ZINC00629489 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.6729 4.0326 -0.0421 C 0 0 0 0 0 0 -1.3522 3.3994 0.0126 N 0 0 0 0 0 0 -0.1963 4.2128 -0.0559 C 0 0 0 0 0 0 1.0162 3.6134 0.0005 C 0 0 0 0 0 0 1.1791 2.1651 0.1030 C 0 0 0 0 0 0 2.3056 1.6590 0.1231 O 0 0 0 0 0 0 0.0081 1.4676 0.1687 N 0 0 0 0 0 0 -1.2482 2.0367 0.1259 C 0 0 0 0 0 0 -2.2639 1.3382 0.1908 O 0 0 0 0 0 0 0.0692 -0.0028 0.2839 C 0 0 0 0 0 0 1.9836 4.6152 -0.0906 N 0 0 0 0 0 0 1.2484 5.7372 -0.2116 C 0 0 0 0 0 0 -0.0755 5.5935 -0.1847 N 0 0 0 0 0 0 2.0403 7.4583 -0.3963 Br 0 0 0 0 0 0 3.4377 4.5053 -0.0811 C 0 0 0 0 0 0 4.0317 4.3383 -1.4943 C 0 0 1 0 0 0 3.8517 5.2535 -2.0616 H 0 0 0 0 0 0 5.5439 4.0580 -1.4451 C 0 0 0 0 0 0 6.1113 4.3841 -2.7050 O 0 0 0 0 0 0 7.4643 4.1963 -2.8842 C 0 0 0 0 0 0 8.3462 3.7232 -1.8803 C 0 0 0 0 0 0 9.7189 3.5636 -2.1536 C 0 0 0 0 0 0 10.2297 3.8734 -3.4293 C 0 0 0 0 0 0 11.6032 3.7150 -3.7071 C 0 0 0 0 0 0 12.1051 4.0270 -4.9859 C 0 0 0 0 0 0 11.2362 4.4976 -5.9895 C 0 0 0 0 0 0 9.8635 4.6574 -5.7166 C 0 0 0 0 0 0 9.3560 4.3465 -4.4379 C 0 0 0 0 0 0 7.9836 4.5040 -4.1576 C 0 0 0 0 0 0 3.3782 3.2664 -2.1520 O 0 0 0 0 0 0 -3.2352 3.6660 -0.9020 H 0 0 0 0 0 0 -3.2447 3.8018 0.8578 H 0 0 0 0 0 0 -2.6176 5.1181 -0.1257 H 0 0 0 0 0 0 -0.4585 -0.3365 1.1789 H 0 0 0 0 0 0 -0.4128 -0.4683 -0.5774 H 0 0 0 0 0 0 1.0775 -0.4146 0.3431 H 0 0 0 0 0 0 3.8523 5.3971 0.3905 H 0 0 0 0 0 0 3.7285 3.6772 0.5646 H 0 0 0 0 0 0 6.0044 4.6947 -0.6877 H 0 0 0 0 0 0 5.7375 3.0190 -1.1726 H 0 0 0 0 0 0 7.9976 3.4747 -0.8904 H 0 0 0 0 0 0 10.3779 3.2017 -1.3781 H 0 0 0 0 0 0 12.2767 3.3544 -2.9435 H 0 0 0 0 0 0 13.1576 3.9049 -5.1969 H 0 0 0 0 0 0 11.6221 4.7363 -6.9700 H 0 0 0 0 0 0 9.2034 5.0185 -6.4919 H 0 0 0 0 0 0 7.3130 4.8636 -4.9242 H 0 0 0 0 0 0 3.5349 2.4653 -1.6677 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 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 34 1 0 0 0 10 35 1 0 0 0 10 36 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 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 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 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 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 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00629489 > 16_S_30_18_15_17 > 5.3841 > 0.000107468 > 1 > 16_S_30_18_15_17 $$$$ ZINC00629489 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.5589 3.6725 -0.4030 C 0 0 0 0 0 0 -1.1851 3.2031 -0.1801 N 0 0 0 0 0 0 -0.1232 4.1273 -0.0572 C 0 0 0 0 0 0 1.1396 3.7087 0.1628 C 0 0 0 0 0 0 1.4353 2.2474 0.2653 C 0 0 0 0 0 0 2.5795 1.8633 0.5051 O 0 0 0 0 0 0 0.3556 1.4292 0.0956 N 0 0 0 0 0 0 -0.9340 1.8578 -0.1222 C 0 0 0 0 0 0 -1.8609 1.0618 -0.2601 O 0 0 0 0 0 0 0.5649 -0.0315 0.1620 C 0 0 0 0 0 0 1.9624 4.8101 0.1786 N 0 0 0 0 0 0 1.1762 5.8800 -0.0232 C 0 0 0 0 0 0 1.7609 7.6840 -0.1520 Br 0 0 0 0 0 0 3.4331 4.8793 0.2502 C 0 0 0 0 0 0 4.0705 4.9078 -1.1572 C 0 0 1 0 0 0 4.0686 5.9331 -1.5328 H 0 0 0 0 0 0 5.5059 4.3664 -1.1710 C 0 0 0 0 0 0 6.0415 4.6644 -2.4516 O 0 0 0 0 0 0 7.3356 4.2775 -2.7243 C 0 0 0 0 0 0 8.1684 3.5785 -1.8147 C 0 0 0 0 0 0 9.4809 3.2205 -2.1796 C 0 0 0 0 0 0 9.9798 3.5543 -3.4538 C 0 0 0 0 0 0 11.2933 3.1975 -3.8224 C 0 0 0 0 0 0 11.7845 3.5357 -5.0985 C 0 0 0 0 0 0 10.9649 4.2309 -6.0087 C 0 0 0 0 0 0 9.6521 4.5893 -5.6451 C 0 0 0 0 0 0 9.1553 4.2528 -4.3685 C 0 0 0 0 0 0 7.8427 4.6080 -3.9973 C 0 0 0 0 0 0 3.3004 4.1090 -2.0415 O 0 0 0 0 0 0 -2.9158 3.3544 -1.3849 H 0 0 0 0 0 0 -3.2370 3.2507 0.3425 H 0 0 0 0 0 0 -2.6599 4.7557 -0.3499 H 0 0 0 0 0 0 0.0226 -0.4555 1.0090 H 0 0 0 0 0 0 0.1923 -0.5159 -0.7428 H 0 0 0 0 0 0 1.6065 -0.3402 0.2670 H 0 0 0 0 0 0 3.7271 5.7583 0.8267 H 0 0 0 0 0 0 3.7899 4.0198 0.8175 H 0 0 0 0 0 0 6.0974 4.8661 -0.4016 H 0 0 0 0 0 0 5.5174 3.2932 -0.9699 H 0 0 0 0 0 0 7.8299 3.3015 -0.8286 H 0 0 0 0 0 0 10.1044 2.6878 -1.4763 H 0 0 0 0 0 0 11.9303 2.6646 -3.1314 H 0 0 0 0 0 0 12.7915 3.2619 -5.3792 H 0 0 0 0 0 0 11.3443 4.4897 -6.9869 H 0 0 0 0 0 0 9.0322 5.1229 -6.3508 H 0 0 0 0 0 0 7.2147 5.1419 -4.6950 H 0 0 0 0 0 0 3.8439 3.9758 -2.8126 H 0 0 0 0 0 0 -0.1013 5.4948 -0.1631 N 0 3 0 0 0 0 -0.8721 6.1227 -0.3515 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 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 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 28 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 27 2 0 0 0 22 23 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 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00629489 > 15_S_29_17_14_16 > 11.7759 > 7.31081e-05 > 1 > 15_S_29_17_14_16 $$$$ ZINC00629490 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.2264 5.2738 6.9943 C 0 0 0 0 0 0 -1.2068 4.7746 6.0672 N 0 0 0 0 0 0 -1.5362 4.6228 4.6993 C 0 0 0 0 0 0 -0.5829 4.1637 3.8555 C 0 0 0 0 0 0 0.7632 3.8137 4.2976 C 0 0 0 0 0 0 1.5984 3.3979 3.4915 O 0 0 0 0 0 0 0.9841 3.9895 5.6328 N 0 0 0 0 0 0 0.0449 4.4574 6.5289 C 0 0 0 0 0 0 0.3203 4.5917 7.7246 O 0 0 0 0 0 0 2.3168 3.6611 6.1758 C 0 0 0 0 0 0 -1.1454 4.0994 2.5810 N 0 0 0 0 0 0 -2.4086 4.5278 2.7826 C 0 0 0 0 0 0 -2.7281 4.8778 4.0290 N 0 0 0 0 0 0 -3.6844 4.6953 1.3784 Br 0 0 0 0 0 0 -0.5391 3.6640 1.3288 C 0 0 0 0 0 0 -0.5047 2.1298 1.1997 C 0 0 2 0 0 0 0.1388 1.7120 1.9757 H 0 0 0 0 0 0 -0.0035 1.6706 -0.1751 C 0 0 0 0 0 0 0.2321 0.2714 -0.0966 O 0 0 0 0 0 0 0.7037 -0.3760 -1.2176 C 0 0 0 0 0 0 0.9504 0.2576 -2.4613 C 0 0 0 0 0 0 1.4327 -0.4845 -3.5572 C 0 0 0 0 0 0 1.6752 -1.8660 -3.4276 C 0 0 0 0 0 0 2.1580 -2.6125 -4.5223 C 0 0 0 0 0 0 2.3978 -3.9937 -4.3838 C 0 0 0 0 0 0 2.1558 -4.6319 -3.1517 C 0 0 0 0 0 0 1.6734 -3.8903 -2.0555 C 0 0 0 0 0 0 1.4316 -2.5071 -2.1891 C 0 0 0 0 0 0 0.9487 -1.7586 -1.0965 C 0 0 0 0 0 0 -1.8136 1.6252 1.3688 O 0 0 0 0 0 0 -2.4256 4.5372 7.7738 H 0 0 0 0 0 0 -1.8873 6.1917 7.4764 H 0 0 0 0 0 0 -3.1736 5.4934 6.5014 H 0 0 0 0 0 0 2.7662 4.5430 6.6352 H 0 0 0 0 0 0 2.2328 2.8928 6.9462 H 0 0 0 0 0 0 3.0311 3.2909 5.4391 H 0 0 0 0 0 0 0.4672 4.0777 1.2594 H 0 0 0 0 0 0 -1.0961 4.0967 0.4976 H 0 0 0 0 0 0 0.9317 2.1810 -0.4121 H 0 0 0 0 0 0 -0.7308 1.9123 -0.9526 H 0 0 0 0 0 0 0.7779 1.3128 -2.6050 H 0 0 0 0 0 0 1.6152 0.0131 -4.4983 H 0 0 0 