0 0 0 0 0 0 0.9197 5.8707 0.2257 C 0 0 0 0 0 0 0.4818 4.5536 -0.0237 C 0 0 0 0 0 0 0.0137 1.3635 -0.5293 C 0 0 0 0 0 0 -0.2498 0.2197 -1.2017 C 0 0 0 0 0 0 0.6795 -0.6578 -1.9353 C 0 0 0 0 0 0 1.8880 -0.5168 -2.0929 O 0 0 0 0 0 0 0.0459 -1.7004 -2.4778 N 0 0 0 0 0 0 -1.2586 -1.7568 -2.2960 C 0 0 0 0 0 0 -1.9667 -2.6536 -2.7424 O 0 0 0 0 0 0 -1.8844 -0.4376 -1.3674 S 0 0 0 0 0 0 9.3125 2.1182 2.3223 H 0 0 0 0 0 0 9.1939 1.7189 4.0357 H 0 0 0 0 0 0 8.4415 0.6750 2.8356 H 0 0 0 0 0 0 6.7339 2.0693 3.9676 H 0 0 0 0 0 0 8.2354 4.4852 2.8064 H 0 0 0 0 0 0 6.6868 4.5489 3.6459 H 0 0 0 0 0 0 8.1365 4.0696 4.5172 H 0 0 0 0 0 0 5.1526 1.3966 0.0040 H 0 0 0 0 0 0 5.3856 3.1198 -0.1671 H 0 0 0 0 0 0 2.8770 0.4981 -0.1497 H 0 0 0 0 0 0 4.2416 5.2566 0.7196 H 0 0 0 0 0 0 2.6087 7.1393 0.6889 H 0 0 0 0 0 0 0.2105 6.6868 0.2127 H 0 0 0 0 0 0 -0.5612 4.3689 -0.2286 H 0 0 0 0 0 0 -0.8448 1.8449 -0.0846 H 0 0 0 0 0 0 0.5356 -2.3960 -3.0119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 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 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M END > ZINC04414016 > -10.105 > 7.86496e-05 > 1 > ZINC04414016-1442 $$$$ ZINC04414242 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.2493 -4.1675 -0.9813 C 0 0 0 0 0 0 -2.4356 -2.7938 -0.3586 C 0 0 0 0 0 0 -1.3657 -1.8766 -0.4063 C 0 0 0 0 0 0 -1.4730 -0.5848 0.1531 C 0 0 0 0 0 0 -2.6948 -0.2126 0.7759 C 0 0 0 0 0 0 -3.7702 -1.1258 0.8279 C 0 0 0 0 0 0 -3.6505 -2.4163 0.2644 C 0 0 0 0 0 0 -4.8418 -3.3610 0.3485 C 0 0 0 0 0 0 -5.5025 -0.5748 1.7215 Br 0 0 0 0 0 0 -2.8640 1.0253 1.3356 O 0 0 0 0 0 0 -0.2913 0.3108 0.0542 C 0 0 0 0 0 0 -0.2249 1.4953 0.5179 N 0 0 0 0 0 0 0.9435 2.2413 0.3416 C 0 0 0 0 0 0 1.4540 2.9494 1.4471 C 0 0 0 0 0 0 2.6197 3.7290 1.3243 C 0 0 0 0 0 0 3.2968 3.8171 0.0902 C 0 0 0 0 0 0 2.7696 3.1323 -1.0302 C 0 0 0 0 0 0 1.6031 2.3541 -0.9055 C 0 0 0 0 0 0 4.4576 4.6362 0.0374 N 0 0 0 0 0 0 5.4600 4.6287 -0.8581 C 0 0 0 0 0 0 5.5469 3.8577 -1.8098 O 0 0 0 0 0 0 6.5621 5.6536 -0.6283 C 0 0 0 0 0 0 -2.9759 -4.3281 -1.7785 H 0 0 0 0 0 0 -1.2548 -4.2822 -1.4135 H 0 0 0 0 0 0 -2.3748 -4.9484 -0.2306 H 0 0 0 0 0 0 -0.4416 -2.1725 -0.8830 H 0 0 0 0 0 0 -5.7046 -2.9153 -0.1476 H 0 0 0 0 0 0 -4.6684 -4.3329 -0.1082 H 0 0 0 0 0 0 -5.1068 -3.5322 1.3923 H 0 0 0 0 0 0 -2.0786 1.5543 1.2324 H 0 0 0 0 0 0 0.5740 -0.1204 -0.4586 H 0 0 0 0 0 0 0.9510 2.8924 2.4017 H 0 0 0 0 0 0 2.9887 4.2536 2.1930 H 0 0 0 0 0 0 3.2365 3.1997 -2.0014 H 0 0 0 0 0 0 1.2179 1.8567 -1.7833 H 0 0 0 0 0 0 4.5685 5.2812 0.8025 H 0 0 0 0 0 0 7.0619 5.4723 0.3231 H 0 0 0 0 0 0 7.3087 5.5907 -1.4207 H 0 0 0 0 0 0 6.1534 6.6640 -0.6279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 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 1 0 0 0 19 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 22 39 1 0 0 0 M END > ZINC04414242 > 11.3843 > 0.000136683 > 1 > ZINC04414242-1443 $$$$ ZINC04414947 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.1421 5.2721 1.8900 C 0 0 0 0 0 0 -7.3112 5.0798 0.9363 C 0 0 0 0 0 0 -8.6167 4.9890 1.4648 C 0 0 0 0 0 0 -9.7210 4.8135 0.6123 C 0 0 0 0 0 0 -9.5263 4.7258 -0.7762 C 0 0 0 0 0 0 -8.2287 4.8145 -1.3142 C 0 0 0 0 0 0 -7.1088 4.9969 -0.4651 C 0 0 0 0 0 0 -5.7718 5.0814 -0.9421 N 0 0 0 0 0 0 -5.2825 5.1733 -2.1924 C 0 0 0 0 0 0 -5.9635 5.2271 -3.2129 O 0 0 0 0 0 0 -3.7582 5.2336 -2.3017 C 0 0 0 0 0 0 -3.1883 4.5405 -1.1968 O 0 0 0 0 0 0 -1.8743 4.6200 -0.9607 C 0 0 0 0 0 0 -1.1008 5.3164 -1.6159 O 0 0 0 0 0 0 -1.4450 3.8771 0.2339 C 0 0 0 0 0 0 -0.3361 4.1021 1.0033 C 0 0 0 0 0 0 -0.3269 3.1508 2.0585 C 0 0 0 0 0 0 -1.4202 2.3502 1.8965 C 0 0 0 0 0 0 -2.1136 2.7690 0.7713 N 0 0 0 0 0 0 -3.3097 2.1011 0.2793 C 0 0 0 0 0 0 -11.5816 4.6836 1.3842 Br 0 0 0 0 0 0 -5.6004 6.1885 1.6532 H 0 0 0 0 0 0 -6.4804 5.3474 2.9240 H 0 0 0 0 0 0 -5.4512 4.4309 1.8284 H 0 0 0 0 0 0 -8.7855 5.0535 2.5297 H 0 0 0 0 0 0 -10.3751 4.5883 -1.4296 H 0 0 0 0 0 0 -8.1258 4.7338 -2.3853 H 0 0 0 0 0 0 -5.0541 5.0773 -0.2340 H 0 0 0 0 0 0 -3.4547 6.2822 -2.3143 H 0 0 0 0 0 0 -3.4359 4.7786 -3.2398 H 0 0 0 0 0 0 0.3893 4.8833 0.8240 H 0 0 0 0 0 0 0.4078 3.0574 2.8458 H 0 0 0 0 0 0 -1.7582 1.5051 2.4804 H 0 0 0 0 0 0 -4.1868 2.7219 0.4602 H 0 0 0 0 0 0 -3.2162 1.9021 -0.7888 H 0 0 0 0 0 0 -3.4485 1.1483 0.7910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04414947 > -2.63924 > 0.00011836 > 1 > ZINC04414947-1444 $$$$ ZINC04423996 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0646 0.9214 -2.6043 C 0 0 0 0 0 0 -0.7316 1.4673 -1.3361 C 0 0 0 0 0 0 -0.1112 0.9009 -0.0510 C 0 0 0 0 0 0 -0.7855 1.4501 1.1914 C 0 0 0 0 0 0 -1.7046 0.7402 1.8870 C 0 0 0 0 0 0 -2.3172 1.3097 3.0831 C 0 0 0 0 0 0 -3.1611 0.7431 3.7726 O 0 0 0 0 0 0 -1.8885 2.5461 3.4061 N 0 0 0 0 0 0 -2.3093 2.9399 4.2283 H 0 0 0 0 0 0 -0.9314 3.2507 2.6723 C 0 0 0 0 0 0 -0.3992 2.7280 1.6123 N 0 0 0 0 0 0 -0.6444 4.5039 3.1957 N 0 0 0 0 0 0 0.2361 5.3196 2.6299 N 0 0 0 0 0 0 0.4915 6.4840 3.1284 C 0 0 0 0 0 0 -0.1799 7.0140 4.3836 C 0 0 0 0 0 0 1.4922 7.3370 2.4311 C 0 0 0 0 0 0 1.8267 8.6238 2.9229 C 0 0 0 0 0 0 2.7747 9.4288 2.2599 C 0 0 0 0 0 0 3.4059 8.9627 1.0933 C 0 0 0 0 0 0 3.0877 7.6895 0.5898 C 0 0 0 0 0 0 2.1401 6.8849 1.2526 C 0 0 0 0 0 0 4.5652 9.9498 0.2844 Cl 0 0 0 0 0 0 -0.1574 -0.1633 -2.6642 H 0 0 0 0 0 0 -0.5244 1.3442 -3.4979 H 0 0 0 0 0 0 0.9969 1.1697 -2.6284 H 0 0 0 0 0 0 -1.7976 1.2376 -1.3591 H 0 0 0 0 0 0 -0.6532 2.5556 -1.3260 H 0 0 0 0 0 0 -0.1744 -0.1881 -0.0496 H 0 0 0 0 0 0 0.9508 1.1475 -0.0083 H 0 0 0 0 0 0 -1.9965 -0.2481 1.5654 H 0 0 0 0 0 0 -1.1048 4.8303 4.0281 H 0 0 0 0 0 0 0.5664 7.2331 5.1476 H 0 0 0 0 0 0 -0.7163 7.9374 4.1639 H 0 0 0 0 0 0 -0.8997 6.3367 4.8374 H 0 0 0 0 0 0 1.3664 9.0201 3.8147 H 0 0 0 0 0 0 3.0200 10.4073 2.6460 H 0 0 0 0 0 0 3.5706 7.3282 -0.3063 H 0 0 0 0 0 0 1.9174 5.9104 0.8397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04423996 > -12.4653 > 9.02521e-05 > 1 > ZINC04423996-1445 $$$$ ZINC04423996 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.5205 1.4555 -2.3378 C 0 0 0 0 0 0 -0.0654 2.0023 -1.0307 C 0 0 0 0 0 0 -0.2010 0.9145 0.0511 C 0 0 0 0 0 0 -0.8849 1.3908 1.3249 C 0 0 0 0 0 0 -1.7892 0.6564 2.0037 C 0 0 0 0 0 0 -2.4043 1.2060 3.2159 C 0 0 0 0 0 0 -3.2241 0.5580 3.8588 O 0 0 0 0 0 0 -2.0227 2.4971 3.6122 N 0 0 0 0 0 0 0.1247 3.2142 1.2664 H 0 0 0 0 0 0 -1.1546 3.1505 2.9117 C 0 0 0 0 0 0 -0.5496 2.6572 1.7685 N 0 0 0 0 0 0 -0.7769 4.4220 3.2901 N 0 0 0 0 0 0 0.0773 5.1883 2.6146 N 0 0 0 0 0 0 0.3849 6.3647 3.0536 C 0 0 0 0 0 0 -0.1833 6.9607 4.3298 C 0 0 0 0 0 0 1.3413 7.1730 2.2594 C 0 0 0 0 0 0 2.1348 8.1729 2.8724 C 0 0 0 0 0 0 3.0458 8.9354 2.1142 C 0 0 0 0 0 0 3.1776 8.7099 0.7323 C 0 0 0 0 0 0 2.3974 7.7203 0.1084 C 0 0 0 0 0 0 1.4872 6.9572 0.8664 C 0 0 0 0 0 0 4.2922 9.6437 -0.1939 Cl 0 0 0 0 0 0 -0.1100 0.6700 -2.7561 H 0 0 0 0 0 0 0.6053 2.2434 -3.0869 H 0 0 0 0 0 0 1.5158 1.0380 -2.1821 H 0 0 0 0 0 0 -1.0448 2.4391 -1.2334 H 0 0 0 0 0 0 0.5712 2.8140 -0.6780 H 0 0 0 0 0 0 -0.7771 0.0819 -0.3566 H 0 0 0 0 0 0 0.7777 0.5080 0.3109 H 0 0 0 0 0 0 -2.0730 -0.3319 1.6747 H 0 0 0 0 0 0 -1.2050 4.7720 4.1357 H 0 0 0 0 0 0 0.6007 7.1017 5.0735 H 0 0 0 0 0 0 -0.6262 7.9354 4.1230 H 0 0 0 0 0 0 -0.9589 6.3639 4.8057 H 0 0 0 0 0 0 2.0650 8.3680 3.9317 H 0 0 0 0 0 0 3.6474 9.6946 2.5926 H 0 0 0 0 0 0 2.4973 7.5482 -0.9534 H 0 0 0 0 0 0 0.8942 6.2076 0.3628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04423996 > -26.7733 > 9.0163e-05 > 1 > ZINC04423996-1446 $$$$ ZINC04423996 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0670 1.0626 -2.6070 C 0 0 0 0 0 0 -0.7163 1.5763 -1.3142 C 0 0 0 0 0 0 -0.0829 0.9825 -0.0467 C 0 0 0 0 0 0 -0.7461 1.4994 1.2149 C 0 0 0 0 0 0 -1.7080 0.7455 1.9051 C 0 0 0 0 0 0 -2.2564 1.3494 3.0418 C 0 0 0 0 0 0 -3.1948 0.6905 3.7724 O 0 0 0 0 0 0 -1.8878 2.5719 3.4431 N 0 0 0 0 0 0 -3.3948 -0.1574 3.4175 H 0 0 0 0 0 0 -0.9773 3.1912 2.7118 C 0 0 0 0 0 0 -0.3865 2.7242 1.6192 N 0 0 0 0 0 0 -0.6375 4.4448 3.1633 N 0 0 0 0 0 0 0.2419 5.2637 2.5920 N 0 0 0 0 0 0 0.4893 6.4292 3.0911 C 0 0 0 0 0 0 -0.1848 6.9579 4.3464 C 0 0 0 0 0 0 1.4853 7.2882 2.3940 C 0 0 0 0 0 0 1.8133 8.5765 2.8863 C 0 0 0 0 0 0 2.7567 9.3870 2.2234 C 0 0 0 0 0 0 3.3897 8.9248 1.0562 C 0 0 0 0 0 0 3.0781 7.6503 0.5520 C 0 0 0 0 0 0 2.1350 6.8404 1.2149 C 0 0 0 0 0 0 4.5436 9.9183 0.2469 Cl 0 0 0 0 0 0 -0.1607 -0.0201 -2.6957 H 0 0 0 0 0 0 -0.5395 1.5093 -3.4823 H 0 0 0 0 0 0 0.9940 1.3125 -2.6411 H 0 0 0 0 0 0 -1.7827 1.3485 -1.3265 H 0 0 0 0 0 0 -0.6371 2.6641 -1.2756 H 0 0 0 0 0 0 -0.1441 -0.1057 -0.0666 H 0 0 0 0 0 0 0.9784 1.2319 -0.0072 H 0 0 0 0 0 0 -1.9973 -0.2360 1.5634 H 0 0 0 0 0 0 -1.1387 4.7059 3.9952 H 0 0 0 0 0 0 0.5597 7.1799 5.1109 H 0 0 0 0 0 0 -0.7273 7.8772 4.1258 H 0 0 0 0 0 0 -0.9014 6.2768 4.8006 H 0 0 0 0 0 0 1.3505 8.9684 3.7787 H 0 0 0 0 0 0 2.9965 10.3664 2.6105 H 0 0 0 0 0 0 3.5623 7.2918 -0.3443 H 0 0 0 0 0 0 1.9157 5.8647 0.8035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC04423996 > -116.861 > 4.85713e-05 > 1 > ZINC04423996-1447 $$$$ ZINC04427553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.1993 2.6647 -0.2554 C 0 0 0 0 0 0 5.8421 3.0437 -0.0691 O 0 0 0 0 0 0 4.8764 2.0653 -0.0945 C 0 0 0 0 0 0 5.1415 0.6868 -0.2721 C 0 0 0 0 0 0 4.0836 -0.2404 -0.2965 C 0 0 0 0 0 0 2.7543 0.2007 -0.1333 C 0 0 0 0 0 0 2.4665 1.5747 0.0701 C 0 0 0 0 0 0 3.5446 2.4918 0.0685 C 0 0 0 0 0 0 1.1142 1.9865 0.2379 C 0 0 0 0 0 0 0.0891 1.0029 0.1680 C 0 0 0 0 0 0 -1.2827 1.3290 0.3204 C 0 0 0 0 0 0 -2.2703 0.3266 0.2487 C 0 0 0 0 0 0 -1.9040 -1.0130 0.0282 C 0 0 0 0 0 0 -0.5479 -1.3568 -0.1186 C 0 0 0 0 0 0 0.4440 -0.3562 -0.0475 C 0 0 0 0 0 0 -3.1116 -2.2377 -0.0582 Cl 0 0 0 0 0 0 0.7881 3.2793 0.4613 N 0 0 0 0 0 0 1.1795 4.0501 1.6369 C 0 0 0 0 0 0 1.3935 5.5304 1.2909 C 0 0 0 0 0 0 1.8131 6.3735 2.5032 C 0 0 0 0 0 0 1.9725 7.7106 2.0836 O 0 0 0 0 0 0 7.5379 1.9903 0.5323 H 0 0 0 0 0 0 7.3533 2.1933 -1.2270 H 0 0 0 0 0 0 7.8289 3.5539 -0.2189 H 0 0 0 0 0 0 6.1499 0.3204 -0.4003 H 0 0 0 0 0 0 4.3149 -1.2856 -0.4467 H 0 0 0 0 0 0 3.3688 3.5517 0.1807 H 0 0 0 0 0 0 -1.6038 2.3451 0.5006 H 0 0 0 0 0 0 -3.3152 0.5836 0.3656 H 0 0 0 0 0 0 -0.2927 -2.3941 -0.2834 H 0 0 0 0 0 0 -0.0994 3.5764 0.0762 H 0 0 0 0 0 0 0.3935 3.9633 2.3892 H 0 0 0 0 0 0 2.0823 3.6377 2.0901 H 0 0 0 0 0 0 2.1552 5.6233 0.5151 H 0 0 0 0 0 0 0.4772 5.9473 0.8697 H 0 0 0 0 0 0 1.0581 6.3276 3.2896 H 0 0 0 0 0 0 2.7524 6.0100 2.9231 H 0 0 0 0 0 0 2.2333 8.2472 2.8196 H 0 0 0 0 0 0 1.7443 -0.6915 -0.1804 N 0 3 0 0 0 0 1.9785 -1.6729 -0.