ZINC01060776 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 0.3695 1.5907 -8.0516 C 0 0 0 0 0 0 -0.0036 2.2646 -6.7471 C 0 0 0 0 0 0 0.3475 1.6694 -5.5179 C 0 0 0 0 0 0 0.0035 2.2956 -4.3048 C 0 0 0 0 0 0 -0.6935 3.5236 -4.3175 C 0 0 0 0 0 0 -1.0457 4.1236 -5.5469 C 0 0 0 0 0 0 -0.6986 3.4923 -6.7567 C 0 0 0 0 0 0 -1.9879 5.7807 -5.5931 Br 0 0 0 0 0 0 -1.0369 4.1510 -3.0951 N 0 0 0 0 0 0 -2.1774 3.9247 -2.4353 C 0 0 0 0 0 0 -3.0752 3.1488 -2.7637 O 0 0 0 0 0 0 -2.2496 4.7755 -1.1750 C 0 0 1 0 0 0 -3.0972 5.4567 -1.2548 H 0 0 0 0 0 0 -2.3312 3.9502 0.1240 C 0 0 1 0 0 0 -1.1326 3.0068 0.2381 C 0 0 0 0 0 0 -1.2428 1.6116 0.2880 C 0 0 0 0 0 0 0.0080 0.9509 0.3401 C 0 0 0 0 0 0 1.2460 1.6481 0.3399 C 0 0 0 0 0 0 1.3352 3.0613 0.2881 C 0 0 0 0 0 0 0.0906 3.7129 0.2402 C 0 0 0 0 0 0 -0.1309 5.2491 0.1422 C 0 0 1 0 0 0 -0.9184 5.5447 -1.1812 C 0 0 1 0 0 0 -1.1075 6.6142 -1.2761 H 0 0 0 0 0 0 -0.2677 5.0553 -2.4769 C 0 0 0 0 0 0 0.8041 5.4975 -2.8924 O 0 0 0 0 0 0 -1.0852 5.6787 1.2964 C 0 0 0 0 0 0 -2.2891 4.9348 1.2880 C 0 0 0 0 0 0 -3.3336 5.1013 2.2058 C 0 0 0 0 0 0 -3.0802 6.1082 3.1678 C 0 0 0 0 0 0 -1.8816 6.8708 3.1842 C 0 0 0 0 0 0 -0.8368 6.6872 2.2445 C 0 0 0 0 0 0 1.2116 6.0574 0.1389 C 0 0 0 0 0 0 1.9817 5.9266 1.3239 O 0 0 0 0 0 0 1.3629 1.9089 -8.3689 H 0 0 0 0 0 0 0.3750 0.5058 -7.9414 H 0 0 0 0 0 0 -0.3405 1.8438 -8.8396 H 0 0 0 0 0 0 0.8820 0.7301 -5.4992 H 0 0 0 0 0 0 0.2757 1.8308 -3.3673 H 0 0 0 0 0 0 -0.9707 3.9588 -7.6919 H 0 0 0 0 0 0 -3.2596 3.3770 0.1546 H 0 0 0 0 0 0 -2.1878 1.0874 0.2789 H 0 0 0 0 0 0 0.0213 -0.1286 0.3827 H 0 0 0 0 0 0 2.1615 1.0763 0.3857 H 0 0 0 0 0 0 2.2851 3.5745 0.2927 H 0 0 0 0 0 0 -4.2456 4.5225 2.1836 H 0 0 0 0 0 0 -3.8295 6.3052 3.9208 H 0 0 0 0 0 0 -1.7572 7.6213 3.9512 H 0 0 0 0 0 0 0.0692 7.2728 2.2810 H 0 0 0 0 0 0 1.8575 5.7470 -0.6811 H 0 0 0 0 0 0 1.0077 7.1174 -0.0188 H 0 0 0 0 0 0 2.7939 6.3987 1.2182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 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 38 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 39 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 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC01060776 > 12_S_10_22_14_13 > 14_ANR_12_15_27_40 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 > 51.0604 > 6.09758e-05 > 1 > 12_S_10_22_14_13 > 14_ANR_12_15_27_40 > 21_ANR_20_22_26_32 > 22_S_24_21_12_23 $$$$ ZINC01186887 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0250 6.8450 3.6752 C 0 0 0 0 0 0 1.7453 5.7866 2.8630 C 0 0 0 0 0 0 1.0054 4.9005 2.0522 C 0 0 0 0 0 0 1.6532 3.9088 1.2814 C 0 0 0 0 0 0 3.0619 3.8173 1.3355 C 0 0 0 0 0 0 3.8049 4.6979 2.1447 C 0 0 0 0 0 0 3.1523 5.6821 2.9089 C 0 0 0 0 0 0 4.1888 6.8577 3.9933 Br 0 0 0 0 0 0 0.8781 2.9950 0.4461 C 0 0 0 0 0 0 1.2179 2.1429 -0.5673 C 0 0 0 0 0 0 0.0128 1.5122 -0.9863 C 0 0 0 0 0 0 -0.9829 2.0194 -0.1990 C 0 0 0 0 0 0 -0.4609 2.9138 0.6838 O 0 0 0 0 0 0 -2.3917 1.7692 -0.1553 C 0 0 0 0 0 0 -3.4670 2.5492 0.1288 C 0 0 0 0 0 0 -3.3947 4.0051 0.3313 C 0 0 0 0 0 0 -2.3950 4.7022 0.1791 O 0 0 0 0 0 0 -4.5269 4.6140 0.6933 N 0 0 0 0 0 0 -5.7361 4.0612 0.8295 C 0 0 0 0 0 0 -6.6780 4.7775 1.1619 O 0 0 0 0 0 0 -5.8490 2.7291 0.5840 