0 0 0 2.3463 -2.1313 -5.4709 H 0 0 0 0 0 0 2.7676 -4.5639 -5.2237 H 0 0 0 0 0 0 2.3401 -5.6913 -3.0469 H 0 0 0 0 0 0 1.4905 -4.3878 -1.1142 H 0 0 0 0 0 0 0.7627 -2.2452 -0.1505 H 0 0 0 0 0 0 -1.7877 0.7018 1.1519 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 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 34 1 0 0 0 10 35 1 0 0 0 10 36 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 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 30 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 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 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 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC00629490 > 16_R_30_18_15_17 > 2.72648 > 5.96841e-05 > 1 > 16_R_30_18_15_17 $$$$ ZINC00629490 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.5116 5.0390 6.8895 C 0 0 0 0 0 0 -1.3656 4.6901 6.0395 N 0 0 0 0 0 0 -1.5244 4.5571 4.6412 C 0 0 0 0 0 0 -0.4770 4.2431 3.8524 C 0 0 0 0 0 0 0.8674 4.0060 4.4531 C 0 0 0 0 0 0 1.8138 3.7063 3.7264 O 0 0 0 0 0 0 0.9267 4.1513 5.8089 N 0 0 0 0 0 0 -0.1395 4.4829 6.6146 C 0 0 0 0 0 0 -0.0129 4.5961 7.8319 O 0 0 0 0 0 0 2.2240 3.9371 6.4811 C 0 0 0 0 0 0 -0.9207 4.1519 2.5567 N 0 0 0 0 0 0 -2.2412 4.4126 2.5845 C 0 0 0 0 0 0 -3.4251 4.4286 1.0959 Br 0 0 0 0 0 0 -0.1941 3.7406 1.3408 C 0 0 0 0 0 0 -0.0544 2.2058 1.2542 C 0 0 2 0 0 0 0.7644 1.8797 1.8985 H 0 0 0 0 0 0 0.1996 1.7075 -0.1743 C 0 0 0 0 0 0 0.5218 0.3285 -0.0741 O 0 0 0 0 0 0 0.8015 -0.3631 -1.2327 C 0 0 0 0 0 0 0.7746 0.2081 -2.5298 C 0 0 0 0 0 0 1.0733 -0.5761 -3.6611 C 0 0 0 0 0 0 1.4027 -1.9376 -3.5144 C 0 0 0 0 0 0 1.7025 -2.7256 -4.6448 C 0 0 0 0 0 0 2.0315 -4.0863 -4.4892 C 0 0 0 0 0 0 2.0618 -4.6626 -3.2044 C 0 0 0 0 0 0 1.7631 -3.8794 -2.0723 C 0 0 0 0 0 0 1.4328 -2.5164 -2.2228 C 0 0 0 0 0 0 1.1326 -1.7263 -1.0947 C 0 0 0 0 0 0 -1.2542 1.6100 1.7169 O 0 0 0 0 0 0 -2.7122 4.2406 7.6073 H 0 0 0 0 0 0 -2.3044 5.9465 7.4611 H 0 0 0 0 0 0 -3.4294 5.2130 6.3294 H 0 0 0 0 0 0 2.5275 4.8347 7.0234 H 0 0 0 0 0 0 2.1488 3.1250 7.2068 H 0 0 0 0 0 0 3.0493 3.6832 5.8135 H 0 0 0 0 0 0 0.7849 4.2223 1.3268 H 0 0 0 0 0 0 -0.7308 4.1228 0.4712 H 0 0 0 0 0 0 1.0409 2.2496 -0.6101 H 0 0 0 0 0 0 -0.6771 1.8696 -0.8045 H 0 0 0 0 0 0 0.5282 1.2459 -2.6910 H 0 0 0 0 0 0 1.0489 -0.1276 -4.6436 H 0 0 0 0 0 0 1.6824 -2.2931 -5.6347 H 0 0 0 0 0 0 2.2612 -4.6887 -5.3565 H 0 0 0 0 0 0 2.3149 -5.7066 -3.0876 H 0 0 0 0 0 0 1.7897 -4.3314 -1.0915 H 0 0 0 0 0 0 1.1569 -2.1679 -0.1096 H 0 0 0 0 0 0 -1.2218 0.6998 1.4379 H 0 0 0 0 0 0 -2.6330 4.6698 3.8418 N 0 3 0 0 0 0 -3.5867 4.8731 4.1116 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 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 10 1 0 0 0 8 9 2 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 28 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 27 2 0 0 0 22 23 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 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00629490 > 15_R_29_17_14_16 > 11.7012 > 9.32523e-05 > 1 > 15_R_29_17_14_16 $$$$ ZINC00641000 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1708 5.4593 0.1111 C 0 0 0 0 0 0 0.0758 3.9971 0.0790 N 0 0 0 0 0 0 -1.2019 3.3912 0.0580 C 0 0 0 0 0 0 -1.2801 2.0432 0.0260 C 0 0 0 0 0 0 -0.0957 1.1868 -0.0038 C 0 0 0 0 0 0 -0.2022 -0.0388 -0.0818 O 0 0 0 0 0 0 1.0911 1.8598 0.0461 N 0 0 0 0 0 0 1.2136 3.2334 0.0851 C 0 0 0 0 0 0 2.3244 3.7713 0.1201 O 0 0 0 0 0 0 2.3447 1.0801 0.0430 C 0 0 0 0 0 0 -2.6329 1.7013 0.0328 N 0 0 0 0 0 0 -3.2673 2.8988 0.0525 C 0 0 0 0 0 0 -2.4679 3.9632 0.0681 N 0 0 0 0 0 0 -4.6495 2.9834 0.0661 N 0 0 0 0 0 0 -5.5261 4.1324 0.1753 C 0 0 0 0 0 0 -6.9917 3.7810 0.0129 C 0 0 0 0 0 0 -7.4970 3.3382 -1.2240 C 0 0 0 0 0 0 -8.8658 3.0390 -1.3267 C 0 0 0 0 0 0 -9.6773 3.2067 -0.1916 C 0 0 0 0 0 0 -9.2044 3.6409 0.9918 N 0 0 0 0 0 0 -7.8923 3.9283 1.0872 C 0 0 0 0 0 0 -3.2227 0.3659 0.0408 C 0 0 0 0 0 0 -3.2577 -0.2168 1.4453 C 0 0 0 0 0 0 -2.4971 -1.3644 1.7567 C 0 0 0 0 0 0 -2.5253 -1.9042 3.0575 C 0 0 0 0 0 0 -3.3163 -1.3006 4.0541 C 0 0 0 0 0 0 -4.0776 -0.1570 3.7494 C 0 0 0 0 0 0 -4.0499 0.3825 2.4496 C 0 0 0 0 0 0 -5.1449 0.6642 5.0921 Br 0 0 0 0 0 0 0.7633 5.8233 -0.7293 H 0 0 0 0 0 0 -0.8036 5.9451 0.0585 H 0 0 0 0 0 0 0.6536 5.7877 1.0324 H 0 0 0 0 0 0 2.9225 1.3006 -0.8559 H 0 0 0 0 0 0 2.9598 1.3430 0.9053 H 0 0 0 0 0 0 2.2088 -0.0017 0.0781 H 0 0 0 0 0 0 -5.1400 2.1039 0.0787 H 0 0 0 0 0 0 -5.3609 4.6104 1.1424 H 0 0 0 0 0 0 -5.2465 4.8652 -0.5834 H 0 0 0 0 0 0 -6.8452 3.2277 -2.0786 H 0 0 0 0 0 0 -9.2916 2.6939 -2.2571 H 0 0 0 0 0 0 -10.7340 2.9878 -0.2358 H 0 0 0 0 0 0 -7.5505 4.2773 2.0507 H 0 0 0 0 0 0 -4.2354 0.4055 -0.3597 H 0 0 0 0 0 0 -2.6647 -0.2799 -0.6374 H 0 0 0 0 0 0 -1.8795 -1.8318 1.0015 H 0 0 0 0 0 0 -1.9375 -2.7801 3.2913 H 0 0 0 0 0 0 -3.3396 -1.7108 5.0531 H 0 0 0 0 0 0 -4.6371 1.2637 2.2401 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 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 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00641000 > -37.9397 > 8.23305e-05 > 1 $$$$ ZINC00641000 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1105 5.4498 0.1399 C 0 0 0 0 0 0 0.0351 3.9834 0.1020 N 0 0 0 0 0 0 -1.2167 3.3309 0.0321 C 0 0 0 0 0 0 -1.3002 1.9889 -0.0059 C 0 0 0 0 0 0 -0.0551 1.1647 0.0078 C 0 0 0 0 0 0 -0.1279 -0.0594 -0.0824 O 0 0 0 0 0 0 1.1059 1.8753 0.1093 N 0 0 0 0 0 0 1.1894 3.2484 0.1554 C 0 0 0 0 0 0 2.2723 3.8240 0.2386 O 0 0 0 0 0 0 2.3814 1.1321 0.1561 C 0 0 0 0 0 0 -2.6286 1.6377 -0.0426 N 0 0 0 0 0 0 -3.3439 2.7831 -0.0447 C 0 0 0 0 0 0 -4.6762 2.8668 -0.0729 N 0 0 0 0 0 0 -5.4866 4.0671 0.0720 C 0 0 0 0 0 0 -6.9705 3.7847 -0.0058 C 0 0 0 0 0 0 -7.5693 3.3332 -1.1996 C 0 0 0 0 0 0 -8.9545 3.1047 -1.2197 C 0 0 0 0 0 0 -9.6957 3.3472 -0.0505 C 0 0 0 0 0 0 -9.1340 3.7905 1.0898 N 0 0 0 0 0 0 -7.8083 4.0094 1.1082 C 0 0 0 0 0 0 -3.2134 0.2824 -0.0277 C 0 0 0 0 0 0 -3.2447 -0.2636 1.3887 C 0 0 0 0 0 0 -2.4437 -1.3701 1.7440 C 0 0 0 0 0 0 -2.4623 -1.8650 3.0631 C 0 0 0 0 0 0 -3.2803 -1.2558 4.0344 C 0 0 0 0 0 0 -4.0836 -0.1551 3.6839 C 0 0 0 0 0 0 -4.0703 0.3356 2.3651 C 0 0 0 0 0 0 -5.1778 0.6905 4.9876 Br 0 0 0 0 0 0 0.7377 5.8239 -0.6725 H 0 0 0 0 0 0 -0.8597 5.9360 