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 39 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 17 1 0 0 0 10 15 1 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 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 39 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04427553 > 40.0196 > 9.59786e-05 > 1 > ZINC04427553-1448 $$$$ ZINC04436609 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.6879 3.4500 -9.2609 C 0 0 0 0 0 0 -2.7066 2.8476 -8.2652 C 0 0 0 0 0 0 -1.6915 2.2959 -8.6801 O 0 0 0 0 0 0 -3.0308 2.9822 -6.9695 N 0 0 0 0 0 0 -2.3288 2.5501 -5.8085 C 0 0 0 0 0 0 -1.3394 1.5374 -5.8166 C 0 0 0 0 0 0 -0.6828 1.1402 -4.6222 C 0 0 0 0 0 0 -1.0391 1.7718 -3.4024 C 0 0 0 0 0 0 -2.0366 2.7699 -3.3952 C 0 0 0 0 0 0 -2.6791 3.1537 -4.5833 C 0 0 0 0 0 0 -3.9034 4.3733 -4.5214 Cl 0 0 0 0 0 0 -0.4071 1.3771 -2.0990 C 0 0 0 0 0 0 -0.3625 0.2065 -1.7284 O 0 0 0 0 0 0 0.0990 2.3979 -1.3952 N 0 0 0 0 0 0 0.5710 2.3387 -0.0167 C 0 0 0 0 0 0 -0.4655 1.8628 0.9532 C 0 0 0 0 0 0 -0.9023 0.6291 1.3496 C 0 0 0 0 0 0 -1.9322 0.8530 2.3047 C 0 0 0 0 0 0 -2.0505 2.2089 2.4184 C 0 0 0 0 0 0 -1.1653 2.8386 1.5982 O 0 0 0 0 0 0 0.3093 0.1801 -4.5969 O 0 0 0 0 0 0 0.6207 -0.5188 -5.7939 C 0 0 0 0 0 0 -3.7733 4.5263 -9.1118 H 0 0 0 0 0 0 -3.3475 3.2750 -10.2820 H 0 0 0 0 0 0 -4.6734 2.9979 -9.1502 H 0 0 0 0 0 0 -3.8551 3.5320 -6.7778 H 0 0 0 0 0 0 -1.0877 1.0595 -6.7484 H 0 0 0 0 0 0 -2.3314 3.2337 -2.4648 H 0 0 0 0 0 0 0.0440 3.3087 -1.8190 H 0 0 0 0 0 0 1.4371 1.6766 0.0260 H 0 0 0 0 0 0 0.9252 3.3274 0.2753 H 0 0 0 0 0 0 -0.5293 -0.3167 0.9815 H 0 0 0 0 0 0 -2.5158 0.1149 2.8356 H 0 0 0 0 0 0 -2.6836 2.8606 3.0035 H 0 0 0 0 0 0 1.3873 -1.2644 -5.5839 H 0 0 0 0 0 0 -0.2499 -1.0449 -6.1878 H 0 0 0 0 0 0 1.0159 0.1527 -6.5573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 12 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04436609 > -20.5154 > 0.000115196 > 1 > ZINC04436609-1449 $$$$ ZINC04441346 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.6863 -3.8940 1.7319 C 0 0 0 0 0 0 1.2342 -3.7098 0.3123 C 0 0 0 0 0 0 2.0127 -2.4912 0.1979 N 0 0 0 0 0 0 1.4830 -1.2465 -0.1222 C 0 0 0 0 0 0 2.4904 -0.3191 -0.1547 C 0 0 0 0 0 0 3.7101 -0.9999 0.1628 C 0 0 0 0 0 0 3.3859 -2.3716 0.3848 C 0 0 0 0 0 0 4.3744 -3.3152 0.7259 C 0 0 0 0 0 0 5.7158 -2.9079 0.8495 C 0 0 0 0 0 0 6.0604 -1.5605 0.6313 C 0 0 0 0 0 0 5.0671 -0.6188 0.2918 C 0 0 0 0 0 0 2.4085 1.1267 -0.4467 C 0 0 0 0 0 0 1.6115 1.8561 -1.2782 C 0 0 0 0 0 0 1.7311 3.3322 -1.2381 C 0 0 0 0 0 0 2.5639 3.8977 -0.5288 O 0 0 0 0 0 0 0.8699 4.1104 -1.9973 N 0 0 0 0 0 0 0.0157 3.5347 -2.7715 C 0 0 0 0 0 0 -0.1256 2.1508 -2.9469 N 0 0 0 0 0 0 0.6593 1.2812 -2.2575 C 0 0 0 0 0 0 0.5563 0.0733 -2.4754 O 0 0 0 0 0 0 -1.1270 1.6662 -3.9191 C 0 0 0 0 0 0 -1.0859 4.6370 -3.7154 S 0 0 0 0 0 0 0.1021 -4.8112 1.8077 H 0 0 0 0 0 0 1.4954 -3.9529 2.4607 H 0 0 0 0 0 0 0.0405 -3.0628 2.0162 H 0 0 0 0 0 0 0.4165 -3.6713 -0.4088 H 0 0 0 0 0 0 1.8582 -4.5580 0.0289 H 0 0 0 0 0 0 0.4249 -1.1284 -0.3053 H 0 0 0 0 0 0 4.1019 -4.3455 0.8926 H 0 0 0 0 0 0 6.4798 -3.6271 1.1102 H 0 0 0 0 0 0 7.0911 -1.2472 0.7242 H 0 0 0 0 0 0 5.3409 0.4115 0.1245 H 0 0 0 0 0 0 3.0762 1.6770 0.2006 H 0 0 0 0 0 0 -2.1295 1.9899 -3.6366 H 0 0 0 0 0 0 -0.9076 2.0415 -4.9195 H 0 0 0 0 0 0 -1.1789 0.5806 -4.0100 H 0 0 0 0 0 0 -0.5884 5.7819 -3.2395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04441346 > 23.4053 > 6.24847e-05 > 1 > ZINC04441346-1450 $$$$ ZINC04441352 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.9448 3.4971 2.6234 C 0 0 0 0 0 0 -5.0600 4.6952 2.2617 C 0 0 0 0 0 0 -4.9375 4.8452 0.8240 N 0 0 0 0 0 0 -4.0217 4.1547 0.0392 C 0 0 0 0 0 0 -4.1777 4.5224 -1.2710 C 0 0 0 0 0 0 -5.2373 5.4850 -1.3225 C 0 0 0 0 0 0 -5.7058 5.6737 0.0122 C 0 0 0 0 0 0 -6.7587 6.5631 0.3031 C 0 0 0 0 0 0 -7.3671 7.2894 -0.7374 C 0 0 0 0 0 0 -6.9208 7.1212 -2.0619 C 0 0 0 0 0 0 -5.8684 6.2276 -2.3490 C 0 0 0 0 0 0 -3.4340 4.0526 -2.4579 C 0 0 0 0 0 0 -2.8505 2.8590 -2.7614 C 0 0 0 0 0 0 -2.0634 2.7618 -4.0114 C 0 0 0 0 0 0 -1.9381 3.7179 -4.7771 O 0 0 0 0 0 0 -1.4536 1.5608 -4.3417 N 0 0 0 0 0 0 -1.5112 0.5756 -3.5112 C 0 0 0 0 0 0 -2.1401 0.5965 -2.2543 N 0 0 0 0 0 0 -2.9715 1.6282 -1.9465 C 0 0 0 0 0 0 -3.7703 1.5080 -1.0161 O 0 0 0 0 0 0 -2.0870 -0.6121 -1.4538 C 0 0 0 0 0 0 -2.0186 -0.5652 0.0649 C 0 0 0 0 0 0 -0.8066 -0.9854 -0.7293 C 0 0 0 0 0 0 -0.7078 -0.9690 -4.0519 S 0 0 0 0 0 0 -6.9513 3.6168 2.2211 H 0 0 0 0 0 0 -5.5348 2.5693 2.2220 H 0 0 0 0 0 0 -6.0283 3.3850 3.7044 H 0 0 0 0 0 0 -4.0630 4.5717 2.6862 H 0 0 0 0 0 0 -5.4672 5.6140 2.6848 H 0 0 0 0 0 0 -3.3368 3.4489 0.4859 H 0 0 0 0 0 0 -7.0991 6.6832 1.3195 H 0 0 0 0 0 0 -8.1765 7.9729 -0.5212 H 0 0 0 0 0 0 -7.3895 7.6772 -2.8620 H 0 0 0 0 0 0 -5.5371 6.1008 -3.3681 H 0 0 0 0 0 0 -3.2834 4.8645 -3.1549 H 0 0 0 0 0 0 -2.6782 -1.4396 -1.8438 H 0 0 0 0 0 0 -1.9689 0.4016 0.5626 H 0 0 0 0 0 0 -2.5569 -1.3368 0.6120 H 0 0 0 0 0 0 -0.5309 -2.0382 -0.7079 H 0 0 0 0 0 0 0.0281 -0.2879 -0.7692 H 0 0 0 0 0 0 -0.2894 -0.5093 -5.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 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 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04441352 > 57.9948 > 8.00474e-05 > 1 > ZINC04441352-1451 $$$$ ZINC04441359 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.4276 -5.0356 1.7465 C 0 0 0 0 0 0 -4.9886 -5.4853 0.3486 C 0 0 0 0 0 0 -3.5450 -5.5922 0.2545 N 0 0 0 0 0 0 -2.7002 -4.5461 -0.0976 C 0 0 0 0 0 0 -1.4042 -4.9897 -0.0985 C 0 0 0 0 0 0 -1.4244 -6.3728 0.2735 C 0 0 0 0 0 0 -2.7871 -6.7336 0.4948 C 0 0 0 0 0 0 -3.1489 -8.0382 0.8835 C 0 0 0 0 0 0 -2.1526 -9.0169 1.0567 C 0 0 0 0 0 0 -0.8015 -8.6854 0.8403 C 0 0 0 0 0 0 -0.4438 -7.3775 0.4530 C 0 0 0 0 0 0 -0.1694 -4.2397 -0.4067 C 0 0 0 0 0 0 0.1016 -3.2264 -1.2776 C 0 0 0 0 0 0 1.4538 -2.6240 -1.2443 C 0 0 0 0 0 0 2.3291 -3.0335 -0.4809 O 0 0 0 0 0 0 1.7521 -1.5614 -2.0830 N 0 0 0 0 0 0 0.8503 -1.1173 -2.8897 C 0 0 0 0 0 0 -0.4557 -1.6220 -3.0156 N 0 0 0 0 0 0 -0.8470 -2.7039 -2.2887 C 0 0 0 0 0 0 -1.9557 -3.1994 -2.4985 O 0 0 0 0 0 0 -1.4040 -0.9882 -3.9641 C 0 0 0 0 0 0 -1.3152 -1.5986 -5.3749 C 0 0 0 0 0 0 1.3642 0.2632 -3.9618 S 0 0 0 0 0 0 -5.1017 -5.7450 2.5079 H 0 0 0 0 0 0 -5.0082 -4.0608 1.9969 H 0 0 0 0 0 0 -6.5131 -4.9570 1.8072 H 0 0 0 0 0 0 -5.3367 -4.7778 -0.4052 H 0 0 0 0 0 0 -5.4333 -6.4491 0.0984 H 0 0 0 0 0 0 -3.0989 -3.5679 -0.3238 H 0 0 0 0 0 0 -4.1861 -8.2838 1.0485 H 0 0 0 0 0 0 -2.4232 -10.0205 1.3542 H 0 0 0 0 0 0 -0.0357 -9.4374 0.9713 H 0 0 0 0 0 0 0.5941 -7.1331 0.2874 H 0 0 0 0 0 0 0.6250 -4.5374 0.2626 H 0 0 0 0 0 0 -2.4297 -1.0973 -3.6063 H 0 0 0 0 0 0 -1.2852 0.0938 -4.0073 H 0 0 0 0 0 0 -0.3254 -1.4704 -5.8132 H 0 0 0 0 0 0 -1.5371 -2.6666 -5.3560 H 0 0 0 0 0 0 -2.0352 -1.1281 -6.0449 H 0 0 0 0 0 0 2.6123 0.3532 -3.4943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 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 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04441359 > 31.128 > 0.000125713 > 1 > ZINC04441359-1452 $$$$ ZINC04441839 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1319 -5.1892 1.8573 C 0 0 0 0 0 0 0.6989 -3.9090 1.7154 C 0 0 0 0 0 0 1.1966 -3.6867 0.2802 C 0 0 0 0 0 0 1.9805 -2.4711 0.1737 N 0 0 0 0 0 0 1.4599 -1.2226 -0.1460 C 0 0 0 0 0 0 2.4729 -0.3009 -0.1682 C 0 0 0 0 0 0 3.6864 -0.9897 0.1557 C 0 0 0 0 0 0 3.3526 -2.3601 0.3706 C 0 0 0 0 0 0 4.3325 -3.3111 0.7154 C 0 0 0 0 0 0 5.6754 -2.9125 0.8503 C 0 0 0 0 0 0 6.0297 -1.5664 0.6395 C 0 0 0 0 0 0 5.0447 -0.6174 0.2960 C 0 0 0 0 0 0 2.4014 1.1464 -0.4558 C 0 0 0 0 0 0 1.6144 1.8832 -1.2902 C 0 0 0 0 0 0 1.7421 3.3584 -1.2441 C 0 0 0 0 0 0 2.5734 3.9167 -0.5273 O 0 0 0 0 0 0 0.8905 4.1442 -2.0063 N 0 0 0 0 0 0 0.0382 3.5761 -2.7883 C 0 0 0 0 0 0 -0.1097 2.1937 -2.9695 N 0 0 0 0 0 0 0.6655 1.3172 -2.2779 C 0 0 0 0 0 0 0.5573 0.1107 -2.5009 O 0 0 0 0 0 0 -1.1074 1.7181 -3.9500 C 0 0 0 0 0 0 -1.0506 4.6880 -3.7357 S 0 0 0 0 0 0 -1.0147 -5.1598 1.2180 H 0 0 0 0 0 0 0.4507 -6.0699 1.5851 H 0 0 0 0 0 0 -0.4708 -5.3205 2.8853 H 0 0 0 0 0 0 1.5511 -3.9550 2.3950 H 0 0 0 0 0 0 0.1009 -3.0534 2.0320 H 0 0 0 0 0 0 0.3556 -3.6205 -0.4117 H 0 0 0 0 0 0 1.8067 -4.5276 -0.0522 H 0 0 0 0 0 0 0.4037 -1.0976 -0.3363 H 0 0 0 0 0 0 4.0519 -4.3403 0.8761 H 0 0 0 0 0 0 6.4331 -3.6373 1.1141 H 0 0 0 0 0 0 7.0616 -1.2598 0.7410 H 0 0 0 0 0 0 5.3261 0.4118 0.1343 H 0 0 0 0 0 0 3.0678 1.6905 0.1980 H 0 0 0 0 0 0 -2.1099 2.0466 -3.6732 H 0 0 0 0 0 0 -0.8790 2.0955 -4.9476 H 0 0 0 0 0 0 -1.1649 0.6332 -4.0450 H 0 0 0 0 0 0 -0.5499 5.8283 -3.2525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 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 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04441839 > 23.908 > 7.80476e-05 > 1 > ZINC04441839-1453 $$$$ ZINC04443544 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.8311 3.1288 0.1227 C 0 0 0 0 0 0 -4.0387 1.8619 0.0987 C 0 0 0 0 0 0 -2.6958 1.6650 -0.0625 C 0 0 0 0 0 0 -2.4673 0.2637 -0.0114 C 0 0 0 0 0 0 -3.6569 -0.3741 0.1982 C 0 0 0 0 0 0 -4.6322 0.6140 0.2587 N 0 0 0 0 0 0 -6.0094 0.3869 0.4529 C 0 0 0 0 0 0 -6.8843 0.3933 -0.6629 C 0 0 0 0 0 0 -8.2689 0.1665 -0.4890 C 0 0 0 0 0 0 -8.7340 -0.0623 0.8162 C 0 0 0 0 0 0 -7.8811 -0.0686 1.9017 C 0 0 0 0 0 0 -6.5026 0.1540 1.7575 C 0 0 0 0 0 0 -8.5884 -0.3127 3.0341 O 0 0 0 0 0 0 -9.9249 -0.4608 2.6277 C 0 0 0 0 0 0 -10.0023 -0.3021 1.2340 O 0 0 0 0 0 0 -3.9869 -1.8269 0.3403 C 0 0 0 0 0 0 -1.1645 -0.4132 -0.1178 C 0 0 0 0 0 0 -0.1623 -0.2563 -1.0244 C 0 0 0 0 0 0 1.1413 -0.9626 -0.8668 C 0 0 0 0 0 0 2.1179 -0.8516 -1.6542 N 0 0 0 0 0 0 1.9152 0.0424 -2.7655 C 0 0 0 0 0 0 0.8626 0.7039 -3.0539 N 0 0 0 0 0 0 -0.2724 0.5884 -2.2399 C 0 0 0 0 0 0 -1.3053 1.1624 -2.5796 O 0 0 0 0 0 0 3.2843 0.2497 -3.8630 S 0 0 0 0 0 0 1.2405 -1.7754 0.2338 O 0 0 0 0 0 0 -5.5312 3.1653 -0.7119 H 0 0 0 0 0 0 -5.3995 3.2161 1.0489 H 0 0 0 0 0 0 -4.1773 3.9978 0.0485 H 0 0 0 0 0 0 -1.9594 2.4426 -0.2046 H 0 0 0 0 0 0 -6.4850 0.5720 -1.6508 H 0 0 0 0 0 0 -8.9478 0.1679 -1.3285 H 0 0 0 0 0 0 -5.8415 0.1486 2.6111 H 0 0 0 0 0 0 -10.2835 -1.4533 2.9036 H 0 0 0 0 0 0 -10.5419 0.2939 3.1169 H 0 0 0 0 0 0 -4.3265 -2.0495 1.3518 H 0 0 0 0 0 0 -4.7745 -2.1174 -0.3550 H 0 0 0 0 0 0 -3.1180 -2.4514 0.1339 H 0 0 0 0 0 0 -0.9881 -1.0630 0.7258 H 0 0 0 0 0 0 2.6670 1.1062 -4.6798 H 0 0 0 0 0 0 2.1179 -2.1194 0.1731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04443544 > -5.55194 > 0.000102207 > 1 > ZINC04443544-1454 $$$$ ZINC04464041 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.1595 -10.6184 -1.3961 C 0 0 0 0 0 0 4.3838 -9.9813 -2.5539 C 0 0 0 0 0 0 3.8062 -8.6316 -2.1751 C 0 0 0 0 0 0 4.5585 -7.4567 -2.3776 C 0 0 0 0 0 0 4.0215 -6.2038 -2.0249 C 0 0 0 0 0 0 2.7219 -6.1122 -1.4826 C 0 0 0 0 0 0 1.9824 -7.2910 -1.2573 C 0 0 0 0 0 0 2.5181 -8.5452 -1.6087 C 0 0 0 0 0 0 2.1709 -4.8157 -1.0616 C 0 0 0 0 0 0 1.7724 -3.7531 -1.8191 C 0 0 0 0 0 0 1.3397 -2.5277 -1.1357 C 0 0 0 0 0 0 1.1517 -2.4853 0.1447 N 0 0 0 0 0 0 1.0982 -1.4150 -1.9803 N 0 0 0 0 0 0 0.9908 -1.6288 -3.3504 C 0 0 0 0 0 0 1.3017 -2.7037 -4.0008 N 0 0 0 0 0 0 1.7983 -3.8014 -3.3050 C 0 0 0 0 0 0 2.1921 -4.7720 -3.9472 O 0 0 0 0 0 0 0.3407 -0.1119 -4.0569 S 0 0 0 0 0 0 0.4636 0.7533 -2.5606 N 0 0 0 0 0 0 0.8964 -0.0532 -1.6499 C 0 0 0 0 0 0 1.3448 0.5217 0.0346 S 0 0 0 0 0 0 0.9213 2.2828 -0.0566 C 0 0 0 0 0 0 5.5674 -11.5868 -1.6859 H 0 0 0 0 0 0 5.9909 -9.9852 -1.0852 H 0 0 0 0 0 0 4.5155 -10.7727 -0.5299 H 0 0 0 0 0 0 3.5761 -10.6427 -2.8701 H 0 0 0 0 0 0 5.0368 -9.8631 -3.4196 H 0 0 0 0 0 0 5.5504 -7.5120 -2.8020 H 0 0 0 0 0 0 4.6080 -5.3101 -2.1809 H 0 0 0 0 0 0 0.9958 -7.2377 -0.8206 H 0 0 0 0 0 0 1.9376 -9.4405 -1.4396 H 0 0 0 0 0 0 2.1624 -4.7383 0.0137 H 0 0 0 0 0 0 1.3520 -3.3751 0.5755 H 0 0 0 0 0 0 1.5049 2.7763 -0.8340 H 0 0 0 0 0 0 -0.1374 2.4081 -0.2844 H 0 0 0 0 0 0 1.1305 2.7695 0.8954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04464041 > 65.8912 > 4.76429e-05 > 1 > ZINC04464041-1455 $$$$ ZINC04464042 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.9475 -0.7641 1.8528 C 0 0 0 0 0 0 -0.0622 -0.4274 2.9545 C 0 0 0 0 0 0 -1.7022 -0.0739 2.2635 S 0 0 0 0 0 0 -2.6810 0.2690 3.7789 C 0 0 0 0 0 0 -2.1549 0.2915 4.9581 N 0 0 0 0 0 0 -3.3422 0.8630 6.0853 S 0 0 0 0 0 0 -4.5703 1.1414 4.8055 C 0 0 0 0 0 0 -5.7105 1.7386 4.9485 N 0 0 0 0 0 0 -6.5414 1.8777 3.8414 C 0 0 0 0 0 0 -7.5513 2.5761 3.9293 O 0 0 0 0 0 0 -6.1887 1.1380 2.6057 C 0 0 0 0 0 0 -7.0854 1.1959 1.5799 C 0 0 0 0 0 0 -6.9897 0.6845 0.2040 C 0 0 0 0 0 0 -5.9973 1.1556 -0.6825 C 0 0 0 0 0 0 -5.9296 0.6651 -2.0003 C 0 0 0 0 0 0 -6.8641 -0.2901 -2.4480 C 0 0 0 0 0 0 -7.8717 -0.7437 -1.5731 C 0 0 0 0 0 0 -7.9365 -0.2531 -0.2548 C 0 0 0 0 0 0 -6.7923 -0.8175 -3.8661 C 0 0 0 0 0 0 -4.9136 0.4109 2.5292 C 0 0 0 0 0 0 -4.6264 -0.3928 1.5592 N 0 0 0 0 0 0 -4.0489 0.5995 3.6356 N 0 0 0 0 0 0 0.6308 -1.6400 1.2859 H 0 0 0 0 0 0 1.9292 -0.9773 2.2762 H 0 0 0 0 0 0 1.0576 0.0657 1.1543 H 0 0 0 0 0 0 -0.1455 -1.2598 3.6542 H 0 0 0 0 0 0 0.2778 0.4382 3.5240 H 0 0 0 0 0 0 -7.9989 1.7555 1.7276 H 0 0 0 0 0 0 -5.2763 1.8901 -0.3517 H 0 0 0 0 0 0 -5.1579 1.0270 -2.6648 H 0 0 0 0 0 0 -8.5997 -1.4683 -1.9090 H 0 0 0 0 0 0 -8.7146 -0.6072 0.4066 H 0 0 0 0 0 0 -7.3762 -0.1833 -4.5335 H 0 0 0 0 0 0 -5.7620 -0.8356 -4.2227 H 0 0 0 0 0 0 -7.1852 -1.8330 -3.9252 H 0 0 0 0 0 0 -5.3732 -0.3925 0.8690 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC04464042 > 64.7192 > 9.83418e-05 > 1 > ZINC04464042-1456 $$$$ ZINC04464231 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0451 1.1943 -4.6955 C 0 0 0 0 0 0 0.0607 1.9547 -3.8263 C 0 0 0 0 0 0 -0.6435 1.2795 -2.8077 C 0 0 0 0 0 0 -1.5584 1.9762 -1.9945 C 0 0 0 0 0 0 -1.7863 3.3577 -2.1987 C 0 0 0 0 0 0 -1.0656 4.0316 -3.2074 C 0 0 0 0 0 0 -0.1511 3.3382 -4.0220 C 0 0 0 0 0 0 0.7000 4.1994 -5.2541 Cl 0 0 0 0 0 0 -2.7454 4.1254 -1.3367 C 0 0 0 0 0 0 -2.5412 5.3054 -1.0584 O 0 0 0 0 0 0 -3.8384 3.4437 -0.9640 N 0 0 0 0 0 0 -4.8385 3.9472 -0.1935 N 0 0 0 0 0 0 -5.8103 3.1905 0.1891 C 0 0 0 0 0 0 -5.9055 1.7252 -0.0013 C 0 0 0 0 0 0 -4.7935 0.9173 0.3591 C 0 0 0 0 0 0 -4.8965 -0.4723 0.2130 C 0 0 0 0 0 0 -6.0498 -1.0650 -0.2466 C 0 0 0 0 0 0 -7.1758 -0.3066 -0.5925 C 0 0 0 0 0 0 -7.1071 1.1048 -0.4755 C 0 0 0 0 0 0 -8.2982 1.8835 -0.8578 N 0 3 0 0 0 0 -9.3793 1.5052 -0.4217 O 0 0 0 0 0 0 -8.1546 2.8349 -1.6167 O 0 5 0 0 0 0 -5.8860 -2.4107 -0.2841 O 0 0 0 0 0 0 -4.5820 -2.6534 0.1798 C 0 0 0 0 0 0 -3.9693 -1.4248 0.4811 O 0 0 0 0 0 0 0.7530 1.2594 -5.7440 H 0 0 0 0 0 0 2.0451 1.6166 -4.5917 H 0 0 0 0 0 0 1.0928 0.1402 -4.4221 H 0 0 0 0 0 0 -0.4788 0.2248 -2.6400 H 0 0 0 0 0 0 -2.0676 1.4405 -1.2064 H 0 0 0 0 0 0 -1.2164 5.0915 -3.3593 H 0 0 0 0 0 0 -3.9512 2.4963 -1.2864 H 0 0 0 0 0 0 -6.6457 3.6740 0.6976 H 0 0 0 0 0 0 -3.8868 1.3500 0.7583 H 0 0 0 0 0 0 -8.0759 -0.7884 -0.9462 H 0 0 0 0 0 0 -4.6216 -3.2735 1.0766 H 0 0 0 0 0 0 -4.0088 -3.1726 -0.5897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 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 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04464231 > 27.9065 > 6.73515e-05 > 1 > ZINC04464231-1457 $$$$ ZINC04464316 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.0408 3.8182 -1.4312 C 0 0 0 0 0 0 2.4596 3.9557 -0.0101 C 0 0 0 0 0 0 2.3721 5.4623 0.3170 C 0 0 0 0 0 0 3.4262 3.3115 1.0031 C 0 0 0 0 0 0 1.0949 3.2462 0.0583 C 0 0 0 0 0 0 1.0163 1.8612 -0.2202 C 0 0 0 0 0 0 -0.2140 1.1783 -0.1687 C 0 0 0 0 0 0 -1.3983 1.8709 0.1557 C 0 0 0 0 0 0 -1.3310 3.2490 0.4488 C 0 0 0 0 0 0 -0.0990 3.9298 0.3971 C 0 0 0 0 0 0 -2.6964 1.1296 0.2076 C 0 0 0 0 0 0 -2.8149 -0.0666 0.6881 N 0 0 0 0 0 0 -4.1297 -0.3524 0.5378 N 0 0 0 0 0 0 -4.5103 -1.2328 0.8546 H 0 0 0 0 0 0 -4.8607 0.6194 -0.0279 C 0 0 0 0 0 0 -6.4979 0.5916 -0.3276 S 0 0 0 0 0 0 -3.9300 1.5631 -0.2746 N 0 0 0 0 0 0 -4.1667 2.8012 -0.8113 N 0 0 0 0 0 0 -4.0439 3.0340 -2.0785 C 0 0 0 0 0 0 -3.6237 2.1330 -3.1374 C 0 0 0 0 0 0 -3.5620 2.3480 -4.4877 C 0 0 0 0 0 0 -3.0774 1.1450 -5.0736 C 0 0 0 0 0 0 -2.8740 0.2789 -4.0382 C 0 0 0 0 0 0 -3.1966 0.8665 -2.8551 O 0 0 0 0 0 0 2.3675 4.2484 -2.1736 H 0 0 0 0 0 0 3.9989 4.3311 -1.5216 H 0 0 0 0 0 0 3.2091 2.7779 -1.7088 H 0 0 0 0 0 0 1.9968 5.6347 1.3265 H 0 0 0 0 0 0 3.3520 5.9375 0.2587 H 0 0 0 0 0 0 1.7221 5.9898 -0.3820 H 0 0 0 0 0 0 3.6042 2.2576 0.7903 H 0 0 0 0 0 0 4.3979 3.8063 0.9978 H 0 0 0 0 0 0 3.0312 3.3762 2.0177 H 0 0 0 0 0 0 1.9060 1.3057 -0.4764 H 0 0 0 0 0 0 -0.2470 0.1197 -0.3850 H 0 0 0 0 0 0 -2.2241 3.7929 0.7211 H 0 0 0 0 0 0 -0.1008 4.9837 0.6276 H 0 0 0 0 0 0 -4.2878 4.0397 -2.4207 H 0 0 0 0 0 0 -3.8373 3.2615 -4.9944 H 0 0 0 0 0 0 -2.9027 0.9378 -6.1196 H 0 0 0 0 0 0 -2.5236 -0.7412 -3.9670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 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 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC04464316 > 48.8376 > 0.000118711 > 1 > ZINC04464316-1458 $$$$ ZINC04464418 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9949 11.4061 0.1824 C 0 0 0 0 0 0 1.6465 10.5665 1.2865 C 0 0 0 0 0 0 1.2077 9.1153 1.2246 C 0 0 0 0 0 0 2.0091 8.0511 1.0406 C 0 0 0 0 0 0 1.5993 6.7394 0.9873 N 0 0 0 0 0 0 0.6471 6.3998 1.0552 H 0 0 0 0 0 0 2.5743 5.7802 0.7796 N 0 0 0 0 0 0 2.2189 4.4441 0.7072 C 0 0 0 0 0 0 0.9737 4.1123 0.8184 N 0 0 0 0 0 0 3.3708 3.5645 0.4924 C 0 0 0 0 0 0 3.2566 2.2109 0.4008 C 0 0 0 0 0 0 2.0727 1.3581 0.5817 C 0 0 0 0 0 0 1.4531 1.2371 1.8449 C 0 0 0 0 0 0 0.3381 0.3922 2.0108 C 0 0 0 0 0 0 -0.1527 -0.3494 0.9202 C 0 0 0 0 0 0 0.4745 -0.2486 -0.3355 C 0 0 0 0 0 0 1.5890 0.5971 -0.5024 C 0 0 0 0 0 0 -1.2228 -1.1615 1.0798 F 0 0 0 0 0 0 4.7367 4.1501 0.3505 C 0 0 0 0 0 0 5.7279 3.4477 0.1506 O 0 0 0 0 0 0 4.8952 5.5409 0.4507 N 0 0 0 0 0 0 3.8522 6.2832 0.6539 C 0 0 0 0 0 0 3.7667 8.0921 0.8204 S 0 0 0 0 0 0 1.3110 12.4475 0.2484 H 0 0 0 0 0 0 1.2718 11.0383 -0.8063 H 0 0 0 0 0 0 -0.0929 11.3849 0.2560 H 0 0 0 0 0 0 1.3711 10.9646 2.2637 H 0 0 0 0 0 0 2.7307 10.6506 1.2162 H 0 0 0 0 0 0 0.1458 8.9536 1.3457 H 0 0 0 0 0 0 0.8875 3.1039 0.7366 H 0 0 0 0 0 0 4.1530 1.6296 0.2333 H 0 0 0 0 0 0 1.8292 1.7947 2.6915 H 0 0 0 0 0 0 -0.1411 0.3054 2.9749 H 0 0 0 0 0 0 0.0989 -0.8254 -1.1678 H 0 0 0 0 0 0 2.0676 0.6629 -1.4693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC04464418 > 22.4965 > 8.1178e-05 > 1 > ZINC04464418-1459 $$$$ ZINC04465160 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1430 -2.8923 -5.4933 C 0 0 0 0 0 0 -2.9955 -2.2489 -4.6986 C 0 0 0 0 0 0 -3.0125 -0.7183 -4.9176 C 0 0 0 0 0 0 -2.1995 0.1302 -3.8983 C 0 0 2 0 0 0 -2.4859 -0.4146 -2.4671 C 0 0 0 0 0 0 -2.4674 -1.9507 -2.3560 C 0 0 0 0 0 0 -3.3099 -2.5360 -3.3395 O 0 0 0 0 0 0 -2.5493 1.6304 -4.1428 C 0 0 0 0 0 0 -3.5679 2.3170 -3.7903 N 0 0 0 0 0 0 -4.6359 1.8524 -3.0295 C 0 0 0 0 0 0 -5.7411 1.2197 -3.6374 C 0 0 0 0 0 0 -6.8246 0.7761 -2.8547 C 0 0 0 0 0 0 -6.8216 0.9866 -1.4623 C 0 0 0 0 0 0 -5.7408 1.6551 -0.8560 C 0 0 0 0 0 0 -4.6571 2.0972 -1.6394 C 0 0 0 0 0 0 -1.5032 2.2181 -4.9238 N 0 0 0 0 0 0 -0.5931 1.3235 -4.9530 C 0 0 0 0 0 0 -0.7705 0.1371 -4.2689 N 0 0 0 0 0 0 0.3186 -0.3414 -3.4136 C 0 0 0 0 0 0 0.6405 0.6075 -2.3352 C 0 0 0 0 0 0 0.8894 1.3508 -1.4868 N 0 0 0 0 0 0 0.9637 1.5758 -5.8428 S 0 0 0 0 0 0 -1.6759 -2.9238 -5.1232 C 0 0 0 0 0 0 -4.0351 -2.7198 -6.5645 H 0 0 0 0 0 0 -4.1788 -3.9703 -5.3328 H 0 0 0 0 0 0 -5.1110 -2.4920 -5.1890 H 0 0 0 0 0 0 -4.0532 -0.4109 -4.8524 H 0 0 0 0 0 0 -2.7186 -0.4835 -5.9420 H 0 0 0 0 0 0 -1.8525 0.0519 -1.7140 H 0 0 0 0 0 0 -3.4990 -0.1698 -2.1729 H 0 0 0 0 0 0 -2.8542 -2.2394 -1.3783 H 0 0 0 0 0 0 -1.4765 -2.3894 -2.4070 H 0 0 0 0 0 0 -5.7658 1.0791 -4.7079 H 0 0 0 0 0 0 -7.6628 0.2834 -3.3250 H 0 0 0 0 0 0 -7.6549 0.6502 -0.8624 H 0 0 0 0 0 0 -5.7445 1.8359 0.2089 H 0 0 0 0 0 0 -3.8354 2.6198 -1.1708 H 0 0 0 0 0 0 0.1189 -1.3034 -2.9613 H 0 0 0 0 0 0 1.2239 -0.4841 -4.0029 H 0 0 0 0 0 0 0.6835 2.8057 -6.2861 H 0 0 0 0 0 0 -0.8095 -2.5530 -4.5846 H 0 0 0 0 0 0 -1.7195 -4.0003 -4.9541 H 0 0 0 0 0 0 -1.4828 -2.7685 -6.