ZINC00673942 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -7.0965 -1.2765 5.2359 C 0 0 0 0 0 0 -7.2005 -2.2208 4.0562 C 0 0 0 0 0 0 -7.7254 -1.7690 2.8298 C 0 0 0 0 0 0 -7.8162 -2.6487 1.7356 C 0 0 0 0 0 0 -7.3787 -3.9849 1.8539 C 0 0 0 0 0 0 -6.8585 -4.4432 3.0876 C 0 0 0 0 0 0 -6.7695 -3.5564 4.1813 C 0 0 0 0 0 0 -6.3757 -5.8747 3.2495 C 0 0 0 0 0 0 -7.4551 -4.8221 0.8056 N 0 0 0 0 0 0 -6.9732 -4.5244 -0.8185 S 0 0 0 0 0 0 -7.9638 -3.5936 -1.3790 O 0 0 0 0 0 0 -6.7563 -5.8597 -1.3927 O 0 0 0 0 0 0 -5.3952 -3.6978 -0.6274 C 0 0 0 0 0 0 -4.2390 -4.4605 -0.3819 C 0 0 0 0 0 0 -3.0009 -3.8142 -0.1968 C 0 0 0 0 0 0 -2.9182 -2.3997 -0.2480 C 0 0 0 0 0 0 -4.0851 -1.6483 -0.5126 C 0 0 0 0 0 0 -5.3236 -2.2942 -0.6974 C 0 0 0 0 0 0 -1.7044 -1.6808 -0.0809 N 0 0 0 0 0 0 -0.5714 -2.0613 0.5355 C 0 0 0 0 0 0 -0.3939 -3.1511 1.0744 O 0 0 0 0 0 0 0.5083 -1.0196 0.5180 C 0 0 0 0 0 0 0.9132 -0.4686 -0.7210 C 0 0 0 0 0 0 1.9391 0.4943 -0.7785 C 0 0 0 0 0 0 2.5727 0.9147 0.4047 C 0 0 0 0 0 0 2.1776 0.3722 1.6418 C 0 0 0 0 0 0 1.1513 -0.5915 1.7088 C 0 0 0 0 0 0 0.6431 -1.2293 3.4339 Br 0 0 0 0 0 0 -7.8189 -0.4640 5.1537 H 0 0 0 0 0 0 -7.2892 -1.8030 6.1712 H 0 0 0 0 0 0 -6.0968 -0.8441 5.2845 H 0 0 0 0 0 0 -8.0652 -0.7493 2.7220 H 0 0 0 0 0 0 -8.2354 -2.2897 0.8067 H 0 0 0 0 0 0 -6.3656 -3.8998 5.1229 H 0 0 0 0 0 0 -5.5938 -6.0976 2.5227 H 0 0 0 0 0 0 -5.9639 -6.0459 4.2444 H 0 0 0 0 0 0 -7.1998 -6.5733 3.1034 H 0 0 0 0 0 0 -7.3840 -5.7983 1.0352 H 0 0 0 0 0 0 -4.3092 -5.5374 -0.3360 H 0 0 0 0 0 0 -2.1282 -4.4257 -0.0195 H 0 0 0 0 0 0 -4.0470 -0.5697 -0.5632 H 0 0 0 0 0 0 -6.2216 -1.7233 -0.8845 H 0 0 0 0 0 0 -1.7058 -0.7240 -0.3948 H 0 0 0 0 0 0 0.4503 -0.7997 -1.6401 H 0 0 0 0 0 0 2.2468 0.9037 -1.7307 H 0 0 0 0 0 0 3.3626 1.6511 0.3654 H 0 0 0 0 0 0 2.6607 0.6981 2.5515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 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 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC00673942 > -3.27552 > 7.04905e-05 > 1 $$$$ ZINC03853193 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9235 9.2558 -0.7027 C 0 0 0 0 0 0 1.5293 9.4982 -0.5882 O 0 0 0 0 0 0 0.6853 8.4304 -0.3549 C 0 0 0 0 0 0 1.1391 7.0882 -0.2830 C 0 0 0 0 0 0 0.2531 6.0265 -0.0089 C 0 0 0 0 0 0 -1.1117 6.3131 0.1924 C 0 0 0 0 0 0 -1.5810 7.6357 0.1220 C 0 0 0 0 0 0 -0.6962 8.6961 -0.1635 C 0 0 0 0 0 0 -1.2224 9.9664 -0.2136 O 0 0 0 0 0 0 -0.9073 10.7343 -1.3663 C 0 0 0 0 0 0 -2.0666 11.5711 -1.7091 C 0 0 0 0 0 0 -3.0424 12.2533 -1.9801 C 0 0 0 0 0 0 -3.6197 8.0076 0.4183 I 0 0 0 0 0 0 0.7930 4.6565 0.0547 C 0 0 0 0 0 0 0.5046 3.6530 0.9156 C 0 0 0 0 0 0 -0.3333 3.6616 2.1017 C 0 0 0 0 0 0 -0.9642 4.5776 2.6200 O 0 0 0 0 0 0 -0.2768 2.4291 2.5888 N 0 0 0 0 0 0 0.5688 1.6114 1.8480 N 0 0 0 0 0 0 1.0669 2.3180 0.8170 C 0 0 0 0 0 0 1.8412 1.9018 -0.0453 O 0 0 0 0 0 0 0.7831 0.2476 2.2035 C 0 0 0 0 0 0 2.0125 -0.4005 1.9361 C 0 0 0 0 0 0 2.2114 -1.7417 2.3167 C 0 0 0 0 0 0 1.1866 -2.4493 2.9718 C 0 0 0 0 0 0 -0.0387 -1.8139 3.2462 C 0 0 0 0 0 0 -0.2392 -0.4723 2.8668 C 0 0 0 0 0 0 3.4407 10.2037 -0.8504 H 0 0 0 0 0 0 3.3256 8.7997 0.2030 H 0 0 0 0 0 0 3.1489 8.6215 -1.5609 H 0 0 0 0 0 0 2.1807 6.8461 -0.4258 H 0 0 0 0 0 0 -1.8173 5.5220 0.3959 H 0 0 0 0 0 0 -0.0592 11.3903 -1.1695 H 0 0 0 0 0 0 -0.6739 10.1114 -2.2318 H 0 0 0 0 0 0 -3.9017 12.8433 -2.2055 H 0 0 0 0 0 0 1.4690 4.4146 -0.7542 H 0 0 0 0 0 0 -0.6463 2.0457 3.4434 H 0 0 0 0 0 0 2.8182 0.1223 1.4405 H 0 0 0 0 0 0 3.1533 -2.2271 2.1046 H 0 0 0 0 0 0 1.3401 -3.4793 3.2614 H 0 0 0 0 0 0 -0.8274 -2.3586 3.7451 H 0 0 0 0 0 0 -1.1942 -0.0140 3.0768 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 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 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 3 0 0 0 12 35 1 0 0 0 14 15 2 0 0 0 14 36 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 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 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 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03853193 > 28.0063 > 0.00010408 > 1 $$$$ ZINC04622510 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.2910 7.6704 3.6638 C 0 0 0 0 0 0 -1.8210 7.6013 2.3281 O 0 0 0 0 0 0 -0.9754 6.4859 2.1073 C 0 0 0 0 0 0 -0.5446 6.4886 0.6360 C 0 0 0 0 0 0 0.4099 5.4275 0.3361 N 0 0 0 0 0 0 0.1442 4.0864 0.0693 C 0 0 0 0 0 0 -1.1271 3.3653 0.0243 C 0 0 0 0 0 0 -2.2110 3.8976 0.2470 O 0 0 0 0 0 0 -0.9913 2.0615 -0.2779 N 0 0 0 0 0 0 -1.8357 1.5165 -0.3161 H 0 0 0 0 0 0 0.1635 1.3911 -0.5338 C 0 0 0 0 0 0 0.1125 0.1839 -0.7619 O 0 0 0 0 0 0 1.3403 2.0970 -0.4970 N 0 0 0 0 0 0 1.3282 3.4820 -0.1776 C 0 0 0 0 0 0 2.3690 4.3962 -0.0849 N 0 0 0 0 0 0 1.7601 5.5420 0.2445 C 0 0 0 0 0 0 2.5044 6.7755 0.4504 C 0 0 0 0 0 0 2.7591 7.6151 -0.6543 C 0 0 0 0 0 0 3.4744 8.8165 -0.4825 C 0 0 0 0 0 0 3.9417 9.1787 0.7956 C 0 0 0 0 0 0 3.6974 8.3374 1.8987 C 0 0 0 0 0 0 2.9828 7.1347 1.7314 C 0 0 0 0 0 0 2.6802 6.0218 3.2496 Br 0 0 0 0 0 0 2.6118 1.4732 -0.8845 C 0 0 0 0 0 0 2.6751 1.1088 -2.3598 C 0 0 0 0 0 0 2.6479 -0.2402 -2.7709 C 0 0 0 0 0 0 2.6967 -0.5622 -4.1412 C 0 0 0 0 0 0 2.7739 0.4625 -5.1043 C 0 0 0 0 0 0 2.8001 1.8104 -4.6969 C 0 0 0 0 0 0 2.7495 2.1328 -3.3268 C 0 0 0 0 0 0 -1.4646 7.7627 4.3699 H 0 0 0 0 0 0 -2.9326 8.5437 3.7819 H 0 0 0 0 0 0 -2.8761 6.7869 3.9230 H 0 0 0 0 0 0 -1.4978 5.5592 2.3494 H 0 0 0 0 0 0 -0.1047 6.5535 2.7589 H 0 0 0 0 0 0 -0.1012 7.4522 0.3846 H 0 0 0 0 0 0 -1.4139 6.3812 -0.0131 H 0 0 0 0 0 0 2.4059 7.3321 -1.6355 H 0 0 0 0 0 0 3.6675 9.4576 -1.3312 H 0 0 0 0 0 0 4.4926 10.0988 0.9298 H 0 0 0 0 0 0 4.0609 8.6110 2.8784 H 0 0 0 0 0 0 3.4576 2.1213 -0.6533 H 0 0 0 0 0 0 2.7623 0.5775 -0.2798 H 0 0 0 0 0 0 2.5759 -1.0310 -2.0378 H 0 0 0 0 0 0 2.6712 -1.5964 -4.4523 H 0 0 0 0 0 0 2.8115 0.2142 -6.1550 H 0 0 0 0 0 0 2.8599 2.5970 -5.4348 H 0 0 0 0 0 0 2.7720 3.1678 -3.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 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 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 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 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04622510 > -9.58727 > 7.77675e-05 > 1 $$$$