0.0479 H 0 0 0 0 0 0 0.5584 5.7852 1.0779 H 0 0 0 0 0 0 2.9878 1.3623 -0.7218 H 0 0 0 0 0 0 2.9604 1.4135 1.0380 H 0 0 0 0 0 0 2.2772 0.0463 0.1928 H 0 0 0 0 0 0 -5.2335 2.0198 -0.0949 H 0 0 0 0 0 0 -5.2635 4.5470 1.0271 H 0 0 0 0 0 0 -5.2352 4.7824 -0.7131 H 0 0 0 0 0 0 -6.9771 3.1621 -2.0867 H 0 0 0 0 0 0 -9.4508 2.7555 -2.1138 H 0 0 0 0 0 0 -10.7633 3.1838 -0.0315 H 0 0 0 0 0 0 -7.4008 4.3681 2.0421 H 0 0 0 0 0 0 -4.2225 0.3047 -0.4411 H 0 0 0 0 0 0 -2.6296 -0.3631 -0.6859 H 0 0 0 0 0 0 -1.8092 -1.8494 1.0103 H 0 0 0 0 0 0 -1.8502 -2.7148 3.3315 H 0 0 0 0 0 0 -3.2959 -1.6329 5.0472 H 0 0 0 0 0 0 -4.7026 1.1752 2.1213 H 0 0 0 0 0 0 -2.4938 3.8265 0.0032 N 0 3 0 0 0 0 -2.7681 4.7997 0.0215 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 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 10 1 0 0 0 8 9 2 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 21 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 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 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 28 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00641000 > -7.47737 > 8.32524e-05 > 1 $$$$ ZINC00651342 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.5026 1.8749 0.6742 C 0 0 0 0 0 0 -1.2371 2.4355 0.1001 C 0 0 0 0 0 0 -1.0557 3.5216 -0.7925 C 0 0 0 0 0 0 0.2853 3.6363 -1.0063 C 0 0 0 0 0 0 0.8619 2.6138 -0.2612 N 0 0 0 0 0 0 -0.0703 1.9058 0.4286 N 0 0 0 0 0 0 2.2659 2.2530 -0.0977 C 0 0 0 0 0 0 2.9551 1.9842 -1.4290 C 0 0 0 0 0 0 3.8775 2.9264 -1.9298 C 0 0 0 0 0 0 4.4800 2.7553 -3.1968 C 0 0 0 0 0 0 4.1862 1.5830 -3.9248 C 0 0 0 0 0 0 3.2947 0.6197 -3.4160 C 0 0 0 0 0 0 2.6607 0.8146 -2.1651 C 0 0 0 0 0 0 1.7673 -0.0780 -1.6144 O 0 0 0 0 0 0 1.3457 -1.1847 -2.3960 C 0 0 0 0 0 0 5.4146 3.8014 -3.8240 C 0 0 1 0 0 0 6.3929 3.3450 -3.9831 H 0 0 0 0 0 0 4.8805 4.2286 -5.1169 N 0 0 0 0 0 0 3.8962 5.1529 -5.1790 C 0 0 0 0 0 0 3.0307 5.2048 -6.2896 C 0 0 0 0 0 0 1.9903 6.1540 -6.3258 C 0 0 0 0 0 0 1.8144 7.0558 -5.2576 C 0 0 0 0 0 0 2.6833 7.0148 -4.1494 C 0 0 0 0 0 0 3.7268 6.0659 -4.1045 C 0 0 0 0 0 0 4.6749 6.0122 -2.9381 C 0 0 0 0 0 0 4.6212 6.7903 -1.9806 O 0 0 0 0 0 0 5.5938 5.0380 -3.0498 N 0 0 0 0 0 0 6.4264 4.9005 -1.9160 O 0 0 0 0 0 0 1.0503 4.6128 -1.8395 C 0 0 0 0 0 0 -2.4214 4.6179 -1.5403 Br 0 0 0 0 0 0 -2.6497 2.2186 1.6976 H 0 0 0 0 0 0 -3.3697 2.1825 0.0900 H 0 0 0 0 0 0 -2.4794 0.7853 0.6858 H 0 0 0 0 0 0 2.7658 3.0566 0.4428 H 0 0 0 0 0 0 2.3418 1.3619 0.5279 H 0 0 0 0 0 0 4.0882 3.8005 -1.3344 H 0 0 0 0 0 0 4.6420 1.4208 -4.8902 H 0 0 0 0 0 0 3.1056 -0.2596 -4.0120 H 0 0 0 0 0 0 0.5929 -1.7464 -1.8431 H 0 0 0 0 0 0 0.8926 -0.8614 -3.3342 H 0 0 0 0 0 0 2.1742 -1.8620 -2.6062 H 0 0 0 0 0 0 4.9108 3.5404 -5.8538 H 0 0 0 0 0 0 3.1501 4.5170 -7.1139 H 0 0 0 0 0 0 1.3242 6.1899 -7.1757 H 0 0 0 0 0 0 1.0153 7.7831 -5.2902 H 0 0 0 0 0 0 2.5523 7.7134 -3.3347 H 0 0 0 0 0 0 6.0786 5.5806 -1.3475 H 0 0 0 0 0 0 1.4156 4.1411 -2.7517 H 0 0 0 0 0 0 0.4202 5.4522 -2.1329 H 0 0 0 0 0 0 1.9009 5.0162 -1.2913 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 6 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 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 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 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00651342 > 16_S_27_18_10_17 > 15.463 > 8.54655e-05 > 1 > 16_S_27_18_10_17 $$$$ ZINC00651344 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.4335 2.9973 7.9329 C 0 0 0 0 0 0 -3.1352 2.5180 6.5448 C 0 0 0 0 0 0 -3.4893 3.0913 5.2977 C 0 0 0 0 0 0 -2.9768 2.2787 4.3310 C 0 0 0 0 0 0 -2.3567 1.2419 5.0177 N 0 0 0 0 0 0 -2.4342 1.4108 6.3637 N 0 0 0 0 0 0 -1.6268 0.0872 4.5067 C 0 0 0 0 0 0 -2.4231 -0.7107 3.4815 C 0 0 0 0 0 0 -2.0054 -0.7144 2.1334 C 0 0 0 0 0 0 -2.7312 -1.4216 1.1480 C 0 0 0 0 0 0 -3.8772 -2.1414 1.5449 C 0 0 0 0 0 0 -4.2924 -2.1548 2.8897 C 0 0 0 0 0 0 -3.5694 -1.4384 3.8740 C 0 0 0 0 0 0 -3.9174 -1.4103 5.2069 O 0 0 0 0 0 0 -5.1326 -2.0256 5.6045 C 0 0 0 0 0 0 -2.3300 -1.4409 -0.3326 C 0 0 2 0 0 0 -3.1854 -1.1028 -0.9197 H 0 0 0 0 0 0 -2.0003 -2.8002 -0.7559 N 0 0 0 0 0 0 -0.7534 -3.3005 -0.6158 C 0 0 0 0 0 0 -0.5433 -4.6938 -0.5977 C 0 0 0 0 0 0 0.7589 -5.2070 -0.4390 C 0 0 0 0 0 0 1.8541 -4.3317 -0.3012 C 0 0 0 0 0 0 1.6501 -2.9379 -0.3254 C 0 0 0 0 0 0 0.3485 -2.4156 -0.4839 C 0 0 0 0 0 0 0.1129 -0.9316 -0.5334 C 0 0 0 0 0 0 1.0187 -0.0952 -0.4587 O 0 0 0 0 0 0 -1.1792 -0.6024 -0.6936 N 0 0 0 0 0 0 -1.4287 0.7883 -0.6385 O 0 0 0 0 0 0 -3.0219 2.3964 2.8425 C 0 0 0 0 0 0 -4.4788 4.6952 5.0254 Br 0 0 0 0 0 0 -3.7080 2.1675 8.5841 H 0 0 0 0 0 0 -2.5653 3.4920 8.3672 H 0 0 0 0 0 0 -4.2594 3.7082 7.9346 H 0 0 0 0 0 0 -1.3661 -0.5716 5.3367 H 0 0 0 0 0 0 -0.6873 0.4385 4.0803 H 0 0 0 0 0 0 -1.1254 -0.1505 1.8670 H 0 0 0 0 0 0 -4.4471 -2.6916 0.8109 H 0 0 0 0 0 0 -5.1724 -2.7260 3.1417 H 0 0 0 0 0 0 -5.2848 -1.8595 6.6708 H 0 0 0 0 0 0 -5.9873 -1.5977 5.0789 H 0 0 0 0 0 0 -5.1058 -3.1032 5.4391 H 0 0 0 0 0 0 -2.7623 -3.4610 -0.7391 H 0 0 0 0 0 0 -1.3734 -5.3774 -0.7002 H 0 0 0 0 0 0 0.9179 -6.2754 -0.4224 H 0 0 0 0 0 0 2.8521 -4.7287 -0.1803 H 0 0 0 0 0 0 2.4926 -2.2676 -0.2267 H 0 0 0 0 0 0 -0.5482 1.1255 -0.5024 H 0 0 0 0 0 0 -3.7198 1.6741 2.4191 H 0 0 0 0 0 0 -3.3492 3.3910 2.5405 H 0 0 0 0 0 0 -2.0392 2.2239 2.4050 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 6 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 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 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 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00651344 > 16_R_27_18_10_17 > 16.6874 > 8.75754e-05 > 1 > 16_R_27_18_10_17 $$$$ ZINC00656983 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 13.3837 -1.4364 -1.6075 C 0 0 0 0 0 0 12.0160 -1.6189 -1.2725 O 0 0 0 0 0 0 11.0726 -1.4507 -2.2625 C 0 0 0 0 0 0 11.3773 -1.1131 -3.6022 C 0 0 0 0 0 0 10.3495 -0.9649 -4.5520 C 0 0 0 0 0 0 8.9950 -1.1484 -4.1834 C 0 0 0 0 0 0 8.6854 -1.4795 -2.8464 C 0 0 0 0 0 0 9.7248 -1.6323 -1.8972 C 0 0 0 0 0 0 7.3045 -1.6486 -2.5607 N 0 0 0 0 0 0 6.6727 -1.8995 -1.4042 C 0 0 0 0 0 0 7.2066 -1.9301 -0.2973 O 0 0 0 0 0 0 5.1807 -2.0369 -1.5270 C 0 0 0 0 0 0 4.5881 -2.6127 -2.6764 C 0 0 0 0 0 0 