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 8 9 2 0 0 0 8 16 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 3 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04465160 > 4_R_18_8_3_5 > 16.8374 > 0.000113746 > 1 > 4_R_18_8_3_5 > 4_R_18_8_3_5 > ZINC04465160-1460 $$$$ ZINC04465653 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.7295 -6.4992 -1.4834 C 0 0 0 0 0 0 -4.1374 -5.7675 -0.2511 C 0 0 2 0 0 0 -3.1047 -6.1137 -0.2249 H 0 0 0 0 0 0 -4.7483 -6.2306 1.0853 C 0 0 0 0 0 0 -5.1186 -5.4669 1.9779 O 0 0 0 0 0 0 -4.7821 -7.5675 1.1587 O 0 0 0 0 0 0 -5.3137 -8.1793 2.3205 C 0 0 0 0 0 0 -4.1403 -4.2762 -0.3587 N 0 0 0 0 0 0 -2.9652 -3.6173 -0.1970 C 0 0 0 0 0 0 -1.9005 -4.2043 -0.0066 O 0 0 0 0 0 0 -3.1219 -2.1670 -0.2952 C 0 0 0 0 0 0 -2.1910 -1.1906 -0.1878 C 0 0 0 0 0 0 -0.7594 -1.2256 0.1653 C 0 0 0 0 0 0 -0.0912 -2.1282 0.9522 C 0 0 0 0 0 0 1.2459 -1.7627 0.9861 N 0 0 0 0 0 0 1.9469 -2.2789 1.4956 H 0 0 0 0 0 0 1.4704 -0.6321 0.2244 C 0 0 0 0 0 0 0.2005 -0.2691 -0.3143 C 0 0 0 0 0 0 0.1532 0.8726 -1.1492 C 0 0 0 0 0 0 1.3164 1.6193 -1.4312 C 0 0 0 0 0 0 2.5564 1.2380 -0.8830 C 0 0 0 0 0 0 2.6352 0.1058 -0.0507 C 0 0 0 0 0 0 -4.7982 -1.8408 -0.6484 S 0 0 0 0 0 0 -5.2478 -3.5110 -0.5976 C 0 0 0 0 0 0 -6.8489 -3.9366 -0.8247 S 0 0 0 0 0 0 -5.8172 -6.5564 -1.4687 H 0 0 0 0 0 0 -4.4214 -6.0268 -2.4162 H 0 0 0 0 0 0 -4.3734 -7.5295 -1.5167 H 0 0 0 0 0 0 -4.7415 -7.8968 3.2051 H 0 0 0 0 0 0 -6.3539 -7.8874 2.4714 H 0 0 0 0 0 0 -5.2749 -9.2639 2.2209 H 0 0 0 0 0 0 -2.5596 -0.1841 -0.3223 H 0 0 0 0 0 0 -0.4471 -2.9923 1.4963 H 0 0 0 0 0 0 -0.7905 1.1728 -1.5770 H 0 0 0 0 0 0 1.2572 2.4883 -2.0720 H 0 0 0 0 0 0 3.4452 1.8132 -1.1026 H 0 0 0 0 0 0 3.5831 -0.1918 0.3703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 24 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 23 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC04465653 > 2_R_8_4_1_3 > -1.48845 > 7.88732e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC04465653-1461 $$$$ ZINC04465705 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9311 0.8163 -5.7441 C 0 0 0 0 0 0 -0.2852 1.1005 -4.8736 C 0 0 0 0 0 0 -1.0124 0.1699 -4.5376 O 0 0 0 0 0 0 -0.4809 2.3891 -4.5451 N 0 0 0 0 0 0 -1.5075 2.9703 -3.7513 C 0 0 0 0 0 0 -1.7065 4.3613 -3.8686 C 0 0 0 0 0 0 -2.6905 5.0146 -3.1029 C 0 0 0 0 0 0 -3.4878 4.2856 -2.1887 C 0 0 0 0 0 0 -3.2872 2.8946 -2.0707 C 0 0 0 0 0 0 -2.3037 2.2413 -2.8371 C 0 0 0 0 0 0 -4.5113 4.8633 -1.3875 N 0 0 0 0 0 0 -4.7323 6.1521 -1.0773 C 0 0 0 0 0 0 -4.0719 7.0977 -1.5005 O 0 0 0 0 0 0 -5.8967 6.2764 -0.2183 C 0 0 0 0 0 0 -5.9770 7.1440 0.8131 C 0 0 0 0 0 0 -5.0225 8.0370 1.4006 C 0 0 0 0 0 0 -5.1786 9.1984 2.1127 C 0 0 0 0 0 0 -3.8720 9.6732 2.4210 C 0 0 0 0 0 0 -3.0299 8.7581 1.8655 C 0 0 0 0 0 0 -3.6956 7.7546 1.2445 O 0 0 0 0 0 0 -1.0146 8.8436 1.9537 Br 0 0 0 0 0 0 1.8435 1.1511 -5.2506 H 0 0 0 0 0 0 1.0208 -0.2542 -5.9316 H 0 0 0 0 0 0 0.8413 1.3223 -6.7052 H 0 0 0 0 0 0 0.1690 3.0402 -4.9544 H 0 0 0 0 0 0 -1.1118 4.9464 -4.5544 H 0 0 0 0 0 0 -2.8153 6.0777 -3.2412 H 0 0 0 0 0 0 -3.8792 2.3093 -1.3828 H 0 0 0 0 0 0 -2.1734 1.1785 -2.6992 H 0 0 0 0 0 0 -5.1160 4.2075 -0.9226 H 0 0 0 0 0 0 -6.7613 5.6669 -0.4351 H 0 0 0 0 0 0 -6.9267 7.1542 1.3266 H 0 0 0 0 0 0 -6.1216 9.6557 2.3734 H 0 0 0 0 0 0 -3.5841 10.5590 2.9669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC04465705 > -9.34806 > 0.000104101 > 1 > ZINC04465705-1462 $$$$ ZINC04465712 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.9485 1.7343 1.3328 C 0 0 0 0 0 0 0.5874 2.0453 2.6585 C 0 0 0 0 0 0 -0.3980 1.2865 3.3175 C 0 0 0 0 0 0 -1.0253 0.2175 2.6503 C 0 0 0 0 0 0 -0.6665 -0.0951 1.3243 C 0 0 0 0 0 0 0.3255 0.6597 0.6637 C 0 0 0 0 0 0 0.6971 0.3360 -0.7738 C 0 0 0 0 0 0 -0.1301 1.0596 -1.7412 N 0 0 0 0 0 0 0.0976 2.3306 -2.1155 C 0 0 0 0 0 0 1.0896 2.9991 -1.8264 O 0 0 0 0 0 0 -1.0575 2.6793 -2.9197 C 0 0 0 0 0 0 -1.3349 3.8349 -3.5639 C 0 0 0 0 0 0 -0.6065 5.1155 -3.5412 C 0 0 0 0 0 0 -0.4053 5.8012 -4.7576 C 0 0 0 0 0 0 0.2773 7.0325 -4.7820 C 0 0 0 0 0 0 0.7613 7.5992 -3.5889 C 0 0 0 0 0 0 0.5764 6.9118 -2.3618 C 0 0 0 0 0 0 -0.1157 5.6861 -2.3452 C 0 0 0 0 0 0 1.0512 7.4253 -1.1764 O 0 0 0 0 0 0 2.0323 8.4440 -1.3315 C 0 0 0 0 0 0 1.5533 9.4582 -2.3819 C 0 0 0 0 0 0 1.4117 8.8108 -3.6418 O 0 0 0 0 0 0 -1.8518 1.5582 -2.9460 N 0 0 0 0 0 0 -1.3055 0.5997 -2.2050 C 0 0 0 0 0 0 -1.8073 -0.5012 -1.9958 O 0 0 0 0 0 0 -0.7455 1.5871 4.5907 F 0 0 0 0 0 0 1.6997 2.3272 0.8293 H 0 0 0 0 0 0 1.0626 2.8676 3.1724 H 0 0 0 0 0 0 -1.7835 -0.3591 3.1588 H 0 0 0 0 0 0 -1.1580 -0.9124 0.8148 H 0 0 0 0 0 0 0.6120 -0.7402 -0.9360 H 0 0 0 0 0 0 1.7502 0.5725 -0.9371 H 0 0 0 0 0 0 -2.2561 3.8717 -4.1264 H 0 0 0 0 0 0 -0.7718 5.3839 -5.6844 H 0 0 0 0 0 0 0.4257 7.5509 -5.7177 H 0 0 0 0 0 0 -0.2602 5.1884 -1.3980 H 0 0 0 0 0 0 2.1867 8.9349 -0.3706 H 0 0 0 0 0 0 2.9847 8.0003 -1.6253 H 0 0 0 0 0 0 0.6022 9.9030 -2.0854 H 0 0 0 0 0 0 2.2730 10.2707 -2.4816 H 0 0 0 0 0 0 -2.7419 1.5001 -3.4127 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 24 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 23 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC04465712 > 15.6082 > 0.000124069 > 1 > ZINC04465712-1463 $$$$ ZINC04465729 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.1666 0.5260 -3.4045 C 0 0 0 0 0 0 2.5350 1.2155 -2.2117 C 0 0 0 0 0 0 3.2465 2.2128 -1.5196 C 0 0 0 0 0 0 2.6577 2.8658 -0.4212 C 0 0 0 0 0 0 1.3565 2.5262 0.0065 C 0 0 0 0 0 0 0.6464 1.4967 -0.6718 C 0 0 0 0 0 0 1.2382 0.8655 -1.7871 C 0 0 0 0 0 0 -0.7010 1.0368 -0.2740 C 0 0 0 0 0 0 -1.0108 0.4341 0.8255 N 0 0 0 0 0 0 0.0671 0.2052 1.6925 N 0 0 1 0 0 0 0.5855 -1.3994 2.0396 S 0 0 0 0 0 0 1.7472 -1.2793 2.9321 O 0 0 0 0 0 0 -0.5962 -2.1797 2.4343 O 0 0 0 0 0 0 1.1607 -1.9836 0.4464 C 0 0 0 0 0 0 0.2394 -2.5257 -0.4714 C 0 0 0 0 0 0 0.6874 -2.9554 -1.7375 C 0 0 0 0 0 0 2.0514 -2.8458 -2.0756 C 0 0 0 0 0 0 2.9720 -2.3186 -1.1482 C 0 0 0 0 0 0 2.5275 -1.8842 0.1169 C 0 0 0 0 0 0 2.6870 -3.4244 -3.9010 Br 0 0 0 0 0 0 0.7576 3.3038 1.1718 C 0 0 0 0 0 0 4.0440 -0.0420 -3.0943 H 0 0 0 0 0 0 2.4708 -0.1622 -3.8856 H 0 0 0 0 0 0 3.4794 1.2614 -4.1462 H 0 0 0 0 0 0 4.2423 2.4903 -1.8360 H 0 0 0 0 0 0 3.2119 3.6422 0.0873 H 0 0 0 0 0 0 0.6960 0.0929 -2.3145 H 0 0 0 0 0 0 -1.5012 1.2034 -0.9961 H 0 0 0 0 0 0 0.8676 0.7976 1.4740 H 0 0 0 0 0 0 -0.8041 -2.5951 -0.1973 H 0 0 0 0 0 0 -0.0126 -3.3644 -2.4514 H 0 0 0 0 0 0 4.0161 -2.2390 -1.4132 H 0 0 0 0 0 0 3.2247 -1.4703 0.8311 H 0 0 0 0 0 0 0.9579 2.8028 2.1189 H 0 0 0 0 0 0 1.1873 4.3044 1.2288 H 0 0 0 0 0 0 -0.3210 3.4258 1.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04465729 > 24.3519 > 0.000134383 > 1 > 10_S_11_9_29 > 10_S_11_9_29 > ZINC04465729-1464 $$$$ ZINC04465737 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.5530 7.4395 -1.4386 C 0 0 0 0 0 0 3.3528 8.4695 -0.9098 C 0 0 0 0 0 0 4.5348 8.1523 -0.2139 C 0 0 0 0 0 0 4.9219 6.8090 -0.0404 C 0 0 0 0 0 0 4.1197 5.7667 -0.5637 C 0 0 0 0 0 0 2.9363 6.0947 -1.2687 C 0 0 0 0 0 0 4.5208 4.3292 -0.4014 C 0 0 0 0 0 0 5.6736 3.9494 -0.6004 O 0 0 0 0 0 0 3.5230 3.5204 -0.0154 N 0 0 0 0 0 0 3.6469 2.1902 0.2119 N 0 0 0 0 0 0 2.6305 1.4965 0.5971 C 0 0 0 0 0 0 1.2904 1.9540 0.9176 C 0 0 0 0 0 0 0.1297 1.2482 0.7314 C 0 0 0 0 0 0 -1.0345 1.9474 1.1669 C 0 0 0 0 0 0 -0.7624 3.1836 1.6950 C 0 0 0 0 0 0 0.9609 3.4873 1.6974 S 0 0 0 0 0 0 -1.6774 4.1054 2.2122 N 0 0 0 0 0 0 -2.8673 4.4054 1.4167 C 0 0 0 0 0 0 -3.9375 5.1369 2.2493 C 0 0 0 0 0 0 -3.3714 6.2841 2.8730 O 0 0 0 0 0 0 -2.3378 5.9170 3.7804 C 0 0 0 0 0 0 -1.1900 5.2224 3.0231 C 0 0 0 0 0 0 6.0520 6.5438 0.6574 F 0 0 0 0 0 0 1.6501 7.6821 -1.9814 H 0 0 0 0 0 0 3.0641 9.5025 -1.0404 H 0 0 0 0 0 0 5.1523 8.9390 0.1939 H 0 0 0 0 0 0 2.3235 5.3153 -1.6987 H 0 0 0 0 0 0 2.6099 3.9122 0.1533 H 0 0 0 0 0 0 2.7706 0.4180 0.6793 H 0 0 0 0 0 0 0.0719 0.2611 0.2959 H 0 0 0 0 0 0 -2.0220 1.5184 1.0831 H 0 0 0 0 0 0 -2.5740 5.0295 0.5714 H 0 0 0 0 0 0 -3.2960 3.4931 1.0015 H 0 0 0 0 0 0 -4.3629 4.4714 3.0024 H 0 0 0 0 0 0 -4.7598 5.4519 1.6067 H 0 0 0 0 0 0 -2.7365 5.2649 4.5594 H 0 0 0 0 0 0 -1.9676 6.8130 4.2790 H 0 0 0 0 0 0 -0.4482 4.8731 3.7426 H 0 0 0 0 0 0 -0.6938 5.9445 2.3731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04465737 > 47.4047 > 6.06034e-05 > 1 > ZINC04465737-1465 $$$$ ZINC04465758 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.1612 10.8668 -1.5436 C 0 0 0 0 0 0 -0.0411 9.6331 -0.7906 N 0 0 0 0 0 0 -0.6606 9.5928 0.4681 C 0 0 0 0 0 0 -1.1912 10.6555 1.2226 C 0 0 0 0 0 0 -1.8086 10.3430 2.4534 C 0 0 0 0 0 0 -1.8960 9.0001 2.8926 C 0 0 0 0 0 0 -1.3566 7.9503 2.1155 C 0 0 0 0 0 0 -0.7178 8.2761 0.9025 C 0 0 0 0 0 0 -0.0722 7.4627 -0.1303 C 0 0 0 0 0 0 0.1790 6.1383 -0.2160 C 0 0 0 0 0 0 -0.0144 5.1191 0.8221 C 0 0 0 0 0 0 -0.7130 3.9338 0.5110 C 0 0 0 0 0 0 -0.9055 2.9230 1.4872 C 0 0 0 0 0 0 -0.3741 3.1203 2.7813 C 0 0 0 0 0 0 0.3366 4.2952 3.0914 C 0 0 0 0 0 0 0.5216 5.2886 2.1151 C 0 0 0 0 0 0 1.0862 4.5501 4.9503 Br 0 0 0 0 0 0 -0.5400 2.1732 3.7514 O 0 0 0 0 0 0 -1.5865 1.7462 1.2515 O 0 0 0 0 0 0 -2.1263 1.5237 -0.0421 C 0 0 0 0 0 0 0.3005 8.3911 -1.1968 C 0 0 0 0 0 0 0.8342 8.1165 -2.2726 O 0 0 0 0 0 0 0.7011 10.6930 -2.4758 H 0 0 0 0 0 0 -0.7997 11.3176 -1.7914 H 0 0 0 0 0 0 0.7366 11.5795 -0.9529 H 0 0 0 0 0 0 -1.1389 11.6766 0.8738 H 0 0 0 0 0 0 -2.2294 11.1335 3.0585 H 0 0 0 0 0 0 -2.3868 8.7740 3.8285 H 0 0 0 0 0 0 -1.4564 6.9301 2.4504 H 0 0 0 0 0 0 0.6714 5.7803 -1.1110 H 0 0 0 0 0 0 -1.1022 3.8227 -0.4894 H 0 0 0 0 0 0 1.0745 6.1824 2.3651 H 0 0 0 0 0 0 -0.1235 2.4291 4.5616 H 0 0 0 0 0 0 -2.6266 0.5555 -0.0598 H 0 0 0 0 0 0 -1.3447 1.5042 -0.8027 H 0 0 0 0 0 0 -2.8667 2.2816 -0.3012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 M END > ZINC04465758 > 41.2523 > 0.000186985 > 1 > ZINC04465758-1466 $$$$ ZINC04466248 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.4606 -0.7352 1.8622 C 0 0 0 0 0 0 0.3764 -0.2710 2.6324 C 0 0 0 0 0 0 0.5667 0.7448 3.5874 C 0 0 0 0 0 0 1.8520 1.3243 3.7501 C 0 0 0 0 0 0 2.9342 0.8493 2.9856 C 0 0 0 0 0 0 2.7536 -0.1896 2.0472 C 0 0 0 0 0 0 3.9226 -0.6647 1.2336 C 0 0 0 0 0 0 4.8239 0.1056 0.9075 O 0 0 0 0 0 0 3.9211 -1.9776 0.9603 N 0 0 0 0 0 0 4.8840 -2.6223 0.2501 N 0 0 0 0 0 0 4.7569 -3.8752 -0.0311 C 0 0 0 0 0 0 3.5644 -4.7108 0.2156 C 0 0 0 0 0 0 2.2722 -4.2385 -0.1350 C 0 0 0 0 0 0 1.1691 -5.0662 0.1185 C 0 0 0 0 0 0 1.3163 -6.3174 0.6757 C 0 0 0 0 0 0 2.5789 -6.8265 1.0129 C 0 0 0 0 0 0 3.7107 -6.0133 0.7743 C 0 0 0 0 0 0 5.5333 -6.7433 1.2640 Br 0 0 0 0 0 0 0.0989 -6.9011 0.8095 O 0 0 0 0 0 0 -0.8308 -5.9731 0.3103 C 0 0 0 0 0 0 -0.1442 -4.8232 -0.1162 O 0 0 0 0 0 0 2.0683 2.3421 4.6504 O 0 0 0 0 0 0 0.8837 2.9903 5.0989 C 0 0 0 0 0 0 -0.1633 1.9331 5.4831 C 0 0 0 0 0 0 -0.5093 1.1651 4.3354 O 0 0 0 0 0 0 1.2824 -1.5036 1.1244 H 0 0 0 0 0 0 -0.6078 -0.6938 2.4940 H 0 0 0 0 0 0 3.9120 1.2920 3.1162 H 0 0 0 0 0 0 3.1702 -2.5455 1.3181 H 0 0 0 0 0 0 5.6124 -4.3712 -0.4917 H 0 0 0 0 0 0 2.1300 -3.2730 -0.5989 H 0 0 0 0 0 0 2.6835 -7.8113 1.4431 H 0 0 0 0 0 0 -1.5421 -5.7080 1.0939 H 0 0 0 0 0 0 -1.3706 -6.4113 -0.5305 H 0 0 0 0 0 0 1.1269 3.6153 5.9582 H 0 0 0 0 0 0 0.5024 3.6488 4.3170 H 0 0 0 0 0 0 0.2182 1.2770 6.2667 H 0 0 0 0 0 0 -1.0621 2.4120 5.8714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 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 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 21 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 32 1 0 0 0 17 18 1 0 0 0 19 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 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC04466248 > 37.3584 > 5.63059e-05 > 1 > ZINC04466248-1467 $$$$ ZINC04466702 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.9338 