N 0 0 0 0 0 0 -4.8042 1.9332 0.2145 C 0 0 0 0 0 0 -4.9776 0.7295 -0.0110 O 0 0 0 0 0 0 -7.2118 2.1519 0.5419 C 0 0 0 0 0 0 -7.7802 2.0843 -0.8453 C 0 0 0 0 0 0 -8.8425 1.4146 -1.3851 C 0 0 0 0 0 0 -8.8821 1.7642 -2.7634 C 0 0 0 0 0 0 -7.8420 2.6260 -2.9642 C 0 0 0 0 0 0 -7.1606 2.8329 -1.8052 O 0 0 0 0 0 0 1.3660 7.8392 3.3857 H 0 0 0 0 0 0 -0.0536 6.7997 3.5247 H 0 0 0 0 0 0 1.2264 6.7075 4.7377 H 0 0 0 0 0 0 -0.0719 4.9904 2.0137 H 0 0 0 0 0 0 3.5868 3.0684 0.7605 H 0 0 0 0 0 0 4.8813 4.6215 2.1827 H 0 0 0 0 0 0 2.2127 2.0003 -0.9600 H 0 0 0 0 0 0 -0.1098 0.7803 -1.7714 H 0 0 0 0 0 0 -2.5940 0.7178 -0.3046 H 0 0 0 0 0 0 -4.4717 5.6077 0.8495 H 0 0 0 0 0 0 -7.2073 1.1497 0.9740 H 0 0 0 0 0 0 -7.9083 2.6973 1.1807 H 0 0 0 0 0 0 -9.5097 0.7526 -0.8524 H 0 0 0 0 0 0 -9.5841 1.4291 -3.5131 H 0 0 0 0 0 0 -7.4648 3.1594 -3.8250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 38 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 39 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 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 M END > ZINC01186887 > -49.5202 > 8.65736e-05 > 1 $$$$ ZINC02980712 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2329 -4.4314 -7.8934 C 0 0 0 0 0 0 -0.7270 -3.1047 -7.8933 O 0 0 0 0 0 0 -0.8117 -2.3767 -6.7271 C 0 0 0 0 0 0 -0.2954 -1.0663 -6.7563 C 0 0 0 0 0 0 -0.3365 -0.2470 -5.6126 C 0 0 0 0 0 0 -0.9015 -0.7341 -4.4136 C 0 0 0 0 0 0 -1.4230 -2.0462 -4.3752 C 0 0 0 0 0 0 -1.3782 -2.8620 -5.5222 C 0 0 0 0 0 0 -0.9457 0.0927 -3.2502 N 0 0 0 0 0 0 -1.9325 1.0310 -3.1578 C 0 0 0 0 0 0 -2.7734 1.1539 -4.0564 O 0 0 0 0 0 0 -1.9688 1.8694 -1.9462 C 0 0 0 0 0 0 -2.9548 2.7896 -1.7950 C 0 0 0 0 0 0 -3.2933 3.6574 -0.7061 C 0 0 0 0 0 0 -3.3414 5.0224 -0.6490 C 0 0 0 0 0 0 -3.7575 5.3917 0.6594 C 0 0 0 0 0 0 -3.9817 4.2406 1.3594 C 0 0 0 0 0 0 -3.7228 3.1668 0.5256 N 0 0 0 0 0 0 -3.8826 1.8142 0.8992 C 0 0 0 0 0 0 -4.7655 0.9778 0.1835 C 0 0 0 0 0 0 -4.9043 -0.3760 0.5479 C 0 0 0 0 0 0 -4.1657 -0.8936 1.6294 C 0 0 0 0 0 0 -3.2912 -0.0582 2.3507 C 0 0 0 0 0 0 -3.1520 1.2961 1.9885 C 0 0 0 0 0 0 -4.3444 -2.7242 2.1107 Br 0 0 0 0 0 0 -0.9019 1.6583 -0.9552 C 0 0 0 0 0 0 -0.7510 2.2998 0.0827 O 0 0 0 0 0 0 -0.0274 0.6841 -1.2193 N 0 0 0 0 0 0 0.0051 -0.1043 -2.2981 C 0 0 0 0 0 0 0.8838 -0.9600 -2.3796 O 0 0 0 0 0 0 -1.0902 -4.8706 -8.8806 H 0 0 0 0 0 0 -0.7051 -5.0593 -7.1742 H 0 0 0 0 0 0 -2.3016 -4.4505 -7.6756 H 0 0 0 0 0 0 0.1369 -0.6870 -7.6705 H 0 0 0 0 0 0 0.0642 0.7546 -5.6640 H 0 0 0 0 0 0 -1.8565 -2.4356 -3.4659 H 0 0 0 0 0 0 -1.7852 -3.8585 -5.4506 H 0 0 0 0 0 0 -3.6779 2.8641 -2.5949 H 0 0 0 0 0 0 -3.0886 5.6900 -1.4602 H 0 0 0 0 0 0 -3.8857 6.3933 1.0444 H 0 0 0 0 0 0 -4.3163 4.0844 2.3750 H 0 0 0 0 0 0 -5.3341 1.3749 -0.6451 H 0 0 0 0 0 0 -5.5774 -1.0193 0.0003 H 0 0 0 0 0 0 -2.7244 -0.4587 3.1783 H 0 0 0 0 0 0 -2.4680 1.9349 2.5293 H 0 0 0 0 0 0 0.6959 0.5326 -0.5347 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 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 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 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 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 M END > ZINC02980712 > -2.93138 > 7.79012e-05 > 1 $$$$