3.1883 -2.7412 -2.7665 C 0 0 0 0 0 0 2.3697 -2.3064 -1.7076 C 0 0 0 0 0 0 2.9490 -1.7494 -0.5494 C 0 0 0 0 0 0 4.3515 -1.6220 -0.4617 C 0 0 0 0 0 0 2.0645 -1.2835 0.5933 C 0 0 0 0 0 0 1.4642 0.0054 0.2949 N 0 0 0 0 0 0 2.0877 1.1594 -0.1408 C 0 0 0 0 0 0 1.1080 2.0976 -0.2645 C 0 0 0 0 0 0 -0.1012 1.4467 0.1251 C 0 0 0 0 0 0 0.1312 0.1790 0.4698 N 0 0 0 0 0 0 -1.4424 2.0732 0.1527 N 0 3 0 0 0 0 -1.5578 3.2477 -0.1789 O 0 0 0 0 0 0 -2.3905 1.3793 0.5103 O 0 5 0 0 0 0 1.3858 3.8922 -0.8471 Br 0 0 0 0 0 0 7.9341 -1.0255 -5.0597 O 0 0 0 0 0 0 8.2129 -0.6693 -6.4063 C 0 0 0 0 0 0 13.7067 -2.1493 -2.3672 H 0 0 0 0 0 0 13.5766 -0.4213 -1.9571 H 0 0 0 0 0 0 13.9956 -1.6008 -0.7207 H 0 0 0 0 0 0 12.3948 -0.9641 -3.9289 H 0 0 0 0 0 0 10.6311 -0.7101 -5.5616 H 0 0 0 0 0 0 9.5182 -1.8937 -0.8710 H 0 0 0 0 0 0 6.7086 -1.5559 -3.3686 H 0 0 0 0 0 0 5.1980 -2.9723 -3.4928 H 0 0 0 0 0 0 2.7410 -3.1806 -3.6468 H 0 0 0 0 0 0 1.2957 -2.4070 -1.7826 H 0 0 0 0 0 0 4.8040 -1.2030 0.4271 H 0 0 0 0 0 0 2.6404 -1.1966 1.5155 H 0 0 0 0 0 0 1.2810 -2.0217 0.7743 H 0 0 0 0 0 0 3.1504 1.2085 -0.3284 H 0 0 0 0 0 0 7.2777 -0.6020 -6.9620 H 0 0 0 0 0 0 8.7031 0.3033 -6.4687 H 0 0 0 0 0 0 8.8337 -1.4201 -6.8973 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 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 35 1 0 0 0 9 10 1 0 0 0 9 36 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 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00656983 > 41.9707 > 0.000105299 > 1 $$$$ ZINC00662531 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.8307 -3.8465 -2.5030 C 0 0 0 0 0 0 -3.7717 -4.0933 -1.5907 O 0 0 0 0 0 0 -2.9145 -3.0543 -1.2918 C 0 0 0 0 0 0 -2.9118 -1.8199 -1.9865 C 0 0 0 0 0 0 -2.0132 -0.7996 -1.6279 C 0 0 0 0 0 0 -1.1173 -0.9794 -0.5566 C 0 0 0 0 0 0 -1.1053 -2.2151 0.1228 C 0 0 0 0 0 0 -1.9945 -3.2586 -0.2375 C 0 0 0 0 0 0 -2.0276 -4.4846 0.3956 O 0 0 0 0 0 0 -1.0883 -4.7361 1.4290 C 0 0 0 0 0 0 -0.1990 0.0891 -0.1425 C 0 0 0 0 0 0 -0.4410 1.4718 0.1730 C 0 0 0 0 0 0 0.7972 1.9533 0.5007 C 0 0 0 0 0 0 1.6840 0.9121 0.3862 N 0 0 0 0 0 0 2.6797 0.9558 0.5638 H 0 0 0 0 0 0 1.0852 -0.2268 0.0034 N 0 0 0 0 0 0 -1.6747 2.2673 0.1946 C 0 0 0 0 0 0 -2.7973 1.8041 -0.2165 N 0 0 0 0 0 0 -3.8822 2.6093 -0.1500 N 0 0 0 0 0 0 -5.0824 2.2872 -0.6563 C 0 0 0 0 0 0 -5.3154 1.2454 -1.2675 O 0 0 0 0 0 0 -6.1435 3.3261 -0.4401 C 0 0 0 0 0 0 -5.8990 4.6568 -0.8548 C 0 0 0 0 0 0 -6.8784 5.6542 -0.6856 C 0 0 0 0 0 0 -8.1155 5.3291 -0.1011 C 0 0 0 0 0 0 -8.3697 4.0081 0.3119 C 0 0 0 0 0 0 -7.3951 3.0031 0.1466 C 0 0 0 0 0 0 -7.8676 1.0817 0.8449 I 0 0 0 0 0 0 -5.4698 -4.7275 -2.5576 H 0 0 0 0 0 0 -5.4507 -3.0089 -2.1796 H 0 0 0 0 0 0 -4.4527 -3.6514 -3.5073 H 0 0 0 0 0 0 -3.5949 -1.6244 -2.7981 H 0 0 0 0 0 0 -2.0302 0.1346 -2.1692 H 0 0 0 0 0 0 -0.3980 -2.3327 0.9284 H 0 0 0 0 0 0 -0.0632 -4.6594 1.0638 H 0 0 0 0 0 0 -1.2272 -4.0532 2.2681 H 0 0 0 0 0 0 -1.2297 -5.7499 1.8029 H 0 0 0 0 0 0 1.1153 2.9392 0.8073 H 0 0 0 0 0 0 -1.6080 3.2883 0.5731 H 0 0 0 0 0 0 -3.7701 3.4869 0.3313 H 0 0 0 0 0 0 -4.9617 4.9147 -1.3270 H 0 0 0 0 0 0 -6.6854 6.6662 -1.0127 H 0 0 0 0 0 0 -8.8718 6.0901 0.0277 H 0 0 0 0 0 0 -9.3197 3.7596 0.7625 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00662531 > 34.6483 > 5.65464e-05 > 1 $$$$ ZINC00662531 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7324 -3.9173 -2.6351 C 0 0 0 0 0 0 -3.7060 -4.1309 -1.6778 O 0 0 0 0 0 0 -2.8813 -3.0724 -1.3595 C 0 0 0 0 0 0 -2.8651 -1.8516 -2.0770 C 0 0 0 0 0 0 -1.9979 -0.8122 -1.6980 C 0 0 0 0 0 0 -1.1430 -0.9591 -0.5891 C 0 0 0 0 0 0 -1.1514 -2.1784 0.1193 C 0 0 0 0 0 0 -2.0128 -3.2395 -0.2566 C 0 0 0 0 0 0 -2.0627 -4.4512 0.4022 O 0 0 0 0 0 0 -1.2869 -4.6175 1.5789 C 0 0 0 0 0 0 -0.2483 0.1197 -0.1777 C 0 0 0 0 0 0 -0.4462 1.4406 0.1493 C 0 0 0 0 0 0 0.8655 1.8979 0.4755 C 0 0 0 0 0 0 1.7928 0.9603 0.3579 N 0 0 0 0 0 0 1.5508 -1.0076 -0.2334 H 0 0 0 0 0 0 1.1002 -0.1219 -0.0419 N 0 0 0 0 0 0 -1.6723 2.2440 0.1980 C 0 0 0 0 0 0 -2.7988 1.7856 -0.2099 N 0 0 0 0 0 0 -3.8823 2.5905 -0.1259 N 0 0 0 0 0 0 -5.0896 2.2666 -0.6135 C 0 0 0 0 0 0 -5.3302 1.2207 -1.2154 O 0 0 0 0 0 0 -6.1485 3.3054 -0.3861 C 0 0 0 0 0 0 -5.9090 4.6358 -0.8047 C 0 0 0 0 0 0 -6.8864 5.6332 -0.6251 C 0 0 0 0 0 0 -8.1167 5.3085 -0.0262 C 0 0 0 0 0 0 -8.3660 3.9879 0.3910 C 0 0 0 0 0 0 -7.3931 2.9829 0.2155 C 0 0 0 0 0 0 -7.8574 1.0623 0.9218 I 0 0 0 0 0 0 -5.3546 -4.8098 -2.6994 H 0 0 0 0 0 0 -5.3784 -3.0852 -2.3507 H 0 0 0 0 0 0 -4.3187 -3.7325 -3.6271 H 0 0 0 0 0 0 -3.5147 -1.6817 -2.9213 H 0 0 0 0 0 0 -2.0077 0.1144 -2.2534 H 0 0 0 0 0 0 -0.4913 -2.2736 0.9667 H 0 0 0 0 0 0 -0.2195 -4.5511 1.3651 H 0 0 0 0 0 0 -1.5523 -3.8820 2.3395 H 0 0 0 0 0 0 -1.4776 -5.6059 1.9966 H 0 0 0 0 0 0 1.1711 2.8840 0.7948 H 0 0 0 0 0 0 -1.5957 3.2593 0.5902 H 0 0 0 0 0 0 -3.7615 3.4695 0.3513 H 0 0 0 0 0 0 -4.9770 4.8939 -1.2874 H 0 0 0 0 0 0 -6.6970 6.6451 -0.9550 H 0 0 0 0 0 0 -8.8713 6.0697 0.1108 H 0 0 0 0 0 0 -9.3106 3.7400 0.8530 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC00662531 > 31.596 > 7.64173e-05 > 1 $$$$ ZINC00664338 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.2733 2.6475 0.1660 C 0 0 0 0 0 0 -0.8776 2.3592 1.5312 C 0 0 0 0 0 0 -0.2342 1.8904 2.6310 C 0 0 0 0 0 0 -0.9816 1.6869 3.9639 C 0 0 1 0 0 0 -0.5578 0.4731 4.7701 C 0 0 0 0 0 0 -0.6043 -0.8794 4.3830 C 0 0 0 0 0 0 -0.1595 -1.8505 5.3064 C 0 0 0 0 0 0 0.3157 -1.4662 6.5832 C 0 0 0 0 0 0 0.3555 -0.1046 6.9568 C 0 0 0 0 0 0 -0.0910 0.8493 6.0221 C 0 0 0 0 0 0 -0.1446 2.2477 6.1492 N 0 0 0 0 0 0 -0.6379 2.7773 5.0030 C 0 0 0 0 0 0 -0.8253 3.9687 4.7603 O 0 0 0 0 0 0 0.3017 2.9145 7.3818 C 0 0 0 0 0 0 0.2421 4.4340 7.4204 C 0 0 0 0 0 0 1.3502 5.1991 6.9971 C 0 0 0 0 0 0 1.2876 6.6062 7.0195 C 0 0 0 0 0 0 0.1174 7.2525 7.4634 C 0 0 0 0 0 0 -0.9905 6.4925 7.8835 C 0 0 0 0 0 0 -0.9284 5.0863 7.8641 C 0 0 0 0 0 0 -2.5714 7.3655 8.4812 Br 0 0 0 0 0 0 -2.4836 1.7082 3.7089 C 0 0 0 0 0 0 -3.0143 2.1996 2.5686 C 0 0 0 0 0 0 -2.2273 2.6235 1.5294 O 0 0 0 0 0 0 -4.3605 2.3251 2.2827 N 0 0 0 0 0 0 -3.3146 1.2606 4.7807 C 0 0 0 0 0 0 -4.0007 0.9293 5.6532 N 0 0 0 0 0 0 1.2036 1.5009 2.5461 C 0 0 0 0 0 0 1.7053 0.9246 1.5795 O 0 0 0 0 0 0 1.8984 1.8082 3.6558 O 0 0 