4.5585 -1.1182 C 0 0 0 0 0 0 4.1341 3.1140 -1.5991 C 0 0 0 0 0 0 3.3251 2.1144 -0.7702 C 0 0 0 0 0 0 1.8975 1.8894 -1.2842 C 0 0 1 0 0 0 1.7095 0.4351 -1.7369 C 0 0 0 0 0 0 2.2042 0.0577 -2.7988 O 0 0 0 0 0 0 1.0157 -0.4145 -0.9739 N 0 0 0 0 0 0 0.3453 -0.1026 0.1460 C 0 0 0 0 0 0 -0.1921 -1.0097 0.7785 O 0 0 0 0 0 0 0.2545 1.2102 0.5060 N 0 0 0 0 0 0 0.8703 2.2111 -0.1814 C 0 0 0 0 0 0 0.6221 3.4042 0.0286 O 0 0 0 0 0 0 -0.5228 1.5526 1.6522 C 0 0 0 0 0 0 0.1203 1.9220 2.8562 C 0 0 0 0 0 0 -0.6433 2.2636 3.9891 C 0 0 0 0 0 0 -2.0495 2.2378 3.9265 C 0 0 0 0 0 0 -2.6946 1.8705 2.7303 C 0 0 0 0 0 0 -1.9357 1.5288 1.5941 C 0 0 0 0 0 0 -2.9820 2.6565 5.3152 Cl 0 0 0 0 0 0 3.7620 1.5126 0.2715 N 0 0 0 0 0 0 5.1074 1.7488 0.7442 C 0 0 0 0 0 0 6.1099 0.7448 0.2248 C 0 0 0 0 0 0 5.5867 0.6348 1.6414 C 0 0 0 0 0 0 4.5178 5.2532 -1.7220 H 0 0 0 0 0 0 2.8877 4.8608 -1.1858 H 0 0 0 0 0 0 4.2456 4.6807 -0.0804 H 0 0 0 0 0 0 5.1930 2.8563 -1.5820 H 0 0 0 0 0 0 3.8444 3.0329 -2.6474 H 0 0 0 0 0 0 0.9963 -1.3808 -1.2581 H 0 0 0 0 0 0 1.1993 1.9468 2.9149 H 0 0 0 0 0 0 -0.1514 2.5465 4.9079 H 0 0 0 0 0 0 -3.7735 1.8506 2.6867 H 0 0 0 0 0 0 -2.4427 1.2466 0.6831 H 0 0 0 0 0 0 1.6919 2.5410 -2.1334 H 0 0 0 0 0 0 5.3730 2.7800 0.9754 H 0 0 0 0 0 0 5.7724 -0.0005 -0.4937 H 0 0 0 0 0 0 7.1365 1.0818 0.0956 H 0 0 0 0 0 0 6.2687 0.8981 2.4475 H 0 0 0 0 0 0 4.9019 -0.1824 1.8630 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 28 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 20 2 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04466702 > -1.9811 > 0.000102673 > 1 > 4_S_11_5_3_34 > 4_S_11_5_3_34 > ZINC04466702-1468 $$$$ ZINC04466702 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.3343 2.1629 1.9901 C 0 0 0 0 0 0 3.2764 2.4167 0.4741 C 0 0 0 0 0 0 3.4853 1.1176 -0.2904 C 0 0 0 0 0 0 2.4063 0.0365 -0.4259 C 0 0 1 0 0 0 2.8603 -1.2687 0.2441 C 0 0 0 0 0 0 3.9385 -1.7447 -0.1141 O 0 0 0 0 0 0 2.1255 -1.8392 1.1968 N 0 0 0 0 0 0 0.9481 -1.3981 1.6649 C 0 0 0 0 0 0 0.4110 -2.0240 2.5710 O 0 0 0 0 0 0 0.4163 -0.2668 1.1189 N 0 0 0 0 0 0 1.0158 0.4358 0.1208 C 0 0 0 0 0 0 0.4972 1.4268 -0.3957 O 0 0 0 0 0 0 -0.8450 0.1913 1.6101 C 0 0 0 0 0 0 -0.9277 0.8369 2.8664 C 0 0 0 0 0 0 -2.1709 1.2924 3.3464 C 0 0 0 0 0 0 -3.3358 1.1082 2.5782 C 0 0 0 0 0 0 -3.2599 0.4649 1.3288 C 0 0 0 0 0 0 -2.0199 0.0057 0.8440 C 0 0 0 0 0 0 -4.8540 1.6717 3.1674 Cl 0 0 0 0 0 0 5.8198 1.7487 -0.8782 C 0 0 0 0 0 0 5.7969 2.8362 -1.9286 C 0 0 0 0 0 0 6.6564 1.6059 -2.1272 C 0 0 0 0 0 0 3.2248 3.1025 2.5339 H 0 0 0 0 0 0 2.5381 1.5047 2.3375 H 0 0 0 0 0 0 4.2882 1.7281 2.2926 H 0 0 0 0 0 0 4.0383 3.1534 0.2226 H 0 0 0 0 0 0 2.3434 2.9014 0.1895 H 0 0 0 0 0 0 2.4676 -2.6937 1.6152 H 0 0 0 0 0 0 -0.0480 0.9789 3.4765 H 0 0 0 0 0 0 -2.2377 1.7809 4.3078 H 0 0 0 0 0 0 -4.1578 0.3247 0.7442 H 0 0 0 0 0 0 -1.9828 -0.4851 -0.1177 H 0 0 0 0 0 0 2.2676 -0.1760 -1.4873 H 0 0 0 0 0 0 6.2991 1.8625 0.0939 H 0 0 0 0 0 0 4.9198 2.9376 -2.5663 H 0 0 0 0 0 0 6.3140 3.7686 -1.7052 H 0 0 0 0 0 0 7.7339 1.7373 -2.0329 H 0 0 0 0 0 0 6.3461 0.9045 -2.9005 H 0 0 0 0 0 0 4.6384 0.8664 -0.8443 N 0 3 0 0 0 0 4.8101 -0.0968 -1.1520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 39 2 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 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 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04466702 > 7.9859 > 0.00011519 > 1 > 4_S_11_5_3_33 > 4_S_11_5_3_33 > ZINC04466702-1469 $$$$ ZINC04469091 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.6317 6.7695 -0.0002 C 0 0 0 0 0 0 5.6566 5.7263 -0.0056 C 0 0 0 0 0 0 4.4196 6.3138 0.0042 C 0 0 0 0 0 0 4.6222 7.6773 0.0153 N 0 0 0 0 0 0 3.8606 8.3458 0.0239 H 0 0 0 0 0 0 5.9708 7.9680 0.0127 C 0 0 0 0 0 0 3.0582 5.7869 0.0047 C 0 0 0 0 0 0 2.0840 6.5421 0.0149 O 0 0 0 0 0 0 2.8904 4.2685 -0.0079 C 0 0 0 0 0 0 1.1494 3.7403 -0.0060 S 0 0 0 0 0 0 1.3701 1.9465 -0.0224 C 0 0 0 0 0 0 0.1082 1.3307 -0.0227 N 0 0 0 0 0 0 -0.7187 1.9030 -0.0122 H 0 0 0 0 0 0 -0.0800 -0.0012 -0.0333 C 0 0 0 0 0 0 -1.2035 -0.5000 -0.0282 O 0 0 0 0 0 0 1.1828 -0.7913 -0.0499 C 0 0 0 0 0 0 1.3702 -2.2094 -0.0645 C 0 0 0 0 0 0 2.7022 -2.5429 -0.0660 C 0 0 0 0 0 0 3.7345 -1.1356 -0.0469 S 0 0 0 0 0 0 2.3531 -0.0742 -0.0441 C 0 0 0 0 0 0 2.5019 1.2976 -0.0318 N 0 0 0 0 0 0 3.2450 -3.9335 -0.0754 C 0 0 0 0 0 0 2.1699 -4.9636 0.3151 C 0 0 0 0 0 0 0.8243 -4.6683 -0.3776 C 0 0 0 0 0 0 0.2881 -3.2574 -0.0521 C 0 0 0 0 0 0 7.7066 6.6528 -0.0053 H 0 0 0 0 0 0 5.8495 4.6627 -0.0156 H 0 0 0 0 0 0 6.3320 8.9876 0.0202 H 0 0 0 0 0 0 3.3920 3.8513 0.8651 H 0 0 0 0 0 0 3.3855 3.8665 -0.8917 H 0 0 0 0 0 0 3.6170 -4.1573 -1.0757 H 0 0 0 0 0 0 4.1003 -4.0104 0.5968 H 0 0 0 0 0 0 2.5133 -5.9728 0.0857 H 0 0 0 0 0 0 2.0180 -4.9273 1.3947 H 0 0 0 0 0 0 0.9722 -4.7459 -1.4555 H 0 0 0 0 0 0 0.0797 -5.4209 -0.1169 H 0 0 0 0 0 0 -0.1797 -3.2721 0.9329 H 0 0 0 0 0 0 -0.5051 -3.0020 -0.7556 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 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 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC04469091 > -6.93998 > 0.000115383 > 1 > ZINC04469091-1470 $$$$ ZINC04469091 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.6947 6.3815 -0.0180 C 0 0 0 0 0 0 5.6234 5.4373 -0.0156 C 0 0 0 0 0 0 4.4488 6.1417 0.0017 C 0 0 0 0 0 0 4.7826 7.4789 0.0097 N 0 0 0 0 0 0 4.0882 8.2175 0.0225 H 0 0 0 0 0 0 6.1528 7.6381 -0.0022 C 0 0 0 0 0 0 3.0415 5.7523 0.0120 C 0 0 0 0 0 0 2.1493 6.6015 0.0277 O 0 0 0 0 0 0 2.7289 4.2544 0.0034 C 0 0 0 0 0 0 0.9436 3.8970 0.0118 S 0 0 0 0 0 0 0.8481 2.0763 -0.0074 C 0 0 0 0 0 0 -0.2733 1.4116 -0.0150 N 0 0 0 0 0 0 2.9656 1.9582 -0.0020 H 0 0 0 0 0 0 -0.2714 0.0048 -0.0294 C 0 0 0 0 0 0 -1.3113 -0.6522 -0.0272 O 0 0 0 0 0 0 1.0622 -0.6984 -0.0465 C 0 0 0 0 0 0 1.3729 -2.0976 -0.0677 C 0 0 0 0 0 0 2.7321 -2.3191 -0.0628 C 0 0 0 0 0 0 3.6521 -0.8331 -0.0322 S 0 0 0 0 0 0 2.1781 0.0831 -0.0321 C 0 0 0 0 0 0 2.0938 1.4593 -0.0131 N 0 0 0 0 0 0 3.3879 -3.6606 -0.0737 C 0 0 0 0 0 0 2.4017 -4.7765 0.3135 C 0 0 0 0 0 0 1.0411 -4.5957 -0.3880 C 0 0 0 0 0 0 0.3850 -3.2357 -0.0668 C 0 0 0 0 0 0 7.7536 6.1626 -0.0301 H 0 0 0 0 0 0 5.7152 4.3609 -0.0256 H 0 0 0 0 0 0 6.6102 8.6184 0.0016 H 0 0 0 0 0 0 3.1907 3.8034 0.8811 H 0 0 0 0 0 0 3.1795 3.8159 -0.8864 H 0 0 0 0 0 0 3.7784 -3.8523 -1.0737 H 0 0 0 0 0 0 4.2456 -3.6690 0.5998 H 0 0 0 0 0 0 2.8296 -5.7536 0.0873 H 0 0 0 0 0 0 2.2409 -4.7524 1.3923 H 0 0 0 0 0 0 1.2021 -4.6610 -1.4650 H 0 0 0 0 0 0 0.3612 -5.4089 -0.1321 H 0 0 0 0 0 0 -0.0900 -3.2925 0.9133 H 0 0 0 0 0 0 -0.4190 -3.0504 -0.7798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 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 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC04469091 > 6.6141 > 0.000136487 > 1 > ZINC04469091-1471 $$$$ ZINC04469091 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 6.6676 6.4925 -0.0124 C 0 0 0 0 0 0 5.6344 5.5064 -0.0126 C 0 0 0 0 0 0 4.4330 6.1635 0.0007 C 0 0 0 0 0 0 4.7131 7.5128 0.0088 N 0 0 0 0 0 0 3.9877 8.2206 0.0191 H 0 0 0 0 0 0 6.0761 7.7268 0.0009 C 0 0 0 0 0 0 3.0424 5.7172 0.0070 C 0 0 0 0 0 0 2.1169 6.5312 0.0196 O 0 0 0 0 0 0 2.7894 4.2116 -0.0026 C 0 0 0 0 0 0 1.0212 3.7727 0.0064 S 0 0 0 0 0 0 1.0979 1.9988 -0.0110 C 0 0 0 0 0 0 -0.0856 1.3986 -0.0122 N 0 0 0 0 0 0 -1.2402 -1.4965 0.0132 H 0 0 0 0 0 0 -0.1329 0.0564 -0.0258 C 0 0 0 0 0 0 -1.3461 -0.5608 -0.0170 O 0 0 0 0 0 0 1.0617 -0.7026 -0.0421 C 0 0 0 0 0 0 1.3506 -2.1284 -0.0626 C 0 0 0 0 0 0 2.7097 -2.3531 -0.0572 C 0 0 0 0 0 0 3.6850 -0.9125 -0.0317 S 0 0 0 0 0 0 2.2483 0.0925 -0.0324 C 0 0 0 0 0 0 2.3107 1.4524 -0.0180 N 0 0 0 0 0 0 3.3472 -3.7047 -0.0677 C 0 0 0 0 0 0 2.3532 -4.8114 0.3227 C 0 0 0 0 0 0 0.9986 -4.6222 -0.3848 C 0 0 0 0 0 0 0.3530 -3.2590 -0.0638 C 0 0 0 0 0 0 7.7340 6.3148 -0.0212 H 0 0 0 0 0 0 5.7642 4.4334 -0.0215 H 0 0 0 0 0 0 6.4937 8.7244 0.0054 H 0 0 0 0 0 0 3.2711 3.7712 0.8698 H 0 0 0 0 0 0 3.2587 3.7845 -0.8883 H 0 0 0 0 0 0 3.7343 -3.9022 -1.0680 H 0 0 0 0 0 0 4.2070 -3.7233 0.6031 H 0 0 0 0 0 0 2.7749 -5.7923 0.1010 H 0 0 0 0 0 0 2.1901 -4.7817 1.4010 H 0 0 0 0 0 0 1.1640 -4.6902 -1.4612 H 0 0 0 0 0 0 0.3134 -5.4320 -0.1315 H 0 0 0 0 0 0 -0.1210 -3.3207 0.9171 H 0 0 0 0 0 0 -0.4457 -3.0741 -0.7830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 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 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC04469091 > -46.5911 > 7.91711e-05 > 1 > ZINC04469091-1472 $$$$ ZINC04469771 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.9003 -3.0983 -7.0103 C 0 0 0 0 0 0 -5.0763 -2.1315 -6.8256 C 0 0 0 0 0 0 -5.9974 -2.2583 -7.6312 O 0 0 0 0 0 0 -5.0916 -1.1968 -5.8316 N 0 0 0 0 0 0 -6.1432 -0.2564 -5.5873 C 0 0 0 0 0 0 -7.3664 -0.0653 -6.2746 C 0 0 0 0 0 0 -8.2470 0.9440 -5.8334 C 0 0 0 0 0 0 -7.9162 1.7524 -4.7248 C 0 0 0 0 0 0 -6.6981 1.5614 -4.0411 C 0 0 0 0 0 0 -5.8234 0.5469 -4.4909 C 0 0 0 0 0 0 -4.5169 0.1080 -4.0089 C 0 0 0 0 0 0 -3.7820 0.5198 -3.0284 N 0 0 0 0 0 0 -4.2011 1.5391 -2.2290 N 0 0 0 0 0 0 -3.5175 2.0586 -1.1830 C 0 0 0 0 0 0 -4.1565 3.3033 -0.2905 S 0 0 0 0 0 0 -2.3200 1.4517 -0.9940 N 0 0 0 0 0 0 -1.3601 1.8079 0.0429 C 0 0 0 0 0 0 -0.1763 0.8670 0.0078 C 0 0 0 0 0 0 1.0897 1.2568 -0.2016 C 0 0 0 0 0 0 -4.1148 -0.9995 -4.9072 C 0 0 0 0 0 0 -3.0465 -1.6044 -4.7770 O 0 0 0 0 0 0 -3.7659 -3.7234 -6.1275 H 0 0 0 0 0 0 -4.0826 -3.7606 -7.8570 H 0 0 0 0 0 0 -2.9762 -2.5561 -7.2105 H 0 0 0 0 0 0 -7.6567 -0.6615 -7.1269 H 0 0 0 0 0 0 -9.1836 1.0989 -6.3507 H 0 0 0 0 0 0 -8.6018 2.5223 -4.3994 H 0 0 0 0 0 0 -6.4761 2.1969 -3.1991 H 0 0 0 0 0 0 -5.1032 1.9393 -2.4359 H 0 0 0 0 0 0 -2.0789 0.7166 -1.6436 H 0 0 0 0 0 0 -1.8318 1.7474 1.0251 H 0 0 0 0 0 0 -1.0286 2.8380 -0.0988 H 0 0 0 0 0 0 -0.3883 -0.1804 0.1714 H 0 0 0 0 0 0 1.8986 0.5407 -0.2125 H 0 0 0 0 0 0 1.3374 2.2958 -0.3653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 M END > ZINC04469771 > 34.0976 > 6.70193e-05 > 1 > ZINC04469771-1473 $$$$ ZINC04469825 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.2500 -2.2627 -1.8447 C 0 0 0 0 0 0 -1.1507 -2.3330 -0.6392 C 0 0 0 0 0 0 -2.2114 -3.2035 -0.5790 C 0 0 0 0 0 0 -3.1126 -3.0151 0.8932 S 0 0 0 0 0 0 -2.0504 -1.7466 1.4659 C 0 0 0 0 0 0 -1.0356 -1.5240 0.5515 C 0 0 0 0 0 0 0.0362 -0.5034 0.8015 C 0 0 0 0 0 0 -0.1605 0.5492 1.4021 O 0 0 0 0 0 0 1.2610 -0.8494 0.4260 N 0 0 0 0 0 0 -2.2325 -1.0708 2.6349 N 0 0 0 0 0 0 -3.0235 -1.3588 3.6815 C 0 0 0 0 0 0 -3.6662 -2.3997 3.7977 O 0 0 0 0 0 0 -2.9420 -0.3048 4.6808 C 0 0 0 0 0 0 -3.9008 -0.0063 5.5868 C 0 0 0 0 0 0 -5.2667 -0.5402 