ZINC00682679 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.5123 2.2660 -0.2065 C 0 0 0 0 0 0 -6.5585 2.1384 1.3334 C 0 0 0 0 0 0 -5.9298 0.8014 1.7798 C 0 0 0 0 0 0 -4.4037 0.7633 1.6923 C 0 0 0 0 0 0 -3.6327 1.8916 1.6949 C 0 0 0 0 0 0 -2.1054 1.9383 1.5321 C 0 0 2 0 0 0 -1.9636 2.6874 0.7551 H 0 0 0 0 0 0 -1.5654 0.7256 0.9326 N 0 0 0 0 0 0 -1.5338 -0.4027 1.6483 C 0 0 0 0 0 0 -0.2938 -0.9433 2.0378 C 0 0 0 0 0 0 -0.2465 -2.1576 2.7476 C 0 0 0 0 0 0 -1.4414 -2.8340 3.0586 C 0 0 0 0 0 0 -2.6817 -2.2872 2.6738 C 0 0 0 0 0 0 -2.7416 -1.0561 1.9872 C 0 0 0 0 0 0 -3.9582 -0.5626 1.6616 N 0 0 0 0 0 0 -1.3105 2.4203 2.7595 C 0 0 0 0 0 0 -1.6403 2.0020 4.0784 C 0 0 0 0 0 0 -0.8757 2.4824 5.1674 C 0 0 0 0 0 0 0.2094 3.3488 4.9611 C 0 0 0 0 0 0 0.5595 3.7554 3.6544 C 0 0 0 0 0 0 -0.2022 3.2863 2.5628 C 0 0 0 0 0 0 0.3549 3.8789 0.7049 Br 0 0 0 0 0 0 1.6184 4.5939 3.3735 O 0 0 0 0 0 0 2.3779 5.1141 4.4535 C 0 0 0 0 0 0 -2.7069 1.1498 4.2676 O 0 0 0 0 0 0 -2.7194 0.3382 5.4319 C 0 0 0 0 0 0 -4.2875 3.2300 1.7790 C 0 0 0 0 0 0 -3.6814 4.2976 1.6808 O 0 0 0 0 0 0 -5.7972 3.2911 2.0168 C 0 0 0 0 0 0 -8.0335 2.1821 1.7752 C 0 0 0 0 0 0 -7.0918 1.4771 -0.6875 H 0 0 0 0 0 0 -6.9252 3.2199 -0.5375 H 0 0 0 0 0 0 -5.4977 2.1992 -0.6006 H 0 0 0 0 0 0 -6.3673 -0.0230 1.2137 H 0 0 0 0 0 0 -6.1827 0.6192 2.8260 H 0 0 0 0 0 0 -2.1092 0.5470 0.1014 H 0 0 0 0 0 0 0.6213 -0.4282 1.7835 H 0 0 0 0 0 0 0.7068 -2.5714 3.0424 H 0 0 0 0 0 0 -1.4069 -3.7708 3.5956 H 0 0 0 0 0 0 -3.5885 -2.8131 2.9317 H 0 0 0 0 0 0 -4.6921 -1.2507 1.7138 H 0 0 0 0 0 0 -1.1107 2.2036 6.1827 H 0 0 0 0 0 0 0.7596 3.6858 5.8252 H 0 0 0 0 0 0 3.1572 5.7673 4.0612 H 0 0 0 0 0 0 1.7589 5.7080 5.1273 H 0 0 0 0 0 0 2.8679 4.3184 5.0162 H 0 0 0 0 0 0 -1.7612 -0.1611 5.5839 H 0 0 0 0 0 0 -2.9728 0.9188 6.3193 H 0 0 0 0 0 0 -3.4784 -0.4354 5.3169 H 0 0 0 0 0 0 -6.1698 4.2548 1.6690 H 0 0 0 0 0 0 -5.9572 3.2627 3.0946 H 0 0 0 0 0 0 -8.1311 2.1010 2.8586 H 0 0 0 0 0 0 -8.5104 3.1164 1.4757 H 0 0 0 0 0 0 -8.6072 1.3661 1.3340 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 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 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 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00682679 > 6_S_8_16_5_7 > 67.4572 > 8.75149e-05 > 1 > 6_S_8_16_5_7 $$$$ ZINC00682680 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7431 8.8853 -3.2755 C 0 0 0 0 0 0 1.9018 7.7291 -3.8632 C 0 0 0 0 0 0 0.6491 7.4828 -2.9958 C 0 0 0 0 0 0 0.9310 6.7766 -1.6692 C 0 0 0 0 0 0 2.0437 6.0118 -1.4585 C 0 0 0 0 0 0 2.4345 5.3373 -0.1342 C 0 0 1 0 0 0 3.4723 5.6381 -0.0018 H 0 0 0 0 0 0 1.7642 5.9261 1.0172 N 0 0 0 0 0 0 0.4584 5.7070 1.1996 C 0 0 0 0 0 0 0.0307 4.9327 2.2947 C 0 0 0 0 0 0 -1.3438 4.7380 2.5255 C 0 0 0 0 0 0 -2.2889 5.3269 1.6643 C 0 0 0 0 0 0 -1.8582 6.0956 0.5648 C 0 0 0 0 0 0 -0.4822 6.2730 0.3078 C 0 0 0 0 0 0 -0.1211 6.9997 -0.7744 N 0 0 0 0 0 0 2.4179 3.7977 -0.1305 C 0 0 0 0 0 0 1.3780 3.0572 -0.7581 C 0 0 0 0 0 0 1.4196 1.6435 -0.7255 C 0 0 0 0 0 0 2.4602 0.9668 -0.0698 C 0 0 0 0 0 0 3.4878 1.6910 0.5745 C 0 0 0 0 0 0 3.4578 3.1016 0.5409 C 0 0 0 0 0 0 4.9421 4.0958 1.5011 Br 0 0 0 0 0 0 4.5346 1.0960 1.2478 O 0 0 0 0 0 0 4.6137 -0.3209 1.2644 C 0 0 0 0 0 0 0.3611 3.7334 -1.3970 O 0 0 0 0 0 0 -0.8893 3.0788 -1.5476 C 0 0 0 0 0 0 3.0439 5.8504 -2.5542 C 0 0 0 0 0 0 4.1219 5.2702 -2.4191 O 0 0 0 0 0 0 2.7143 6.4214 -3.9343 C 0 0 0 0 0 0 1.4676 8.1261 -5.2868 C 0 0 0 0 0 0 3.6491 9.0525 -3.8595 H 0 0 0 0 0 0 2.1828 9.8209 -3.2707 H 0 0 0 0 0 0 3.0523 8.6956 -2.2472 H 0 0 0 0 0 0 0.1235 8.4242 -2.8253 H 0 0 0 0 0 0 -0.0448 6.8426 -3.5439 H 0 0 0 0 0 0 1.9023 6.9238 0.9533 H 0 0 0 0 0 0 0.7596 4.4955 2.9617 H 0 0 0 0 0 0 -1.6688 4.1458 3.3686 H 0 0 0 0 0 0 -3.3447 5.1861 1.8449 H 0 0 0 0 0 0 -2.5965 6.5292 -0.0925 H 0 0 0 0 0 0 -0.8721 7.5597 -1.1446 H 0 0 0 0 0 0 0.6599 1.0498 -1.2093 H 0 0 0 0 0 0 2.4447 -0.1115 -0.0742 H 0 0 0 0 0 0 5.5025 -0.6233 1.8182 H 0 0 0 0 0 0 3.7497 -0.7628 1.7622 H 0 0 0 0 0 0 4.7001 -0.7277 0.2560 H 0 0 0 0 0 0 -0.8493 2.3182 -2.3277 H 0 0 0 0 0 0 -1.2204 2.6251 -0.6121 H 0 0 0 0 0 0 -1.6404 3.8120 -1.8410 H 0 0 0 0 0 0 3.6439 6.5780 -4.4819 H 0 0 0 0 0 0 2.1552 5.6585 -4.4760 H 0 0 0 0 0 0 0.8715 7.3435 -5.7581 H 0 0 0 0 0 0 0.8662 9.0360 -5.2820 H 0 0 0 0 0 0 2.3303 8.3077 -5.9292 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 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 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 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00682680 > 6_R_8_16_5_7 > 67.4572 > 3.90722e-05 > 1 > 6_R_8_16_5_7 $$$$ ZINC01202615 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.1277 -3.8281 1.1802 C 0 0 0 0 0 0 4.8315 -3.5970 2.6797 C 0 0 0 0 0 0 3.3138 -3.4384 2.9082 C 0 0 0 0 0 0 2.7462 -2.1005 2.4331 C 0 0 0 0 0 0 3.5113 -0.9811 2.2989 C 0 0 0 0 0 0 3.0291 0.3769 1.7820 C 0 0 1 0 0 0 3.8432 0.7029 1.1359 H 0 0 0 0 0 0 1.9091 0.2975 0.8563 N 0 0 0 0 0 0 0.6770 -0.0787 1.2230 C 0 0 0 0 0 0 -0.3956 0.7711 0.8813 C 0 0 0 0 0 0 -1.7159 0.4316 1.2268 C 0 0 0 0 0 0 -1.9711 -0.7709 1.9081 C 0 0 0 0 0 0 -0.9051 -1.6280 2.2394 C 0 0 0 0 0 0 0.4275 -1.2948 1.9126 C 0 0 0 0 0 0 1.3693 -2.2107 2.2343 N 0 0 0 0 0 0 2.8543 1.4906 2.8322 C 0 0 0 0 0 0 2.3788 1.2401 4.1508 C 0 0 0 0 0 0 2.2625 2.3210 5.0612 C 0 0 0 0 0 0 2.5873 3.6378 4.6926 C 0 0 0 0 0 0 3.0319 3.8802 3.3753 C 0 0 0 0 0 0 3.1590 2.8237 2.4570 C 0 0 0 0 0 0 3.7518 3.2894 0.5772 Br 0 0 0 0 0 0 2.4381 4.6130 5.6554 O 0 0 0 0 0 0 2.8013 5.9450 5.3214 C 0 0 0 0 0 0 2.0495 -0.0492 4.5117 O 0 0 0 0 0 0 1.2601 -0.2568 5.6726 C 0 0 0 0 0 0 4.9679 -1.0398 2.6197 C 0 0 0 0 0 0 5.7430 -0.0936 2.4664 O 0 0 0 0 0 0 5.5393 -2.3329 3.2047 C 0 0 0 0 0 0 5.3420 -4.8196 3.4654 C 0 0 0 0 0 0 6.1994 -3.9115 0.9954 H 0 0 0 0 0 0 4.6631 -4.7474 0.8216 H 0 0 0 0 0 0 4.7530 -3.0189 0.5522 H 0 0 0 0 0 0 3.1029 -3.5021 3.9774 H 0 0 0 0 0 0 2.7790 -4.2680 2.4420 H 0 0 0 0 0 0 1.9342 1.0360 0.1706 H 0 0 0 0 0 0 -0.2133 1.6975 0.3571 H 0 0 0 0 0 0 -2.5299 1.0924 0.9661 H 0 0 0 0 0 0 -2.9838 -1.0394 2.1719 H 0 0 0 0 0 0 -1.1234 -2.5507 2.7554 H 0 0 0 0 0 0 0.9834 -3.1111 2.4625 H 0 0 0 0 0 0 1.9247 2.1656 6.0738 H 0 0 0 0 0 0 3.2809 4.8726 3.0343 H 0 0 0 0 0 0 2.6506 6.5873 6.1890 H 0 0 0 0 0 0 3.8531 6.0133 5.0398 H 0 0 0 0 0 0 2.1836 6.3353 4.5115 H 0 0 0 0 0 0 0.9505 -1.3011 5.7083 H 0 0 0 0 0 0 1.8267 -0.0502 6.5811 H 0 0 0 0 0 0 0.3564 0.3542 5.6586 H 0 0 0 0 0 0 6.6070 -2.3753 2.9888 H 0 0 0 0 0 0 5.4402 -2.2686 4.2882 H 0 0 0 0 0 0 5.1630 -4.7122 4.5360 H 0 0 0 0 0 0 4.8476 -5.7365 3.1423 H 0 0 0 0 0 0 6.4150 -4.9605 3.3280 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 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 15 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 6 8 1 0 0 0 6 16 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01202615 > 6_R_8_16_5_7 > 65.9748 > 8.56689e-05 > 1 > 6_R_8_16_5_7 $$$$