0 0 0 0 3.2641 1.4420 3.7454 C 0 0 0 0 0 0 -0.0247 1.7176 -0.3461 H 0 0 0 0 0 0 0.6324 3.2475 0.2587 H 0 0 0 0 0 0 -0.9763 3.1988 -0.4589 H 0 0 0 0 0 0 -0.9674 -1.1704 3.4071 H 0 0 0 0 0 0 -0.1846 -2.8968 5.0367 H 0 0 0 0 0 0 0.6491 -2.2226 7.2793 H 0 0 0 0 0 0 0.7174 0.1826 7.9334 H 0 0 0 0 0 0 -0.2932 2.5279 8.2102 H 0 0 0 0 0 0 1.3295 2.6090 7.5806 H 0 0 0 0 0 0 2.2467 4.7107 6.6427 H 0 0 0 0 0 0 2.1339 7.1908 6.6896 H 0 0 0 0 0 0 0.0639 8.3310 7.4778 H 0 0 0 0 0 0 -1.7885 4.5146 8.1801 H 0 0 0 0 0 0 -5.0879 2.1773 2.9709 H 0 0 0 0 0 0 -4.6593 2.7897 1.4355 H 0 0 0 0 0 0 3.6728 1.7642 4.7029 H 0 0 0 0 0 0 3.3803 0.3598 3.6716 H 0 0 0 0 0 0 3.8455 1.9102 2.9501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 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 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00664338 > 4_S_12_3_22_5 > 30.1535 > 8.98057e-05 > 1 > 4_S_12_3_22_5 $$$$ ZINC00664340 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.6025 -1.3811 1.3793 C 0 0 0 0 0 0 -3.6185 -0.5669 0.5542 C 0 0 0 0 0 0 -2.9683 0.5633 0.9326 C 0 0 0 0 0 0 -2.0266 1.3027 -0.0384 C 0 0 2 0 0 0 -0.7849 1.9069 0.5910 C 0 0 0 0 0 0 0.2396 1.2413 1.2899 C 0 0 0 0 0 0 1.3128 2.0116 1.7885 C 0 0 0 0 0 0 1.3501 3.4120 1.5848 C 0 0 0 0 0 0 0.3144 4.0650 0.8806 C 0 0 0 0 0 0 -0.7480 3.2803 0.3921 C 0 0 0 0 0 0 -1.8862 3.6880 -0.3239 N 0 0 0 0 0 0 -2.6535 2.6026 -0.5899 C 0 0 0 0 0 0 -3.7212 2.5844 -1.2008 O 0 0 0 0 0 0 -2.1013 5.1026 -0.6641 C 0 0 0 0 0 0 -3.3778 5.4602 -1.4102 C 0 0 0 0 0 0 -4.5478 5.7954 -0.6954 C 0 0 0 0 0 0 -5.7331 6.1117 -1.3880 C 0 0 0 0 0 0 -5.7527 6.0923 -2.7964 C 0 0 0 0 0 0 -4.5883 5.7555 -3.5123 C 0 0 0 0 0 0 -3.4026 5.4418 -2.8214 C 0 0 0 0 0 0 -4.6156 5.7276 -5.4141 Br 0 0 0 0 0 0 -1.6872 0.3871 -1.2081 C 0 0 0 0 0 0 -2.4077 -0.7196 -1.4898 C 0 0 0 0 0 0 -3.4333 -1.1389 -0.6827 O 0 0 0 0 0 0 -2.2184 -1.5645 -2.5668 N 0 0 0 0 0 0 -0.6145 0.8081 -2.0517 C 0 0 0 0 0 0 0.2331 1.1540 -2.7613 N 0 0 0 0 0 0 -3.1075 1.0737 2.3278 C 0 0 0 0 0 0 -3.1539 0.3507 3.3244 O 0 0 0 0 0 0 -3.1383 2.4165 2.3963 O 0 0 0 0 0 0 -3.2051 3.0472 3.6631 C 0 0 0 0 0 0 -5.3603 -0.7389 1.8290 H 0 0 0 0 0 0 -5.1142 -2.1151 0.7563 H 0 0 0 0 0 0 -4.0832 -1.9171 2.1742 H 0 0 0 0 0 0 0.2087 0.1717 1.4445 H 0 0 0 0 0 0 2.1141 1.5272 2.3284 H 0 0 0 0 0 0 2.1807 3.9860 1.9700 H 0 0 0 0 0 0 0.3493 5.1337 0.7266 H 0 0 0 0 0 0 -2.0729 5.6824 0.2591 H 0 0 0 0 0 0 -1.2517 5.4407 -1.2585 H 0 0 0 0 0 0 -4.5444 5.7997 0.3852 H 0 0 0 0 0 0 -6.6296 6.3622 -0.8400 H 0 0 0 0 0 0 -6.6605 6.3298 -3.3309 H 0 0 0 0 0 0 -2.5186 5.1759 -3.3820 H 0 0 0 0 0 0 -2.8688 -2.3190 -2.7418 H 0 0 0 0 0 0 -1.5906 -1.3526 -3.3320 H 0 0 0 0 0 0 -2.3374 2.7876 4.2709 H 0 0 0 0 0 0 -3.2225 4.1297 3.5384 H 0 0 0 0 0 0 -4.1076 2.7499 4.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 24 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 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 21 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC00664340 > 4_R_12_3_22_5 > 30.1535 > 0.000120631 > 1 > 4_R_12_3_22_5 $$$$ ZINC00665036 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.7561 -8.1375 0.7274 C 0 0 0 0 0 0 7.8746 -7.3731 0.2983 O 0 0 0 0 0 0 7.8061 -5.9988 0.4199 C 0 0 0 0 0 0 6.6202 -5.2963 0.7471 C 0 0 0 0 0 0 6.6278 -3.8898 0.8881 C 0 0 0 0 0 0 7.8189 -3.1783 0.6491 C 0 0 0 0 0 0 8.9986 -3.8636 0.3084 C 0 0 0 0 0 0 8.9959 -5.2736 0.1889 C 0 0 0 0 0 0 10.1404 -6.0458 -0.1380 N 0 0 0 0 0 0 11.3509 -5.6742 -0.5783 C 0 0 0 0 0 0 11.7039 -4.5143 -0.7884 O 0 0 0 0 0 0 12.2815 -6.7946 -0.8201 C 0 0 0 0 0 0 13.5763 -6.7953 -1.2626 C 0 0 0 0 0 0 13.9917 -8.1557 -1.3119 C 0 0 0 0 0 0 12.9186 -8.8910 -0.8955 C 0 0 0 0 0 0 11.8683 -8.0788 -0.5924 O 0 0 0 0 0 0 5.4486 -3.1444 1.1703 N 0 0 0 0 0 0 4.5157 -3.3418 2.1456 C 0 0 0 0 0 0 4.6428 -4.4823 3.3699 S 0 0 0 0 0 0 3.5077 -2.4501 1.9289 N 0 0 0 0 0 0 2.3859 -2.1654 2.6258 C 0 0 0 0 0 0 2.0659 -2.5967 3.7310 O 0 0 0 0 0 0 1.5252 -1.1317 1.9580 C 0 0 0 0 0 0 1.3234 -1.1402 0.5568 C 0 0 0 0 0 0 0.5003 -0.1701 -0.0481 C 0 0 0 0 0 0 -0.1383 0.8087 0.7356 C 0 0 0 0 0 0 0.0633 0.8262 2.1401 C 0 0 0 0 0 0 0.8761 -0.1529 2.7414 C 0 0 0 0 0 0 -0.5291 1.7791 2.9361 O 0 0 0 0 0 0 -1.0359 2.9061 2.2297 C 0 0 0 0 0 0 -1.8218 2.4302 0.9979 C 0 0 0 0 0 0 -0.9475 1.7332 0.1167 O 0 0 0 0 0 0 6.4894 -7.9134 1.7616 H 0 0 0 0 0 0 5.8898 -7.9689 0.0865 H 0 0 0 0 0 0 7.0025 -9.1978 0.6738 H 0 0 0 0 0 0 5.6922 -5.8245 0.8999 H 0 0 0 0 0 0 7.8461 -2.1020 0.7364 H 0 0 0 0 0 0 9.8949 -3.2837 0.1515 H 0 0 0 0 0 0 10.0087 -7.0450 -0.0658 H 0 0 0 0 0 0 14.1456 -5.9125 -1.5167 H 0 0 0 0 0 0 14.9533 -8.5457 -1.6134 H 0 0 0 0 0 0 12.7400 -9.9488 -0.7620 H 0 0 0 0 0 0 5.3709 -2.2992 0.6294 H 0 0 0 0 0 0 3.5747 -1.8898 1.0997 H 0 0 0 0 0 0 1.7745 -1.9001 -0.0650 H 0 0 0 0 0 0 0.3394 -0.1830 -1.1164 H 0 0 0 0 0 0 1.0091 -0.1451 3.8146 H 0 0 0 0 0 0 -1.6822 3.4783 2.8954 H 0 0 0 0 0 0 -0.2134 3.5600 1.9364 H 0 0 0 0 0 0 -2.6476 1.7806 1.2918 H 0 0 0 0 0 0 -2.2520 3.2809 0.4692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 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 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00665036 > 21.7057 > 5.57261e-05 > 1 $$$$ ZINC00672497 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.8760 0.3688 1.3304 C 0 0 0 0 0 0 3.7377 1.3948 1.2488 C 0 0 0 0 0 0 2.3490 0.7365 1.1399 C 0 0 0 0 0 0 1.2057 1.7481 1.0023 C 0 0 0 0 0 0 1.3547 2.9006 1.4025 O 0 0 0 0 0 0 0.0751 1.2740 0.4507 N 0 0 0 0 0 0 -1.1465 1.9498 0.1810 C 0 0 0 0 0 0 -1.2564 3.3561 0.0631 C 0 0 0 0 0 0 -2.4990 3.9533 -0.2257 C 0 0 0 0 0 0 -3.6548 3.1575 -0.3998 C 0 0 0 0 0 0 -3.5371 1.7541 -0.3092 C 0 0 0 0 0 0 -2.2950 1.1561 -0.0210 C 0 0 0 0 0 0 -4.9854 3.7748 -0.7227 C 0 0 0 0 0 0 -5.8396 3.1678 -1.3700 O 0 0 0 0 0 0 -5.2154 4.9855 -0.2111 N 0 0 0 0 0 0 -6.4422 5.6166 -0.4470 N 0 0 0 0 0 0 -6.6671 6.8319 0.0560 C 0 0 0 0 0 0 -5.8281 7.4213 0.7364 O 0 0 0 0 0 0 -8.0085 7.4238 -0.2647 C 0 0 0 0 0 0 -9.1735 6.6567 -0.0252 C 0 0 0 0 0 0 -10.4509 7.1851 -0.2924 C 0 0 0 0 0 0 -10.5770 8.4901 -0.8006 C 0 0 0 0 0 0 -9.4255 9.2620 -1.0416 C 0 0 0 0 0 0 -8.1423 8.7410 -0.7781 C 0 0 0 0 0 0 -6.5003 9.9676 -1.2288 I 0 0 0 0 0 0 4.7650 -0.2767 2.2022 