5.7576 C 0 0 0 0 0 0 -6.1035 -0.8693 4.6662 C 0 0 0 0 0 0 -7.3983 -1.3800 4.8834 C 0 0 0 0 0 0 -7.8718 -1.5646 6.1945 C 0 0 0 0 0 0 -7.0497 -1.2378 7.2878 C 0 0 0 0 0 0 -5.7544 -0.7284 7.0689 C 0 0 0 0 0 0 -9.1168 -2.0525 6.4047 F 0 0 0 0 0 0 -2.6442 -4.2120 -1.5930 C 0 0 0 0 0 0 0.6349 -2.8854 -1.7159 H 0 0 0 0 0 0 -0.7558 -2.6032 -2.7483 H 0 0 0 0 0 0 0.0770 -1.2425 -2.0469 H 0 0 0 0 0 0 1.4109 -1.7522 0.0075 H 0 0 0 0 0 0 2.0173 -0.2129 0.6169 H 0 0 0 0 0 0 -1.6999 -0.2138 2.7062 H 0 0 0 0 0 0 -2.0302 0.2723 4.7317 H 0 0 0 0 0 0 -3.6535 0.7786 6.2862 H 0 0 0 0 0 0 -5.7601 -0.7338 3.6516 H 0 0 0 0 0 0 -8.0286 -1.6339 4.0445 H 0 0 0 0 0 0 -7.4152 -1.3828 8.2932 H 0 0 0 0 0 0 -5.1309 -0.4887 7.9175 H 0 0 0 0 0 0 -1.8082 -4.8396 -1.9019 H 0 0 0 0 0 0 -3.4183 -4.8667 -1.1912 H 0 0 0 0 0 0 -3.0500 -3.7221 -2.4782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 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 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 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04469825 > -8.0245 > 0.00012359 > 1 > ZINC04469825-1474 $$$$ ZINC04469873 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.3502 -9.0503 -4.0913 C 0 0 0 0 0 0 -1.3092 -7.8333 -3.1835 C 0 0 0 0 0 0 -0.2835 -6.8813 -3.3471 C 0 0 0 0 0 0 -0.2375 -5.7452 -2.5223 C 0 0 0 0 0 0 -1.2118 -5.5582 -1.5286 C 0 0 0 0 0 0 -2.2376 -6.5108 -1.3251 C 0 0 0 0 0 0 -2.2861 -7.6465 -2.1774 C 0 0 0 0 0 0 -3.2705 -8.5851 -2.0389 O 0 0 0 0 0 0 -3.2694 -6.3082 -0.2663 C 0 0 0 0 0 0 -3.1490 -5.8363 0.9155 N 0 0 0 0 0 0 -1.9000 -5.5392 1.4624 C 0 0 0 0 0 0 -0.9792 -6.5626 1.7765 C 0 0 0 0 0 0 0.2736 -6.2411 2.3305 C 0 0 0 0 0 0 0.6147 -4.8970 2.5734 C 0 0 0 0 0 0 -0.2941 -3.8632 2.2636 C 0 0 0 0 0 0 -1.5632 -4.1964 1.7317 C 0 0 0 0 0 0 0.1051 -2.5282 2.5431 N 0 0 0 0 0 0 -0.3051 -1.3941 1.9505 C 0 0 0 0 0 0 -1.1079 -1.3397 1.0228 O 0 0 0 0 0 0 0.3121 -0.1064 2.4786 C 0 0 0 0 0 0 1.2305 -4.3818 -2.7684 Br 0 0 0 0 0 0 -1.2679 -9.9666 -3.5058 H 0 0 0 0 0 0 -2.2836 -9.0752 -4.6547 H 0 0 0 0 0 0 -0.5290 -9.0390 -4.8088 H 0 0 0 0 0 0 0.4728 -7.0082 -4.1078 H 0 0 0 0 0 0 -1.1635 -4.6652 -0.9237 H 0 0 0 0 0 0 -3.1952 -9.2999 -2.6515 H 0 0 0 0 0 0 -4.2719 -6.6211 -0.5702 H 0 0 0 0 0 0 -1.2344 -7.5966 1.5938 H 0 0 0 0 0 0 0.9740 -7.0281 2.5677 H 0 0 0 0 0 0 1.5841 -4.6694 2.9920 H 0 0 0 0 0 0 -2.2904 -3.4286 1.5111 H 0 0 0 0 0 0 0.8352 -2.4232 3.2280 H 0 0 0 0 0 0 -0.1146 0.7557 1.9648 H 0 0 0 0 0 0 0.1168 0.0042 3.5451 H 0 0 0 0 0 0 1.3890 -0.1016 2.3119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC04469873 > 8.35138 > 7.96276e-05 > 1 > ZINC04469873-1475 $$$$ ZINC04470003 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.3963 -0.2338 0.9444 C 0 0 0 0 0 0 4.6059 0.0392 -0.3610 C 0 0 0 0 0 0 4.2796 -1.3718 -0.9388 C 0 0 0 0 0 0 5.5501 0.6341 -1.4508 C 0 0 0 0 0 0 3.4183 0.9666 -0.0792 N 0 0 0 0 0 0 2.1044 0.5210 -0.1001 C 0 0 0 0 0 0 1.7887 -0.6731 -0.1822 O 0 0 0 0 0 0 0.9887 1.5444 -0.0101 C 0 0 0 0 0 0 -0.2900 1.3144 -0.1150 N 0 0 0 0 0 0 -0.8081 0.0985 -0.3213 N 0 0 0 0 0 0 -2.1240 -0.1643 -0.4389 C 0 0 0 0 0 0 -3.0998 0.8579 -0.3826 C 0 0 0 0 0 0 -4.4668 0.5431 -0.5103 C 0 0 0 0 0 0 -4.8672 -0.7928 -0.6949 C 0 0 0 0 0 0 -3.9015 -1.8144 -0.7520 C 0 0 0 0 0 0 -2.5340 -1.5009 -0.6244 C 0 0 0 0 0 0 -6.8261 -1.2447 -0.8782 Br 0 0 0 0 0 0 1.3977 2.9498 0.2226 C 0 0 0 0 0 0 0.5985 3.8841 0.3103 O 0 0 0 0 0 0 2.7060 3.1702 0.3568 N 0 0 0 0 0 0 3.7065 2.2816 0.2506 C 0 0 0 0 0 0 4.8324 2.7224 0.4596 O 0 0 0 0 0 0 4.7538 -0.6636 1.7139 H 0 0 0 0 0 0 6.2096 -0.9409 0.7745 H 0 0 0 0 0 0 5.8580 0.6587 1.3654 H 0 0 0 0 0 0 3.6649 -1.3190 -1.8388 H 0 0 0 0 0 0 5.1831 -1.9175 -1.2149 H 0 0 0 0 0 0 3.7811 -2.0172 -0.2144 H 0 0 0 0 0 0 6.1160 1.5058 -1.1270 H 0 0 0 0 0 0 6.3138 -0.0808 -1.7601 H 0 0 0 0 0 0 4.9968 0.9134 -2.3482 H 0 0 0 0 0 0 -0.1792 -0.7040 -0.3687 H 0 0 0 0 0 0 -2.8095 1.8890 -0.2414 H 0 0 0 0 0 0 -5.2090 1.3260 -0.4667 H 0 0 0 0 0 0 -4.2131 -2.8385 -0.8937 H 0 0 0 0 0 0 -1.8054 -2.2970 -0.6703 H 0 0 0 0 0 0 2.9777 4.1185 0.5603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 M END > ZINC04470003 > 60.5716 > 0.00017056 > 1 > ZINC04470003-1476 $$$$ ZINC04470317 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.1670 -0.1822 -5.5262 C 0 0 0 0 0 0 5.0715 0.5660 -4.7819 C 0 0 0 0 0 0 4.7249 1.8279 -5.1076 C 0 0 0 0 0 0 3.6798 2.5221 -4.3987 C 0 0 0 0 0 0 3.0519 1.8928 -3.3942 C 0 0 0 0 0 0 3.3768 0.5684 -3.0015 N 0 0 0 0 0 0 4.3991 -0.1475 -3.6957 C 0 0 0 0 0 0 4.6831 -1.3630 -3.3546 N 0 0 0 0 0 0 4.0176 -2.0032 -2.3163 C 0 0 0 0 0 0 3.0959 -1.3566 -1.5453 C 0 0 0 0 0 0 2.6967 0.0100 -1.9481 C 0 0 0 0 0 0 1.8080 0.6397 -1.3582 O 0 0 0 0 0 0 2.2549 -2.0039 -0.4753 C 0 0 0 0 0 0 2.4766 -2.9994 0.3029 N 0 0 0 0 0 0 3.7342 -3.5387 0.5763 C 0 0 0 0 0 0 4.8512 -2.7320 0.9009 C 0 0 0 0 0 0 6.0997 -3.3241 1.1725 C 0 0 0 0 0 0 6.2378 -4.7242 1.1412 C 0 0 0 0 0 0 5.1239 -5.5332 0.8493 C 0 0 0 0 0 0 3.8753 -4.9419 0.5764 C 0 0 0 0 0 0 7.7685 -5.4483 1.4662 Cl 0 0 0 0 0 0 4.3831 -3.3406 -2.2392 N 0 0 0 0 0 0 5.4213 -4.0305 -2.9908 C 0 0 0 0 0 0 5.7647 -1.0843 -5.9890 H 0 0 0 0 0 0 6.6098 0.4314 -6.3107 H 0 0 0 0 0 0 6.9611 -0.4772 -4.8392 H 0 0 0 0 0 0 5.2342 2.3331 -5.9156 H 0 0 0 0 0 0 3.4058 3.5321 -4.6722 H 0 0 0 0 0 0 2.2613 2.3807 -2.8396 H 0 0 0 0 0 0 1.3089 -1.4804 -0.3139 H 0 0 0 0 0 0 4.7611 -1.6564 0.9373 H 0 0 0 0 0 0 6.9524 -2.7045 1.4068 H 0 0 0 0 0 0 5.2277 -6.6081 0.8391 H 0 0 0 0 0 0 3.0227 -5.5705 0.3615 H 0 0 0 0 0 0 4.0012 -3.8647 -1.4569 H 0 0 0 0 0 0 5.1856 -4.0339 -4.0555 H 0 0 0 0 0 0 6.3845 -3.5383 -2.8518 H 0 0 0 0 0 0 5.5123 -5.0632 -2.6539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 30 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 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 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04470317 > 61.3055 > 0.000108404 > 1 > ZINC04470317-1477 $$$$ ZINC04470400 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 10.1062 -2.4359 -0.6090 C 0 0 0 0 0 0 8.7515 -1.7773 -0.5835 C 0 0 0 0 0 0 8.6094 -0.4137 -0.6644 C 0 0 0 0 0 0 6.9381 0.0563 -0.6843 S 0 0 0 0 0 0 6.3943 -1.6043 -0.5735 C 0 0 0 0 0 0 7.4810 -2.4577 -0.4903 C 0 0 0 0 0 0 7.3049 -3.9424 -0.3559 C 0 0 0 0 0 0 6.3801 -4.5626 -0.8727 O 0 0 0 0 0 0 8.1569 -4.5534 0.4576 N 0 0 0 0 0 0 5.0849 -1.9822 -0.5895 N 0 0 0 0 0 0 3.9699 -1.2467 -0.4471 C 0 0 0 0 0 0 3.9598 -0.0350 -0.2431 O 0 0 0 0 0 0 2.7918 -2.0895 -0.5863 C 0 0 0 0 0 0 1.5652 -1.8171 -0.0849 C 0 0 0 0 0 0 1.1005 -0.7161 0.7874 C 0 0 0 0 0 0 1.8708 -0.2690 1.8860 C 0 0 0 0 0 0 1.4158 0.7782 2.7101 C 0 0 0 0 0 0 0.1774 1.3913 2.4484 C 0 0 0 0 0 0 -0.6017 0.9529 1.3617 C 0 0 0 0 0 0 -0.1472 -0.0935 0.5348 C 0 0 0 0 0 0 -1.1452 -0.5933 -0.7866 Cl 0 0 0 0 0 0 9.6769 0.6283 -0.7496 C 0 0 0 0 0 0 10.8475 -1.8173 -1.1151 H 0 0 0 0 0 0 10.4758 -2.6231 0.3989 H 0 0 0 0 0 0 10.0853 -3.3841 -1.1467 H 0 0 0 0 0 0 8.8593 -4.0116 0.9325 H 0 0 0 0 0 0 8.0447 -5.5420 0.6114 H 0 0 0 0 0 0 4.9418 -2.9751 -0.7196 H 0 0 0 0 0 0 2.8860 -2.9966 -1.1657 H 0 0 0 0 0 0 0.7938 -2.5344 -0.3238 H 0 0 0 0 0 0 2.8241 -0.7271 2.1028 H 0 0 0 0 0 0 2.0222 1.1124 3.5395 H 0 0 0 0 0 0 -0.1729 2.1973 3.0765 H 0 0 0 0 0 0 -1.5524 1.4217 1.1559 H 0 0 0 0 0 0 10.1824 0.5870 -1.7145 H 0 0 0 0 0 0 9.2594 1.6293 -0.6359 H 0 0 0 0 0 0 10.4221 0.4900 0.0337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 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 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 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC04470400 > -1.09567 > 6.27712e-05 > 1 > ZINC04470400-1478 $$$$ ZINC04470464 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5152 -1.8353 0.5630 C 0 0 0 0 0 0 3.5155 -0.4865 0.1205 O 0 0 0 0 0 0 2.3062 0.1162 -0.1584 C 0 0 0 0 0 0 1.0548 -0.5449 -0.0115 C 0 0 0 0 0 0 -0.1182 0.1625 -0.3225 C 0 0 0 0 0 0 -0.0613 1.4691 -0.7645 C 0 0 0 0 0 0 1.1510 2.1563 -0.9229 C 0 0 0 0 0 0 2.3547 1.4649 -0.6124 C 0 0 0 0 0 0 3.6056 2.0355 -0.7281 O 0 0 0 0 0 0 3.7007 3.3784 -1.1778 C 0 0 0 0 0 0 -1.3646 1.9082 -1.0045 N 0 0 0 0 0 0 -2.2683 0.9495 -0.7552 C 0 0 0 0 0 0 -3.4724 1.0932 -0.9434 O 0 0 0 0 0 0 -1.5255 -0.2237 -0.2767 C 0 0 0 0 0 0 -2.0184 -1.4302 0.0851 C 0 0 0 0 0 0 -3.4162 -1.8860 0.2227 C 0 0 0 0 0 0 -4.4050 -1.0847 0.8364 C 0 0 0 0 0 0 -5.7307 -1.5414 0.9533 C 0 0 0 0 0 0 -6.0826 -2.8111 0.4616 C 0 0 0 0 0 0 -5.1062 -3.6251 -0.1418 C 0 0 0 0 0 0 -3.7778 -3.1675 -0.2577 C 0 0 0 0 0 0 -2.8415 -3.9742 -0.8394 O 0 0 0 0 0 0 -6.9237 -0.5508 1.7082 Cl 0 0 0 0 0 0 3.0795 -2.5004 -0.1838 H 0 0 0 0 0 0 4.5427 -2.1577 0.7307 H 0 0 0 0 0 0 2.9778 -1.9459 1.5058 H 0 0 0 0 0 0 0.9784 -1.5652 0.3288 H 0 0 0 0 0 0 1.1433 3.1766 -1.2724 H 0 0 0 0 0 0 3.2955 3.4918 -2.1842 H 0 0 0 0 0 0 3.1892 4.0633 -0.5003 H 0 0 0 0 0 0 4.7500 3.6715 -1.2111 H 0 0 0 0 0 0 -1.5972 2.8220 -1.3580 H 0 0 0 0 0 0 -1.2986 -2.1794 0.3770 H 0 0 0 0 0 0 -4.1532 -0.1101 1.2261 H 0 0 0 0 0 0 -7.1008 -3.1591 0.5526 H 0 0 0 0 0 0 -5.3891 -4.5998 -0.5099 H 0 0 0 0 0 0 -3.1969 -4.7725 -1.1969 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC04470464 > 23.2867 > 8.05647e-05 > 1 > ZINC04470464-1479 $$$$ ZINC04470465 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5206 -1.8339 0.5647 C 0 0 0 0 0 0 3.5195 -0.4855 0.1209 O 0 0 0 0 0 0 2.3097 0.1157 -0.1586 C 0 0 0 0 0 0 1.0589 -0.5466 -0.0117 C 0 0 0 0 0 0 -0.1146 0.1594 -0.3235 C 0 0 0 0 0 0 -0.0591 1.4658 -0.7662 C 0 0 0 0 0 0 1.1526 2.1543 -0.9246 C 0 0 0 0 0 0 2.3569 1.4642 -0.6133 C 0 0 0 0 0 0 3.6073 2.0361 -0.7290 O 0 0 0 0 0 0 3.7011 3.3790 -1.1788 C 0 0 0 0 0 0 -1.3628 1.9036 -1.0068 N 0 0 0 0 0 0 -2.2654 0.9439 -0.7572 C 0 0 0 0 0 0 -3.4698 1.0855 -0.9459 O 0 0 0 0 0 0 -1.5216 -0.2281 -0.2778 C 0 0 0 0 0 0 -2.0140 -1.4346 0.0846 C 0 0 0 0 0 0 -3.4121 -1.8897 0.2214 C 0 0 0 0 0 0 -4.4000 -1.0881 0.8360 C 0 0 0 0 0 0 -5.7260 -1.5432 0.9510 C 0 0 0 0 0 0 -6.0798 -2.8113 0.4575 C 0 0 0 0 0 0 -5.1044 -3.6260 -0.1465 C 0 0 0 0 0 0 -3.7753 -3.1701 -0.2609 C 0 0 0 0 0 0 -2.8396 -3.9769 -0.8432 O 0 0 0 0 0 0 -7.1212 -0.3834 1.8367 Br 0 0 0 0 0 0 3.0859 -2.5002 -0.1817 H 0 0 0 0 0 0 4.5484 -2.1550 0.7330 H 0 0 0 0 0 0 2.9830 -1.9442 1.5074 H 0 0 0 0 0 0 0.9836 -1.5668 0.3292 H 0 0 0 0 0 0 1.1440 3.1744 -1.2746 H 0 0 0 0 0 0 3.2961 3.4919 -2.1853 H 0 0 0 0 0 0 3.1886 4.0635 -0.5016 H 0 0 0 0 0 0 4.7501 3.6732 -1.2117 H 0 0 0 0 0 0 -1.5961 2.8170 -1.3608 H 0 0 0 0 0 0 -1.2942 -2.1836 0.3771 H 0 0 0 0 0 0 -4.1493 -0.1142 1.2280 H 0 0 0 0 0 0 -7.0991 -3.1558 0.5485 H 0 0 0 0 0 0 -5.3885 -4.5999 -0.5162 H 0 0 0 0 0 0 -3.1945 -4.7747 -1.2025 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 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 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 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC04470465 > 22.979 > 4.56298e-05 > 1 > ZINC04470465-1480 $$$$ ZINC04487034 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.5612 5.6768 -0.6683 C 0 0 0 0 0 0 -2.8177 4.9632 -1.1365 C 0 0 0 0 0 0 -3.9620 5.7254 -1.4672 C 0 0 0 0 0 0 -5.1462 5.0940 -1.8966 C 0 0 0 0 0 0 -5.1734 3.6928 -2.0038 C 0 0 0 0 0 0 -4.0472 2.9249 -1.6826 C 0 0 0 0 0 0 -2.8600 3.5483 -1.2248 C 0 0 0 0 0 0 -1.6974 2.7991 -0.9154 N 0 0 0 0 0 0 -1.5728 1.9148 0.0852 C 0 0 0 0 0 0 -2.4967 1.5533 0.8124 O 0 0 0 0 0 0 -0.2035 1.3137 0.2282 C 0 0 0 0 0 0 0.9622 2.0764 -0.0125 C 0 0 0 0 0 0 2.2356 1.4942 0.1407 C 0 0 0 0 0 0 2.3772 0.1518 0.5438 C 0 0 0 0 0 0 1.2079 -0.6052 0.8039 C 0 0 0 0 0 0 -0.0669 -0.0253 0.6507 C 0 0 0 0 0 0 3.6681 -0.3201 0.6653 O 0 0 0 0 0 0 3.9024 -1.6758 1.0327 C 0 0 0 0 0 0 3.7035 -2.5970 -0.1820 C 0 0 0 0 0 0 5.3435 -1.7435 1.5483 C 0 0 0 0 0 0 -4.1764 1.6041 -1.8567 N 0 0 0 0 0 0 -5.7643 1.4190 -2.3826 S 0 0 0 0 0 0 -6.2549 3.0296 -2.4193 N 0 0 0 0 0 0 -0.7426 5.5073 -1.3676 H 0 0 0 0 0 0 -1.7195 6.7526 -0.5894 H 0 0 0 0 0 0 -1.2618 5.3115 0.3148 H 0 0 0 0 0 0 -3.9404 6.8026 -1.3901 H 0 0 0 0 0 0 -6.0188 5.6805 -2.1458 H 0 0 0 0 0 0 -0.8575 3.0269 -1.4179 H 0 0 0 0 0 0 0.8957 3.1145 -0.3019 H 0 0 0 0 0 0 3.1212 2.0841 -0.0461 H 0 0 0 0 0 0 1.2554 -1.6342 1.1230 H 0 0 0 0 0 0 -0.9506 -0.6129 0.8585 H 0 0 0 0 0 0 3.2530 -1.9773 1.8550 H 0 0 0 0 0 0 4.3686 -2.3149 -0.9985 H 0 0 0 0 0 0 3.9129 -3.6353 0.0754 H 0 0 0 0 0 0 2.6839 -2.5538 -0.5632 H 0 0 0 0 0 0 5.4784 -1.0848 2.4066 H 0 0 0 0 0 0 5.6044 -2.7544 1.8618 H 0 0 0 0 0 0 6.0530 -1.4354 0.7799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 23 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 2 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC04487034 > 5.59999 > 5.2515e-05 > 1 > ZINC04487034-1481 $$$$ ZINC04510694 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.9519 0.4910 1.8270 C 0 0 0 0 0 0 -6.2402 1.0250 2.0340 C 0 0 0 0 0 0 -7.3539 0.4485 1.3898 C 0 0 0 0 0 0 -7.1832 -0.6624 0.5386 C 0 0 0 0 0 0 -5.8961 -1.1990 0.3287 C 0 0 0 0 0 0 -4.7861 -0.6179 0.9732 C 0 0 0 0 0 0 -3.1479 -1.2926 0.7022 S 0 0 0 0 0 0 -3.2708 -2.7066 0.3230 O 0 0 0 0 0 0 -2.2795 -0.8863 1.8160 O 0 0 0 0 0 0 -2.6088 -0.4529 -0.7013 N 0 0 1 0 0 0 -2.5957 0.9367 -0.6377 N 0 0 0 0 0 0 -1.4458 1.6335 -0.2930 C 0 0 0 0 0 0 -0.2913 1.0516 0.0944 C 0 0 0 0 0 0 0.9939 1.7917 0.4081 C 0 0 0 0 0 0 1.8999 1.9376 -0.8250 C 0 0 0 0 0 0 1.2022 2.4786 -2.0916 C 0 0 0 0 0 0 0.4478 3.8124 -1.9084 C 0 0 0 0 0 0 -1.0868 3.6856 -1.7776 C 0 0 0 0 0 0 -1.5998 3.1417 -0.4306 C 0 0 0 0 0 0 -8.9276 1.1049 1.6417 Cl 0 0 0 0 0 0 -4.0890 0.9226 2.3146 H 0 0 0 0 0 0 -6.3763 1.8746 2.6876 H 0 0 0 0 0 0 -8.0403 -1.1022 0.0494 H 0 0 0 0 0 0 -5.7519 -2.0518 -0.3193 H 0 0 0 0 0 0 -1.7104 -0.8331 -0.9958 H 0 0 0 0 0 0 -3.3992 1.4763 -0.9301 H 0 0 0 0 0 0 -0.2132 -0.0229 0.1637 H 0 0 0 0 0 0 0.7818 2.7739 0.8257 H 0 0 0 0 0 0 1.5180 1.2525 1.1978 H 0 0 0 0 0 0 2.7380 2.5869 -0.5685 H 0 0 0 0 0 0 2.3394 0.9674 -1.0603 H 0 0 0 0 0 0 1.9727 2.6203 -2.8507 H 0 0 0 0 0 0 0.5339 1.7242 -2.5085 H 0 0 0 0 0 0 0.8615 4.3818 -1.0752 H 0 0 0 0 0 0 0.6424 4.4213 -2.7924 H 0 0 0 0 0 0 -1.5071 4.6835 -1.9084 H 0 0 0 0 0 0 -1.4874 3.0919 -2.6003 H 0 0 0 0 0 0 -1.1385 3.6639 0.4069 H 0 0 0 0 0 0 -2.6593 3.3888 -0.3493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 19 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 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 M END > ZINC04510694 > 12.3485 > 8.37149e-05 > 1 > 10_R_7_11_25 > 10_R_7_11_25 > ZINC04510694-1482 $$$$ ZINC04522151 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.4254 0.1324 1.5033 C 0 0 0 0 0 0 3.2190 1.0766 1.3973 C 0 0 0 0 0 0 2.6424 1.1990 -0.0281 C 0 0 2 0 0 0 2.4773 0.1873 -0.4023 H 0 0 0 0 0 0 3.6077 1.8940 -1.0030 C 0 0 0 0 0 0 1.2905 1.9009 -0.0120 C 0 0 0 0 0 0 0.1319 1.2166 -0.4349 C 0 0 0 0 0 0 -1.1198 1.8609 -0.4236 C 0 0 0 0 0 0 -1.2294 3.2014 0.0056 C 0 0 0 0 0 0 -0.0735 3.8805 0.4425 C 0 0 0 0 0 0 1.1785 3.2366 0.4297 C 0 0 0 0 0 0 -2.4088 3.8476 0.0198 N 0 0 0 0 0 0 -3.7916 3.6356 -0.9874 S 0 0 0 0 0 0 -4.3319 2.3078 -0.6627 O 0 0 0 0 0 0 -4.5855 4.8556 -0.7924 O 0 0 0 0 0 0 -3.1266 3.6232 -2.6457 C 0 0 0 0 0 0 -2.9646 2.4159 -3.3447 C 0 0 0 0 0 0 -2.4299 2.4645 -4.6470 C 0 0 0 0 0 0 -2.0856 3.7146 -5.1941 C 0 0 0 0 0 0 -2.2490 4.8729 -4.5236 N 0 0 0 0 0 0 -2.7651 4.8254 -3.2752 C 0 0 0 0 0 0 -1.4271 3.7716 -6.7855 Cl 0 0 0 0 0 0 4.1843 -0.8624 1.1276 H 0 0 0 0 0 0 5.2816 0.5067 0.9425 H 0 0 0 0 0 0 4.7398 0.0250 2.5417 H 0 0 0 0 0 0 3.4857 2.0600 1.7859 H 0 0 0 0 0 0 2.4382 0.6948 2.0571 H 0 0 0 0 0 0 3.8486 2.9067 -0.6797 H 0 0 0 0 0 0 4.5444 1.3461 -1.1003 H 0 0 0 0 0 0 3.1697 1.9606 -1.9994 H 0 0 0 0 0 0 0.1939 0.1899 -0.7653 H 0 0 0 0 0 0 -1.9917 1.3047 -0.7334 H 0 0 0 0 0 0 -0.1306 4.9044 0.7825 H 0 0 0 0 0 0 2.0548 3.7741 0.7611 H 0 0 0 0 0 0 -2.4521 4.6915 0.5676 H 0 0 0 0 0 0 -3.2401 1.4739 -2.8938 H 0 0 0 0 0 0 -2.2847 1.5609 -5.2203 H 0 0 0 0 0 0 -2.8796 5.7712 -2.7665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC04522151 > 3_S_6_2_5_4 > -43.2479 > 7.78919e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC04522151-1483 $$$$ ZINC04522158 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.5499 4.7560 -1.2688 C 0 0 0 0 0 0 3.4430 3.7514 -0.9171 C 0 0 0 0 0 0 2.5223 4.2104 0.2331 C 0 0 2 0 0 0 2.2212 5.2309 0.0030 H 0 0 0 0 0 0 3.2522 4.2733 1.5867 C 0 0 0 0 0 0 1.2770 3.3224 0.3287 C 0 0 0 0 0 0 1.4456 1.9501 0.6243 C 0 0 0 0 0 0 0.3359 1.0945 0.7480 C 0 0 0 0 0 0 -0.9625 1.6027 0.5739 C 0 0 0 0 0 0 -1.1470 2.9646 0.2774 C 0 0 0 0 0 0 -0.0391 3.8319 0.1566 C 0 0 0 0 0 0 -0.2509 5.1299 -0.1208 N 0 0 0 0 0 0 -1.3222 6.2187 0.6692 S 0 0 0 0 0 0 -0.7399 7.5461 0.4288 O 0 0 0 0 0 0 -2.6729 5.8724 0.2066 O 0 0 0 0 0 0 -1.1384 5.8067 2.3969 C 0 0 0 0 0 0 -0.0597 6.3184 3.1350 C 0 0 0 0 0 0 0.0565 5.9521 4.4900 C 0 0 0 0 0 0 -0.9120 5.0963 5.0473 C 0 0 0 0 0 0 -1.9504 4.6110 4.3377 N 0 0 0 0 0 0 -2.0611 4.9622 3.0368 C 0 0 0 0 0 0 -0.7665 4.6465 6.7044 Cl 0 0 0 0 0 0 4.1363 5.7343 -1.5156 H 0 0 0 0 0 0 5.2547 4.8848 -0.4477 H 0 0 0 0 0 0 5.1195 4.4130 -2.1330 H 0 0 0 0 0 0 3.8870 2.7818 -0.6887 H 0 0 0 0 0 0 2.8357 3.5990 -1.8110 H 0 0 0 0 0 0 2.5757 4.6008 2.3767 H 0 0 0 0 0 0 3.6520 3.3018 1.8775 H 0 0 0 0 0 0 4.0835 4.9773 1.5631 H 0 0 0 0 0 0 2.4362 1.5431 0.7640 H 0 0 0 0 0 0 0.4811 0.0479 0.9756 H 0 0 0 0 0 0 -1.8179 0.9488 0.6632 H 0 0 0 0 0 0 -2.1521 3.3350 0.1326 H 0 0 0 0 0 0 0.5035 5.6098 -0.5821 H 0 0 0 0 0 0 0.6650 6.9710 2.6707 H 0 0 0 0 0 0 0.8715 6.3189 5.0961 H 0 0 0 0 0 0 -2.9010 4.5479 2.4990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 M END > ZINC04522158 > 3_S_6_2_5_4 > -39.3414 > 8.50184e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC04522158-1484 $$$$ ZINC04594689 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0383 0.3364 -0.1675 C 0 0 0 0 0 0 -0.6276 1.1553 0.9533 C 0 0 0 0 0 0 -0.6622 2.7099 0.7930 C 0 0 2 0 0 0 -1.5960 3.0679 0.3571 H 0 0 0 0 0 0 0.5901 3.3772 0.1808 C 0 0 0 0 0 0 1.8235 2.8438 0.9044 C 0 0 0 0 0 0 1.6522 1.9238 1.8789 C 0 0 0 0 0 0 0.2186 1.4948 2.2199 C 0 0 1 0 0 0 0.1254 0.7877 3.0458 H 0 0 0 0 0 0 -0.6780 2.7435 2.3352 C 0 0 0 0 0 0 2.7676 1.3540 2.6051 C 0 0 0 0 0 0 4.0055 1.6358 2.4002 N 0 0 0 0 0 0 4.9161 0.9944 3.1839 N 0 0 0 0 0 0 6.2597 1.1497 3.1279 C 0 0 0 0 0 0 7.2394 0.2604 4.1302 S 0 0 0 0 0 0 6.6290 2.0457 2.1752 N 0 0 0 0 0 0 7.9327 2.4891 1.8263 C 0 0 0 0 0 0 8.2815 2.5751 0.4662 C 0 0 0 0 0 0 9.5516 3.0634 0.1193 C 0 0 0 0 0 0 10.4215 3.4605 1.1487 C 0 0 0 0 0 0 10.0917 3.4075 2.4519 N 0 0 0 0 0 0 8.8768 2.9267 2.7830 C 0 0 0 0 0 0 -1.9763 0.4410 1.1839 C 0 0 0 0 0 0 0.1962 -0.6990 0.1354 H 0 0 0 0 0 0 1.0112 0.7198 -0.4682 H 0 0 0 0 0 0 -0.5762 0.3225 -1.0682 H 0 0 0 0 0 0 0.5490 4.4610 0.2929 H 0 0 0 0 0 0 0.6693 3.1647 -0.8856 H 0 0 0 0 0 0 2.7942 3.2106 0.6018 H 0 0 0 0 0 0 -1.6514 2.5835 2.7981 H 0 0 0 0 0 0 -0.1957 3.6170 2.7767 H 0 0 0 0 0 0 2.4641 0.6356 3.3686 H 0 0 0 0 0 0 4.5534 0.3405 3.8646 H 0 0 0 0 0 0 5.8685 2.3715 1.5962 H 0 0 0 0 0 0 7.5889 2.2678 -0.3037 H 0 0 0 0 0 0 9.8574 3.1334 -0.9136 H 0 0 0 0 0 0 11.4050 3.8426 0.9178 H 0 0 0 0 0 0 8.6463 2.9268 3.8380 H 0 0 0 0 0 0 -1.8311 -0.6074 1.4466 H 0 0 0 0 0 0 -2.5784 0.8716 1.9813 H 0 0 0 0 0 0 -2.5951 0.4657 0.2863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04594689 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > -6.08092 > 9.45941e-05 > 1 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > ZINC04594689-1485 $$$$ ZINC04622544 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1569 -2.1554 -1.9578 C 0 0 0 0 0 0 -0.5679 -1.0077 -1.0343 C 0 0 0 0 0 0 0.4054 0.0197 -1.1492 O 0 0 0 0 0 0 0.1650 1.2320 -0.5363 C 0 0 0 0 0 0 -0.8464 1.4161 0.4408 C 0 0 0 0 0 0 -1.0214 2.6639 1.0682 C 0 0 0 0 0 0 -0.1896 3.7457 0.7320 C 0 0 0 0 0 0 0.8176 3.5773 -0.2352 C 0 0 0 0 0 0 0.9988 2.3286 -0.8726 C 0 0 0 0 0 0 2.0782 2.1861 -1.9047 C 0 0 0 0 0 0 1.7923 1.9493 -3.0773 O 0 0 0 0 0 0 3.3067 2.3604 -1.3823 N 0 0 0 0 0 0 4.5511 2.3199 -1.9293 C 0 0 0 0 0 0 5.0029 2.0303 -3.5172 S 0 0 0 0 0 0 5.5521 2.5346 -0.9130 C 0 0 0 0 0 0 5.7688 1.9523 0.3170 C 0 0 0 0 0 0 6.8349 2.5284 0.9958 N 0 0 0 0 0 0 7.2655 3.4317 0.1622 C 0 0 0 0 0 0 6.5501 3.5135 -1.0221 N 0 0 0 0 0 0 6.9528 4.4659 -1.9204 C 0 0 0 0 0 0 8.0281 5.2191 -1.5313 C 0 0 0 0 0 0 8.5177 4.6648 0.0540 S 0 0 0 0 0 0 5.0171 0.8249 0.9607 C 0 0 0 0 0 0 -0.8760 -2.9732 -1.9111 H 0 0 0 0 0 0 -0.0984 -1.8180 -2.9931 H 0 0 0 0 0 0 0.8206 -2.5498 -1.6801 H 0 0 0 0 0 0 -0.6236 -1.3663 -0.0056 H 0 0 0 0 0 0 -1.5530 -0.6379 -1.3242 H 0 0 0 0 0 0 -1.4997 0.6091 0.7351 H 0 0 0 0 0 0 -1.7977 2.7899 1.8092 H 0 0 0 0 0 0 -0.3306 4.7052 1.2097 H 0 0 0 0 0 0 1.4381 4.4214 -0.5018 H 0 0 0 0 0 0 3.2918 2.5341 -0.3927 H 0 0 0 0 0 0 6.4339 4.5590 -2.8647 H 0 0 0 0 0 0 8.5542 6.0162 -2.0394 H 0 0 0 0 0 0 4.6749 0.0976 0.2236 H 0 0 0 0 0 0 5.6453 0.2867 1.6719 H 0 0 0 0 0 0 4.1461 1.1870 1.5066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 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 33 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 23 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04622544 > 29.635 > 8.88716e-05 > 1 > ZINC04622544-1486 $$$$ ZINC04627831 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.5080 1.9284 0.0163 C 0 0 0 0 0 0 -1.1000 2.3355 0.0091 N 0 0 0 0 0 0 -0.0999 1.3455 -0.0806 C 0 0 0 0 0 0 1.1870 1.7487 -0.0848 C 0 0 0 0 0 0 1.6236 3.1040 -0.0053 C 0 0 0 0 0 0 3.2704 3.4341 -0.0252 S 0 0 0 0 0 0 0.5803 4.0068 0.0804 N 0 0 0 0 0 0 -0.7616 3.6614 0.0888 C 0 0 0 0 0 0 -1.6504 4.5134 0.1649 O 0 0 0 0 0 0 0.9182 5.4488 0.1688 C 0 0 0 0 0 0 1.9405 0.5892 -0.1802 N 0 0 0 0 0 0 2.9496 0.5327 -0.2061 H 0 0 0 0 0 0 1.0803 -0.4399 -0.2255 C 0 0 0 0 0 0 -0.1961 -0.0437 -0.1717 N 0 0 0 0 0 0 1.6429 -2.0938 -0.3533 S 0 0 0 0 0 0 0.0638 -2.9427 -0.0522 C 0 0 0 0 0 0 0.2818 -4.4414 -0.0447 C 0 0 0 0 0 0 0.6093 -5.1272 -1.2300 C 0 0 0 0 0 0 0.8134 -6.5160 -1.1700 C 0 0 0 0 0 0 0.6801 -7.1625 0.0701 C 0 0 0 0 0 0 0.3515 -6.3914 1.1981 C 0 0 0 0 0 0 0.1543 -5.0598 1.1468 N 0 0 0 0 0 0 -2.9959 2.2638 0.9326 H 0 0 0 0 0 0 -3.0366 2.3735 -0.8278 H 0 0 0 0 0 0 -2.6347 0.8478 -0.0477 H 0 0 0 0 0 0 1.4786 5.7688 -0.7110 H 0 0 0 0 0 0 0.0645 6.1241 0.2381 H 0 0 0 0 0 0 1.5265 5.6496 1.0522 H 0 0 0 0 0 0 -0.3541 -2.6156 0.9011 H 0 0 0 0 0 0 -0.6542 -2.6834 -0.8306 H 0 0 0 0 0 0 0.7119 -4.5942 -2.1640 H 0 0 0 0 0 0 1.0694 -7.0745 -2.0584 H 0 0 0 0 0 0 0.8292 -8.2279 0.1598 H 0 0 0 0 0 0 0.2428 -6.8561 2.1669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 M END > ZINC04627831 > -55.7733 > 7.17615e-05 > 1 > ZINC04627831-1487 $$$$ ZINC04628067 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.7941 -2.3222 0.1581 C 0 0 0 0 0 0 1.3167 -2.0594 -0.1423 C 0 0 0 0 0 0 1.0714 -0.6671 -0.0690 O 0 0 0 0 0 0 -0.1715 -0.1951 -0.2983 C 0 0 0 0 0 0 -1.1156 -0.9382 -0.5767 O 0 0 0 0 0 0 -0.2454 1.2667 -0.1880 C 0 0 0 0 0 0 -1.3728 2.0457 0.0143 C 0 0 0 0 0 0 -0.9246 3.3735 -0.0398 N 0 0 0 0 0 0 0.3996 3.3522 -0.2416 C 0 0 0 0 0 0 0.8619 2.1166 -0.3399 N 0 0 0 0 0 0 1.4495 4.8226 -0.3597 S 0 0 0 0 0 0 -1.6022 4.5974 0.1064 C 0 0 0 0 0 0 -1.9064 5.0798 1.3944 C 0 0 0 0 0 0 -2.6107 6.2915 1.5457 C 0 0 0 0 0 0 -3.0139 7.0183 0.4068 C 0 0 0 0 0 0 -2.7143 6.5329 -0.8825 C 0 0 0 0 0 0 -2.0098 5.3212 -1.0320 C 0 0 0 0 0 0 -2.7765 1.6950 0.2727 C 0 0 0 0 0 0 -3.1268 0.6766 0.8624 O 0 0 0 0 0 0 -3.6330 2.6259 -0.1914 O 0 0 0 0 0 0 -5.0257 2.4306 -0.0285 C 0 0 0 0 0 0 -5.7610 3.6761 -0.5317 C 0 0 0 0 0 0 3.0166 -3.3878 0.1087 H 0 0 0 0 0 0 3.4342 -1.8103 -0.5607 H 0 0 0 0 0 0 3.0577 -1.9685 1.1549 H 0 0 0 0 0 0 0.6856 -2.5849 0.5760 H 0 0 0 0 0 0 1.0620 -2.4284 -1.1368 H 0 0 0 0 0 0 2.5841 4.1370 -0.5363 H 0 0 0 0 0 0 -1.5975 4.5116 2.2588 H 0 0 0 0 0 0 -2.8410 6.6602 2.5348 H 0 0 0 0 0 0 -3.5543 7.9485 0.5223 H 0 0 0 0 0 0 -3.0246 7.0862 -1.7571 H 0 0 0 0 0 0 -1.7815 4.9350 -2.0138 H 0 0 0 0 0 0 -5.3421 1.5483 -0.5869 H 0 0 0 0 0 0 -5.2589 2.2561 1.0231 H 0 0 0 0 0 0 -5.4608 4.5621 0.0281 H 0 0 0 0 0 0 -5.5499 3.8551 -1.5862 H 0 0 0 0 0 0 -6.8391 3.5591 -0.4217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 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 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04628067 > -1.74561 > 0.000103515 > 1 > ZINC04628067-1488 $$$$ ZINC04632868 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.7567 -3.3345 -0.0011 C 0 0 0 0 0 0 -0.0355 -2.0212 0.0008 C 0 0 0 0 0 0 1.3235 -1.8049 -0.0137 C 0 0 0 0 0 0 1.4374 -0.4140 -0.0039 N 0 0 0 0 0 0 0.1516 0.0937 0.0155 C 0 0 0 0 0 0 -0.7670 -0.8308 0.0190 N 0 0 0 0 0 0 0.2293 1.8480 0.0285 S 0 0 0 0 0 0 1.9993 1.7270 0.0064 C 0 0 0 0 0 0 2.4690 0.4796 -0.0091 N 0 0 0 0 0 0 2.9040 2.9377 0.0053 C 0 0 0 0 0 0 2.4867 -2.7279 -0.0349 C 0 0 0 0 0 0 2.3107 -3.9460 -0.0425 O 0 0 0 0 0 0 3.7055 -2.1683 -0.0449 N 0 0 0 0 0 0 4.8702 -2.8591 -0.0643 N 0 0 0 0 0 0 5.9583 -2.1761 -0.0718 C 0 0 0 0 0 0 7.2830 -2.8168 -0.0928 C 0 0 0 0 0 0 7.4265 -4.2248 -0.1057 C 0 0 0 0 0 0 8.7077 -4.8114 -0.1257 C 0 0 0 0 0 0 9.8553 -3.9977 -0.1329 C 0 0 0 0 0 0 9.7223 -2.5970 -0.1201 C 0 0 0 0 0 0 8.4416 -2.0085 -0.1001 C 0 0 0 0 0 0 11.0856 -4.5600 -0.1520 F 0 0 0 0 0 0 -0.5060 -3.9173 -0.8875 H 0 0 0 0 0 0 -0.4850 -3.9313 0.8697 H 0 0 0 0 0 0 -1.8385 -3.2013 0.0129 H 0 0 0 0 0 0 2.3173 3.8565 0.0145 H 0 0 0 0 0 0 3.5469 2.9310 0.8856 H 0 0 0 0 0 0 3.5330 2.9399 -0.8849 H 0 0 0 0 0 0 3.7684 -1.1600 -0.0376 H 0 0 0 0 0 0 5.9209 -1.0854 -0.0627 H 0 0 0 0 0 0 6.5545 -4.8644 -0.1005 H 0 0 0 0 0 0 8.8125 -5.8862 -0.1356 H 0 0 0 0 0 0 10.6071 -1.9779 -0.1257 H 0 0 0 0 0 0 8.3577 -0.9315 -0.0905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04632868 > 15.047 > 7.99023e-05 > 1 > ZINC04632868-1489 $$$$ ZINC04632882 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -0.0590 1.5601 -0.0552 C 0 0 0 0 0 0 0.0078 0.1383 -0.0114 O 0 0 0 0 0 0 0.6431 -0.5134 -1.0500 C 0 0 0 0 0 0 0.7077 -1.9174 -1.0484 C 0 0 0 0 0 0 1.3856 -2.4810 -2.1418 C 0 0 0 0 0 0 1.9194 -1.7421 -3.1274 N 0 0 0 0 0 0 1.7803 -0.4352 -3.0152 C 0 0 0 0 0 0 1.1857 0.2276 -2.0336 N 0 0 0 0 0 0 2.5041 0.5242 -4.3305 S 0 0 0 0 0 0 2.0209 2.2166 -3.8854 C 0 0 0 0 0 0 1.6400 -4.2131 -2.3298 S 0 0 0 0 0 0 1.2645 -4.8234 -0.7281 C 0 0 0 0 0 0 1.6264 -6.0524 -0.3510 N 0 0 0 0 0 0 1.1637 -6.1117 0.9448 C 0 0 0 0 0 0 1.2422 -7.1555 1.8905 C 0 0 0 0 0 0 0.6963 -6.9953 3.1817 C 0 0 0 0 0 0 0.0635 -5.7876 3.5428 C 0 0 0 0 0 0 -0.0252 -4.7312 2.6142 C 0 0 0 0 0 0 0.5256 -4.8975 1.3265 C 0 0 0 0 0 0 0.6141 -4.0826 0.1995 N 0 0 0 0 0 0 0.0789 -2.7405 0.0662 C 0 0 2 0 0 0 0.2710 -2.2269 1.0101 H 0 0 0 0 0 0 -1.3201 -2.8743 -0.0884 O 0 0 0 0 0 0 0.9370 2.0055 -0.0481 H 0 0 0 0 0 0 -0.5961 1.9057 -0.9398 H 0 0 0 0 0 0 -0.5927 1.9262 0.8214 H 0 0 0 0 0 0 0.9353 2.3011 -3.8356 H 0 0 0 0 0 0 2.4375 2.4892 -2.9156 H 0 0 0 0 0 0 2.3898 2.9201 -4.6308 H 0 0 0 0 0 0 1.7250 -8.0790 1.6088 H 0 0 0 0 0 0 0.7607 -7.8047 3.8965 H 0 0 0 0 0 0 -0.3572 -5.6772 4.5339 H 0 0 0 0 0 0 -0.5178 -3.8111 2.8863 H 0 0 0 0 0 0 -1.7638 -2.2772 0.4980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 M END > ZINC04632882 > 21_R_23_20_4_22 > -89.2092 > 9.86966e-05 > 1 > 21_R_23_20_4_22 > 21_R_23_20_4_22 > ZINC04632882-1490 $$$$ ZINC04633721 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 0.1251 0.4393 -0.9761 C 0 0 0 0 0 0 -0.7419 0.2680 0.1826 N 0 0 0 0 0 0 -0.7247 1.3995 1.1024 C 0 0 0 0 0 0 -1.8472 -0.5033 0.0825 C 0 0 0 0 0 0 -1.7753 -1.9124 0.0547 C 0 0 0 0 0 0 -3.0179 -2.5544 -0.0932 C 0 0 0 0 0 0 -4.1831 -1.8924 -0.1777 N 0 0 0 0 0 0 -4.1033 -0.5748 -0.1155 C 0 0 0 0 0 0 -3.0091 0.1561 -0.0002 N 0 0 0 0 0 0 -5.6254 0.3465 -0.2206 S 0 0 0 0 0 0 -6.8678 -0.9758 -0.3028 C 0 0 0 0 0 0 -3.1992 -4.3029 -0.2123 S 0 0 0 0 0 0 -1.5571 -4.8286 -0.5333 C 0 0 0 0 0 0 -1.2968 -6.0455 -1.0181 N 0 0 0 0 0 0 0.0766 -6.0312 -1.1253 C 0 0 0 0 0 0 0.9626 -7.0291 -1.5831 C 0 0 0 0 0 0 2.3537 -6.7944 -1.6105 C 0 0 0 0 0 0 2.8764 -5.5578 -1.1782 C 0 0 0 0 0 0 2.0095 -4.5461 -0.7189 C 0 0 0 0 0 0 0.6200 -4.7861 -0.6988 C 0 0 0 0 0 0 -0.4874 -4.0286 -0.3235 N 0 0 0 0 0 0 -0.4669 -2.6822 0.2164 C 0 0 2 0 0 0 0.3194 -2.1521 -0.3196 H 0 0 0 0 0 0 -0.0644 -2.7953 1.5671 O 0 0 0 0 0 0 1.1711 0.3130 -0.6959 H 0 0 0 0 0 0 -0.1089 -0.2813 -1.7612 H 0 0 0 0 0 0 0.0020 1.4366 -1.4011 H 0 0 0 0 0 0 -1.2665 2.2452 0.6759 H 0 0 0 0 0 0 -1.2079 1.1349 2.0442 H 0 0 0 0 0 0 0.2952 1.7162 1.3217 H 0 0 0 0 0 0 -6.8098 -1.6082 0.5833 H 0 0 0 0 0 0 -7.8683 -0.5492 -0.3593 H 0 0 0 0 0 0 -6.7058 -1.5972 -1.1838 H 0 0 0 0 0 0 0.5587 -7.9757 -1.9088 H 0 0 0 0 0 0 3.0226 -7.5694 -1.9601 H 0 0 0 0 0 0 3.9456 -5.3909 -1.1954 H 0 0 0 0 0 0 2.4078 -3.6044 -0.3748 H 0 0 0 0 0 0 0.4460 -2.0325 1.8034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC04633721 > 22_R_24_21_5_23 > -88.0183 > 7.96857e-05 > 1 > 22_R_24_21_5_23 > 22_R_24_21_5_23 > ZINC04633721-1491 $$$$ ZINC04641840 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.3963 0.3611 -0.5943 C 0 0 0 0 0 0 0.4569 1.8221 -0.2055 C 0 0 0 0 0 0 0.4320 2.2145 1.1375 C 0 0 0 0 0 0 0.4876 3.5832 1.4334 C 0 0 0 0 0 0 0.5723 4.5282 0.3826 C 0 0 0 0 0 0 0.6066 4.0329 -0.9558 C 0 0 0 0 0 0 0.5424 2.7010 -1.2134 N 0 0 0 0 0 0 0.7062 4.9816 -2.0923 N 0 3 0 0 0 0 1.3605 6.0138 -1.9557 O 0 0 0 0 0 0 0.1449 4.6814 -3.1431 O 0 5 0 0 0 0 0.6009 5.8934 0.6095 O 0 0 0 0 0 0 0.6514 6.3724 1.9549 C 0 0 0 0 0 0 0.7482 7.9020 1.9702 C 0 0 0 0 0 0 0.7503 8.4842 3.0527 O 0 0 0 0 0 0 0.8421 8.5061 0.7721 N 0 0 0 0 0 0 0.9427 9.8904 0.4530 C 0 0 0 0 0 0 0.5633 10.9148 1.3561 C 0 0 0 0 0 0 0.6650 12.2695 0.9883 C 0 0 0 0 0 0 1.1376 12.6191 -0.2877 C 0 0 0 0 0 0 1.5048 11.6118 -1.1976 C 0 0 0 0 0 0 1.4078 10.2505 -0.8375 C 0 0 0 0 0 0 1.8087 9.1938 -1.8524 C 0 0 0 0 0 0 1.2606 14.2788 -0.7399 Cl 0 0 0 0 0 0 -0.2096 -0.2042 0.1137 H 0 0 0 0 0 0 -0.0422 0.2396 -1.5856 H 0 0 0 0 0 0 1.3993 -0.0650 -0.6095 H 0 0 0 0 0 0 0.3657 1.4835 1.9308 H 0 0 0 0 0 0 0.4564 3.8794 2.4707 H 0 0 0 0 0 0 -0.2472 6.0813 2.5010 H 0 0 0 0 0 0 1.5212 5.9704 2.4768 H 0 0 0 0 0 0 0.8967 7.8594 -0.0030 H 0 0 0 0 0 0 0.1812 10.6891 2.3399 H 0 0 0 0 0 0 0.3762 13.0414 1.6861 H 0 0 0 0 0 0 1.8609 11.8949 -2.1772 H 0 0 0 0 0 0 0.9316 8.6371 -2.1828 H 0 0 0 0 0 0 2.2706 9.6403 -2.7332 H 0 0 0 0 0 0 2.5276 8.4952 -1.4229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC04641840 > 17.78 > 0.000118356 > 1 > ZINC04641840-1492 $$$$ ZINC04641841 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.8909 3.4203 -1.8767 C 0 0 0 0 0 0 0.8705 3.0854 -0.8028 C 0 0 0 0 0 0 -0.0974 2.0938 -1.0703 C 0 0 0 0 0 0 -1.0624 1.7607 -0.1027 C 0 0 0 0 0 0 -1.0685 2.4221 1.1367 C 0 0 0 0 0 0 -0.1073 3.4122 1.4114 C 0 0 0 0 0 0 0.8794 3.7495 0.4506 C 0 0 0 0 0 0 1.8627 4.7577 0.6728 N 0 0 0 0 0 0 2.2957 5.2982 1.8256 C 0 0 0 0 0 0 1.9023 4.9734 2.9436 O 0 0 0 0 0 0 3.3743 6.3805 1.7072 C 0 0 0 0 0 0 3.6528 6.6523 0.3321 O 0 0 0 0 0 0 4.6480 7.5603 0.0144 C 0 0 0 0 0 0 5.3336 8.3135 0.9976 C 0 0 0 0 0 0 6.3113 9.2399 0.6102 C 0 0 0 0 0 0 6.5771 9.3957 -0.7549 C 0 0 0 0 0 0 5.9428 8.6882 -1.6998 N 0 0 0 0 0 0 4.9970 7.7774 -1.3527 C 0 0 0 0 0 0 4.3154 7.0053 -2.4209 N 0 3 0 0 0 0 3.9789 5.8435 -2.1993 O 0 0 0 0 0 0 4.1355 7.5569 -3.5039 O 0 5 0 0 0 0 7.6175 10.3807 -1.2412 C 0 0 0 0 0 0 -2.0053 2.1091 2.0626 F 0 0 0 0 0 0 1.7173 4.4257 -2.2608 H 0 0 0 0 0 0 2.9051 3.3657 -1.4796 H 0 0 0 0 0 0 1.8294 2.7280 -2.7166 H 0 0 0 0 0 0 -0.1076 1.5821 -2.0217 H 0 0 0 0 0 0 -1.8033 1.0025 -0.3082 H 0 0 0 0 0 0 -0.1590 3.9040 2.3702 H 0 0 0 0 0 0 2.3543 5.0972 -0.1427 H 0 0 0 0 0 0 3.0145 7.2784 2.2117 H 0 0 0 0 0 0 4.2697 6.0276 2.2213 H 0 0 0 0 0 0 5.1254 8.2067 2.0511 H 0 0 0 0 0 0 6.8405 9.8218 1.3513 H 0 0 0 0 0 0 7.6616 11.2526 -0.5885 H 0 0 0 0 0 0 8.6006 9.9104 -1.2577 H 0 0 0 0 0 0 7.3861 10.7258 -2.2497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04641841 > 20.6757 > 0.000147171 > 1 > ZINC04641841-1493 $$$$