H 0 0 0 0 0 0 4.9041 -0.2646 0.4433 H 0 0 0 0 0 0 5.8421 0.8683 1.4104 H 0 0 0 0 0 0 3.9016 2.0499 0.3916 H 0 0 0 0 0 0 3.7712 2.0371 2.1306 H 0 0 0 0 0 0 2.1589 0.1272 2.0239 H 0 0 0 0 0 0 2.3347 0.0653 0.2805 H 0 0 0 0 0 0 0.0811 0.2895 0.2411 H 0 0 0 0 0 0 -0.3959 3.9986 0.1786 H 0 0 0 0 0 0 -2.5454 5.0285 -0.3215 H 0 0 0 0 0 0 -4.4077 1.1311 -0.4617 H 0 0 0 0 0 0 -2.2381 0.0795 0.0469 H 0 0 0 0 0 0 -4.6018 5.5471 0.3660 H 0 0 0 0 0 0 -7.0529 5.0585 -1.0303 H 0 0 0 0 0 0 -9.0942 5.6585 0.3820 H 0 0 0 0 0 0 -11.3343 6.5920 -0.1014 H 0 0 0 0 0 0 -11.5554 8.9004 -1.0055 H 0 0 0 0 0 0 -9.5237 10.2628 -1.4365 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 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 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 13 1 0 0 0 11 12 1 0 0 0 11 36 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 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 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 25 1 0 0 0 M END > ZINC00672497 > -4.31714 > 0.000144051 > 1 $$$$ 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 $$$$ ZINC00674320 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7559 -3.1872 0.2757 C 0 0 0 0 0 0 4.4434 -3.3129 -0.2211 C 0 0 0 0 0 0 3.7355 -2.1655 -0.6232 C 0 0 0 0 0 0 4.3300 -0.8936 -0.5357 C 0 0 0 0 0 0 5.6435 -0.7690 -0.0409 C 0 0 0 0 0 0 6.3703 -1.9119 0.3625 C 0 0 0 0 0 0 7.6828 -1.6980 0.8664 N 0 0 0 0 0 0 8.6810 -2.5779 1.0603 C 0 0 0 0 0 0 8.6140 -3.7771 0.8010 O 0 0 0 0 0 0 9.9846 -2.0007 1.6325 C 0 0 0 0 0 0 11.1544 -2.1970 0.6442 C 0 0 0 0 0 0 12.4728 -1.6449 1.2137 C 0 0 0 0 0 0 12.7990 -2.2811 2.5743 C 0 0 0 0 0 0 11.6399 -2.0993 3.5672 C 0 0 0 0 0 0 10.3237 -2.6501 2.9915 C 0 0 0 0 0 0 2.0544 -2.3084 -1.2282 S 0 0 0 0 0 0 1.6958 -3.7236 -1.3988 O 0 0 0 0 0 0 1.8407 -1.3233 -2.2974 O 0 0 0 0 0 0 1.0999 -1.7291 0.0858 N 0 0 0 0 0 0 1.1459 -2.0556 1.3892 C 0 0 0 0 0 0 0.7039 -1.1146 2.3433 C 0 0 0 0 0 0 0.7466 -1.4208 3.7174 C 0 0 0 0 0 0 1.2248 -2.6729 4.1464 C 0 0 0 0 0 0 1.6544 -3.6211 3.1998 C 0 0 0 0 0 0 1.6119 -3.3158 1.8259 C 0 0 0 0 0 0 1.2910 -3.1248 6.1861 I 0 0 0 0 0 0 6.2660 -4.0860 0.5885 H 0 0 0 0 0 0 3.9768 -4.2847 -0.2923 H 0 0 0 0 0 0 3.7721 -0.0238 -0.8505 H 0 0 0 0 0 0 6.0873 0.2142 0.0189 H 0 0 0 0 0 0 7.9207 -0.7420 1.0736 H 0 0 0 0 0 0 9.8528 -0.9298 1.7931 H 0 0 0 0 0 0 11.2747 -3.2585 0.4186 H 0 0 0 0 0 0 10.9304 -1.7092 -0.3055 H 0 0 0 0 0 0 12.4030 -0.5618 1.3218 H 0 0 0 0 0 0 13.2870 -1.8322 0.5124 H 0 0 0 0 0 0 13.7117 -1.8444 2.9816 H 0 0 0 0 0 0 13.0010 -3.3450 2.4404 H 0 0 0 0 0 0 11.5236 -1.0415 3.8065 H 0 0 0 0 0 0 11.8737 -2.6031 4.5060 H 0 0 0 0 0 0 9.5125 -2.4823 3.7013 H 0 0 0 0 0 0 10.4054 -3.7326 2.8747 H 0 0 0 0 0 0 0.5677 -0.9109 -0.1593 H 0 0 0 0 0 0 0.3344 -0.1478 2.0338 H 0 0 0 0 0 0 0.4117 -0.6960 4.4448 H 0 0 0 0 0 0 2.0116 -4.5864 3.5275 H 0 0 0 0 0 0 1.9277 -4.0673 1.1176 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 16 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 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 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 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00674320 > -4.66504 > 6.32647e-05 > 1 $$$$ ZINC00674351 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5694 -3.3605 0.9644 C 0 0 0 0 0 0 -1.6631 -2.5006 0.7426 C 0 0 0 0 0 0 -2.0934 -2.2386 -0.5709 C 0 0 0 0 0 0 -1.4631 -2.8636 -1.6636 C 0 0 0 0 0 0 -0.3718 -3.7268 -1.4420 C 0 0 0 0 0 0 0.0937 -3.9684 -0.1305 C 0 0 0 0 0 0 1.1923 -4.8549 0.0194 N 0 0 0 0 0 0 2.0612 -4.9768 1.0372 C 0 0 0 0 0 0 2.0430 -4.2907 2.0569 O 0 0 0 0 0 0 3.1460 -6.0433 0.8679 C 0 0 0 0 0 0 3.0413 -6.6377 -0.4268 O 0 0 0 0 0 0 3.9381 -7.6276 -0.7613 C 0 0 0 0 0 0 4.9683 -8.0943 0.0941 C 0 0 0 0 0 0 5.8416 -9.1134 -0.3348 C 0 0 0 0 0 0 5.6977 -9.6760 -1.6160 C 0 0 0 0 0 0 4.6786 -9.2191 -2.4706 C 0 0 0 0 0 0 3.8053 -8.2004 -2.0427 C 0 0 0 0 0 0 6.8788 -11.0510 -2.1911 Br 0 0 0 0 0 0 -3.4778 -1.1333 -0.8465 S 0 0 0 0 0 0 -4.3758 -1.2280 0.3137 O 0 0 0 0 0 0 -3.9849 -1.3599 -2.2083 O 0 0 0 0 0 0 -2.7670 0.4507 -0.8199 N 0 0 0 0 0 0 -2.2389 1.0722 -2.0442 C 0 0 0 0 0 0 -0.8386 0.5679 -2.4356 C 0 0 0 0 0 0 0.2128 0.4970 -1.3104 C 0 0 0 0 0 0 0.0296 1.5032 -0.1615 C 0 0 0 0 0 0 -1.0026 1.0328 0.8792 C 0 0 0 0 0 0 -2.4758 1.1458 0.4464 C 0 0 0 0 0 0 -0.2624 -3.5465 1.9831 H 0 0 0 0 0 0 -2.1751 -2.0355 1.5723 H 0 0 0 0 0 0 -1.8209 -2.6734 -2.6650 H 0 0 0 0 0 0 0.1069 -4.1942 -2.2903 H 0 0 0 0 0 0 1.4108 -5.4569 -0.7620 H 0 0 0 0 0 0 4.1204 -5.5697 0.9973 H 0 0 0 0 0 0 3.0174 -6.7937 1.6494 H 0 0 0 0 0 0 5.1134 -7.6900 1.0842 H 0 0 0 0 0 0 6.6253 -9.4668 0.3191 H 0 0 0 0 0 0 4.5687 -9.6519 -3.4540 H 0 0 0 0 0 0 3.0254 -7.8561 -2.7058 H 0 0 0 0 0 0 -2.2200 2.1552 -1.9191 H 0 0 0 0 0 0 -2.9360 0.8909 -2.8638 H 0 0 0 0 0 0 -0.4639 1.2300 -3.2172 H 0 0 0 0 0 0 -0.9188 -0.4084 -2.9120 H 0 0 0 0 0 0 0.2371 -0.5117 -0.8974 H 0 0 0 0 0 0 1.1971 0.6410 -1.7575 H 0 0 0 0 0 0 0.9883 1.6059 0.3486 H 0 0 0 0 0 0 -0.2128 2.4972 -0.5388 H 0 0 0 0 0 0 -0.8777 1.6344 1.7803 H 0 0 0 0 0 0 -0.7744 0.0142 1.1879 H 0 0 0 0 0 0 -2.7535 2.1955 0.3455 H 0 0 0 0 0 0 -3.1192 0.7506 1.2335 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 19 1 0 0 0 4 5 2 0 0 0 4 31 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 12 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 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00674351 > 4.78309 > 0.000107276 > 1 $$$$ ZINC00677182 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.3306 2.2880 1.0939 C 0 0 0 0 0 0 6.8500 2.2004 1.5064 C 0 0 0 0 0 0 6.7540 2.1773 3.0417 C 0 0 0 0 0 0 6.2039 0.9203 0.9440 C 0 0 0 0 0 0 6.1431 3.4088 1.0433 N 0 0 1 0 0 0 5.6422 3.7400 -0.5784 S 0 0 0 0 0 0 6.6598 3.2118 -1.4985 O 0 0 0 0 0 0 5.2612 5.1582 -0.6039 O 0 0 0 0 0 0 4.1372 2.7825 -0.7514 C 0 0 0 0 0 0 3.1045 2.9336 0.1919 C 0 0 0 0 0 0 1.9321 2.1602 0.0778 C 0 0 0 0 0 0 1.7852 1.2350 -0.9874 C 0 0 0 0 0 0 2.8341 1.0918 -1.9236 C 0 0 0 0 0 0 4.0079 1.8626 -1.8081 C 0 0 0 0 0 0 0.6419 0.4092 -1.1708 N 0 0 0 0 0 0 -0.5512 0.4360 -0.5521 C 0 0 0 0 0 0 -0.9092 1.2853 0.2601 O 0 0 0 0 0 0 -1.5087 -0.6273 -1.0054 C 0 0 0 0 0 0 -1.0655 -1.9351 -1.3082 C 0 0 0 0 0 0 -1.9837 -2.9231 -1.7165 C 0 0 0 0 0 0 -3.3654 -2.6247 -1.8216 C 0 0 0 0 0 0 -3.8035 -1.3210 -1.5015 C 0 0 0 0 0 0 -2.8856 -0.3357 -1.0923 C 0 0 0 0 0 0 -5.8330 -0.8250 -1.6269 I 0 0 0 0 0 0 -4.3205 -3.5376 -2.2163 O 0 0 0 0 0 0 -3.9075 -4.8611 -2.5208 C 0 0 0 0 0 0 8.7917 3.2084 1.4543 H 0 0 0 0 0 0 8.9055 1.4541 1.4978 H 0 0 0 0 0 0 8.4564 2.2658 0.0116 H 0 0 0 0 0 0 5.7187 2.1223 3.3810 H 0 0 0 0 0 0 7.2768 1.3151 3.4581 H 0 0 0 0 0 0 7.2008 3.0688 3.4846 H 0 0 0 0 0 0 6.2952 0.8631 -0.1410 H 0 0 0 0 0 0 6.6894 0.0298 1.3450 H 0 0 0 0 0 0 5.1459 0.8528 1.1991 H 0 0 0 0 0 0 5.5937 3.9112 1.7370 H 0 0 0 0 0 0 3.2163 3.6447 0.9965 H 0 0 0 0 0 0 1.1641 2.2986 0.8239 H 0 0 0 0 0 0 2.7506 0.3925 -2.7430 H 0 0 0 0 0 0 4.8119 1.7542 -2.5220 H 0 0 0 0 0 0 0.7122 -0.2912 -1.8903 H 0 0 0 0 0 0 -0.0221 -2.1997 -1.2148 H 0 0 0 0 0 0 -1.6031 -3.9082 -1.9378 H 0 0 0 0 0 0 -3.2443 0.6536 -0.8444 H 0 0 0 0 0 0 -4.7781 -5.4515 -2.8063 H 0 0 0 0 0 0 -3.2091 -4.8784 -3.3584 H 0 0 0 0 0 0 -3.4507 -5.3453 -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 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 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 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 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 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00677182 > 1.23422 > 0.000106774 > 1 > 5_S_6_2_36 $$$$ ZINC00677697 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.3404 -3.4059 -0.0486 C 0 0 0 0 0 0 -6.1606 -2.4663 -0.3018 C 0 0 0 0 0 0 -4.9746 -3.1208 0.1216 O 0 0 0 0 0 0 -3.7679 -2.4697 -0.0282 C 0 0 0 0 0 0 -3.6373 -1.1578 -0.5495 C 0 0 0 0 0 0 -2.3685 -0.5566 -0.6684 C 0 0 0 0 0 0 -1.2069 -1.2515 -0.2615 C 0 0 0 0 0 0 -1.3348 -2.5632 0.2396 C 0 0 0 0 0 0 -2.6012 -3.1641 0.3615 C 0 0 0 0 0 0 -2.7241 -4.9308 1.0619 Br 0 0 0 0 0 0 0.1559 -0.6385 -0.3963 C 0 0 0 0 0 0 1.1293 -1.3404 -0.6585 O 0 0 0 0 0 0 0.2065 0.6751 -0.1179 N 0 0 0 0 0 0 1.3185 1.5598 -0.1727 C 0 0 0 0 0 0 2.4649 1.3147 -0.9620 C 0 0 0 0 0 0 3.5184 2.2453 -0.9924 C 0 0 0 0 0 0 3.4389 3.4403 -0.2401 C 0 0 0 0 0 0 2.2988 3.6985 0.5522 C 0 0 0 0 0 0 1.2403 2.7557 0.5722 C 0 0 0 0 0 0 2.2909 4.8808 1.2675 O 0 0 0 0 0 0 1.1793 5.1566 2.1071 C 0 0 0 0 0 0 4.4554 4.4304 -0.2066 N 0 0 0 0 0 0 5.5801 4.5592 -0.9248 C 0 0 0 0 0 0 5.9558 3.7836 -1.8023 O 0 0 0 0 0 0 6.3810 5.7537 -0.5906 C 0 0 0 0 0 0 7.5663 6.2019 -1.1068 C 0 0 0 0 0 0 7.8850 7.4050 -0.4165 C 0 0 0 0 0 0 6.8694 7.6070 0.4741 C 0 0 0 0 0 0 5.9444 6.6115 0.3819 O 0 0 0 0 0 0 -8.2799 -2.9484 -0.3584 H 0 0 0 0 0 0 -7.2214 -4.3377 -0.6021 H 0 0 0 0 0 0 -7.4200 -3.6548 1.0098 H 0 0 0 0 0 0 -6.3044 -1.5390 0.2550 H 0 0 0 0 0 0 -6.1053 -2.2253 -1.3645 H 0 0 0 0 0 0 -4.4981 -0.5930 -0.8725 H 0 0 0 0 0 0 -2.2974 0.4353 -1.0918 H 0 0 0 0 0 0 -0.4549 -3.1172 0.5358 H 0 0 0 0 0 0 -0.6587 1.0627 0.2192 H 0 0 0 0 0 0 2.5589 0.4199 -1.5602 H 0 0 0 0 0 0 4.3780 2.0129 -1.6020 H 0 0 0 0 0 0 0.3583 2.9338 1.1664 H 0 0 0 0 0 0 0.2562 5.2395 1.5320 H 0 0 0 0 0 0 1.0607 4.3925 2.8766 H 0 0 0 0 0 0 1.3382 6.1094 2.6120 H 0 0 0 0 0 0 4.2898 5.1827 0.4468 H 0 0 0 0 0 0 8.1273 5.7106 -1.8891 H 0 0 0 0 0 0 8.7478 8.0408 -0.5546 H 0 0 0 0 0 0 6.6584 8.3692 1.2110 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 3 1 0 0 0 2 33 1 0 0 0 2 34 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 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 38 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC00677697 > 11.9379 > 8.0727e-05 > 1 $$$$ ZINC00682804 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3581 -3.9081 2.4313 C 0 0 0 0 0 0 0.6766 -3.6172 1.0036 C 0 0 0 0 0 0 0.0337 -2.9617 -0.0044 C 0 0 0 0 0 0 0.8588 -3.0901 -1.1591 C 0 0 0 0 0 0 1.9828 -3.7115 -0.8215 N 0 0 0 0 0 0 1.8723 -4.0579 0.5341 O 0 0 0 0 0 0 0.6516 -2.6718 -2.5553 C 0 0 0 0 0 0 -0.6337 -2.7042 -3.1436 C 0 0 0 0 0 0 -0.8250 -2.2943 -4.4775 C 0 0 0 0 0 0 0.2721 -1.8610 -5.2447 C 0 0 0 0 0 0 1.5594 -1.8420 -4.6765 C 0 0 0 0 0 0 1.7458 -2.2394 -3.3378 C 0 0 0 0 0 0 -1.3094 -2.3193 0.0940 C 0 0 0 0 0 0 -2.2325 -2.8896 0.6719 O 0 0 0 0 0 0 -1.3975 -1.0885 -0.4319 N 0 0 0 0 0 0 -2.5623 -0.4030 -0.5478 N 0 0 0 0 0 0 -2.5612 0.8473 -0.8591 C 0 0 0 0 0 0 -1.3789 1.6793 -1.1431 C 0 0 0 0 0 0 -1.2387 2.9008 -0.4511 C 0 0 0 0 0 0 -0.1312 3.7512 -0.6900 C 0 0 0 0 0 0 0.8296 3.3616 -1.6486 C 0 0 0 0 0 0 0.6875 2.1498 -2.3551 C 0 0 0 0 0 0 -0.4126 1.3084 -2.1043 C 0 0 0 0 0 0 2.1096 1.6053 -3.7900 I 0 0 0 0 0 0 1.9039 4.1664 -1.8990 O 0 0 0 0 0 0 0.0698 4.9517 -0.0404 O 0 0 0 0 0 0 -0.8675 5.3575 0.9452 C 0 0 0 0 0 0 -0.5973 -4.4267 2.5130 H 0 0 0 0 0 0 1.1242 -4.5383 2.8831 H 0 0 0 0 0 0 0.2924 -2.9859 3.0078 H 0 0 0 0 0 0 -1.4838 -3.0587 -2.5787 H 0 0 0 0 0 0 -1.8127 -2.3255 -4.9154 H 0 0 0 0 0 0 0.1291 -1.5542 -6.2712 H 0 0 0 0 0 0 2.4058 -1.5176 -5.2651 H 0 0 0 0 0 0 2.7381 -2.2201 -2.9091 H 0 0 0 0 0 0 -0.5707 -0.6240 -0.7732 H 0 0 0 0 0 0 -3.5272 1.3532 -0.8849 H 0 0 0 0 0 0 -1.9938 3.1681 0.2727 H 0 0 0 0 0 0 -0.5192 0.3928 -2.6696 H 0 0 0 0 0 0 2.4786 3.8128 -2.5608 H 0 0 0 0 0 0 -1.8614 5.4956 0.5178 H 0 0 0 0 0 0 -0.9207 4.6401 1.7652 H 0 0 0 0 0 0 -0.5545 6.3136 1.3648 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 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 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 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 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 26 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00682804 > 13.901 > 6.80635e-05 > 1 $$$$ ZINC00682805 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.0738 1.5378 2.4115 C 0 0 0 0 0 0 2.6499 1.9780 1.0507 C 0 0 0 0 0 0 1.5293 1.7997 0.2933 C 0 0 0 0 0 0 1.7814 2.4544 -0.9464 C 0 0 0 0 0 0 2.9623 3.0558 -0.8982 N 0 0 0 0 0 0 3.5231 2.7504 0.3518 O 0 0 0 0 0 0 0.9648 2.5565 -2.1617 C 0 0 0 0 0 0 0.3400 1.4138 -2.7083 C 0 0 0 0 0 0 -0.4689 1.5218 -3.8566 C 0 0 0 0 0 0 -0.6533 2.7747 -4.4718 C 0 0 0 0 0 0 -0.0254 3.9176 -3.9403 C 0 0 0 0 0 0 0.7811 3.8072 -2.7903 C 0 0 0 0 0 0 0.3179 1.0190 0.6941 C 0 0 0 0 0 0 0.4179 0.0594 1.4566 O 0 0 0 0 0 0 -0.8510 1.4814 0.2245 N 0 0 0 0 0 0 -2.0448 0.8817 0.4369 N 0 0 0 0 0 0 -3.0688 1.3934 -0.1464 C 0 0 0 0 0 0 -4.4186 0.8283 0.0050 C 0 0 0 0 0 0 -5.5004 1.4402 -0.6662 C 0 0 0 0 0 0 -6.8134 0.9217 -0.5438 C 0 0 0 0 0 0 -7.0265 -0.2162 0.2585 C 0 0 0 0 0 0 -5.9548 -0.8356 0.9334 C 0 0 0 0 0 0 -4.6556 -0.3125 0.8052 C 0 0 0 0 0 0 -6.2660 -2.5271 2.1271 I 0 0 0 0 0 0 -8.2972 -0.6966 0.3605 O 0 0 0 0 0 0 -7.9261 1.4550 -1.1629 O 0 0 0 0 0 0 -7.7541 2.6066 -1.9762 C 0 0 0 0 0 0 3.1521 0.4515 2.4550 H 0 0 0 0 0 0 4.0436 1.9588 2.6764 H 0 0 0 0 0 0 2.3493 1.8528 3.1621 H 0 0 0 0 0 0 0.4844 0.4468 -2.2466 H 0 0 0 0 0 0 -0.9403 0.6410 -4.2695 H 0 0 0 0 0 0 -1.2667 2.8574 -5.3580 H 0 0 0 0 0 0 -0.1560 4.8784 -4.4176 H 0 0 0 0 0 0 1.2670 4.6847 -2.3861 H 0 0 0 0 0 0 -0.8648 2.2964 -0.3686 H 0 0 0 0 0 0 -2.9545 2.2743 -0.7809 H 0 0 0 0 0 0 -5.3054 2.3103 -1.2739 H 0 0 0 0 0 0 -3.8434 -0.7978 1.3284 H 0 0 0 0 0 0 -8.8748 -0.1531 -0.1571 H 0 0 0 0 0 0 -8.7187 2.9039 -2.3878 H 0 0 0 0 0 0 -7.3691 3.4487 -1.3995 H 0 0 0 0 0 0 -7.0863 2.4065 -2.8153 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 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 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 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 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 26 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00682805 > 6.50553 > 5.46644e-05 > 1 $$$$ ZINC00711984 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.6583 -5.7500 3.5313 C 0 0 0 0 0 0 -3.0061 -5.6006 2.1328 N 0 0 0 0 0 0 -4.3615 -5.6989 1.7537 C 0 0 0 0 0 0 -5.2622 -5.9132 2.5652 O 0 0 0 0 0 0 -4.6106 -5.5328 0.3303 C 0 0 0 0 0 0 -3.5961 -5.3167 -0.5474 C 0 0 0 0 0 0 -2.2730 -5.2531 -0.1329 N 0 0 0 0 0 0 -1.9449 -5.3910 1.2333 C 0 0 0 0 0 0 -0.7739 -5.3313 1.6176 O 0 0 0 0 0 0 -1.1582 -5.0429 -1.0226 C 0 0 0 0 0 0 -3.8240 -5.1292 -1.8953 O 0 0 0 0 0 0 -5.0710 -4.7405 -2.3227 C 0 0 0 0 0 0 -5.9340 -5.6773 -2.9245 C 0 0 0 0 0 0 -7.2253 -5.2869 -3.3294 C 0 0 0 0 0 0 -7.6529 -3.9589 -3.1336 C 0 0 0 0 0 0 -6.7892 -3.0176 -2.5397 C 0 0 0 0 0 0 -5.4925 -3.4037 -2.1416 C 0 0 0 0 0 0 -4.6415 -2.5366 -1.5671 N 0 0 0 0 0 0 -4.9869 -1.5457 -0.5662 C 0 0 0 0 0 0 -4.0814 -1.6746 0.6395 C 0 0 0 0 0 0 -2.6901 -1.4853 0.4995 C 0 0 0 0 0 0 -1.8275 -1.6564 1.6099 C 0 0 0 0 0 0 -2.3801 -2.0149 2.8555 C 0 0 0 0 0 0 -3.7714 -2.1972 3.0033 C 0 0 0 0 0 0 -4.6185 -2.0285 1.8932 C 0 0 0 0 0 0 -4.5200 -2.6917 4.6830 Br 0 0 0 0 0 0 -1.5274 -2.1899 3.9043 O 0 0 0 0 0 0 -0.4570 -1.5042 1.5643 O 0 0 0 0 0 0 0.1285 -1.0785 0.3428 C 0 0 0 0 0 0 -3.5406 -5.6523 4.1640 H 0 0 0 0 0 0 -2.2041 -6.7351 3.6420 H 0 0 0 0 0 0 -1.9561 -4.9565 3.7928 H 0 0 0 0 0 0 -5.6370 -5.5870 0.0017 H 0 0 0 0 0 0 -0.6542 -4.1290 -0.7045 H 0 0 0 0 0 0 -0.5039 -5.9126 -0.9357 H 0 0 0 0 0 0 -1.5178 -4.9425 -2.0450 H 0 0 0 0 0 0 -5.6069 -6.6967 -3.0680 H 0 0 0 0 0 0 -7.8885 -6.0064 -3.7884 H 0 0 0 0 0 0 -8.6436 -3.6590 -3.4440 H 0 0 0 0 0 0 -7.1247 -1.9997 -2.4064 H 0 0 0 0 0 0 -3.7068 -2.9074 -1.4635 H 0 0 0 0 0 0 -6.0287 -1.6539 -0.2591 H 0 0 0 0 0 0 -4.8820 -0.5468 -0.9924 H 0 0 0 0 0 0 -2.3066 -1.2176 -0.4733 H 0 0 0 0 0 0 -5.6799 -2.1892 2.0124 H 0 0 0 0 0 0 -0.6394 -2.0866 3.5910 H 0 0 0 0 0 0 -0.0399 -1.8014 -0.4558 H 0 0 0 0 0 0 1.2060 -0.9810 0.4752 H 0 0 0 0 0 0 -0.2553 -0.1048 0.0350 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 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 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 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 37 1 0 0 0 14 15 1 0 0 0 14 38 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00711984 > -11.0965 > 0.000133988 > 1 $$$$ ZINC00714390 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.0400 -3.0321 0.6973 C 0 0 0 0 0 0 -5.8551 -3.0487 2.2055 C 0 0 0 0 0 0 -6.9639 -3.3387 3.0292 C 0 0 0 0 0 0 -6.8264 -3.3616 4.4289 C 0 0 0 0 0 0 -5.5758 -3.0993 5.0143 C 0 0 0 0 0 0 -4.4642 -2.8099 4.2013 C 0 0 0 0 0 0 -4.5947 -2.7698 2.7916 C 0 0 0 0 0 0 -3.4943 -2.5083 1.9302 N 0 0 0 0 0 0 -2.3603 -1.8351 2.1865 C 0 0 0 0 0 0 -2.1104 -1.2677 3.2493 O 0 0 0 0 0 0 -1.3511 -1.7438 1.0246 C 0 0 1 0 0 0 -1.5958 -2.4734 0.2514 H 0 0 0 0 0 0 -1.3395 -0.3261 0.4316 C 0 0 0 0 0 0 0.0886 -0.1197 -0.0429 C 0 0 2 0 0 0 0.1847 -0.4995 -1.0617 H 0 0 0 0 0 0 0.9428 -0.9714 0.8974 C 0 0 0 0 0 0 0.0397 -1.9892 1.4347 N 0 0 0 0 0 0 0.4417 -3.0762 2.2133 C 0 0 0 0 0 0 -0.2792 -4.0168 2.5479 O 0 0 0 0 0 0 1.7568 -2.9641 2.5218 O 0 0 0 0 0 0 2.3701 -3.8829 3.3392 C 0 0 0 0 0 0 1.9533 -4.0816 4.6759 C 0 0 0 0 0 0 2.6220 -5.0091 5.4983 C 0 0 0 0 0 0 3.7182 -5.7356 4.9947 C 0 0 0 0 0 0 4.1472 -5.5312 3.6689 C 0 0 0 0 0 0 3.4775 -4.6041 2.8462 C 0 0 0 0 0 0 0.4397 1.2458 -0.0101 O 0 0 0 0 0 0 -8.4783 -3.7931 5.6351 I 0 0 0 0 0 0 -5.4432 -3.8161 0.2309 H 0 0 0 0 0 0 -7.0822 -3.1981 0.4230 H 0 0 0 0 0 0 -5.7391 -2.0679 0.2862 H 0 0 0 0 0 0 -7.9304 -3.5465 2.5944 H 0 0 0 0 0 0 -5.4660 -3.1237 6.0883 H 0 0 0 0 0 0 -3.5133 -2.6306 4.6811 H 0 0 0 0 0 0 -3.5913 -2.8503 0.9898 H 0 0 0 0 0 0 -1.5727 0.4119 1.2032 H 0 0 0 0 0 0 -2.0687 -0.1972 -0.3683 H 0 0 0 0 0 0 1.7974 -1.4100 0.3797 H 0 0 0 0 0 0 1.3175 -0.3769 1.7332 H 0 0 0 0 0 0 1.1132 -3.5269 5.0697 H 0 0 0 0 0 0 2.2920 -5.1620 6.5156 H 0 0 0 0 0 0 4.2307 -6.4474 5.6261 H 0 0 0 0 0 0 4.9908 -6.0849 3.2831 H 0 0 0 0 0 0 3.8131 -4.4477 1.8317 H 0 0 0 0 0 0 1.3421 1.3427 -0.2756 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 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 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 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 27 45 1 0 0 0 M END > ZINC00714390 > 11_R_17_9_13_12 > 14_R_27_16_13_15 > -10.4906 > 7.75724e-05 > 1 > 11_R_17_9_13_12 > 14_R_27_16_13_15 $$$$ ZINC00714392 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.1971 -0.2096 -2.7688 C 0 0 0 0 0 0 -6.3065 0.3046 -3.6711 C 0 0 0 0 0 0 -6.5492 -0.3502 -4.8975 C 0 0 0 0 0 0 -7.5662 0.1006 -5.7582 C 0 0 0 0 0 0 -8.3512 1.2083 -5.3950 C 0 0 0 0 0 0 -8.1170 1.8677 -4.1740 C 0 0 0 0 0 0 -7.0865 1.4310 -3.3060 C 0 0 0 0 0 0 -6.8316 2.0533 -2.0532 N 0 0 0 0 0 0 -7.0941 3.3110 -1.6589 C 0 0 0 0 0 0 -7.5584 4.1817 -2.3934 O 0 0 0 0 0 0 -6.7088 3.6507 -0.2042 C 0 0 2 0 0 0 -7.0127 2.8279 0.4457 H 0 0 0 0 0 0 -7.3391 4.9611 0.2941 C 0 0 0 0 0 0 -6.3307 6.0337 -0.0944 C 0 0 2 0 0 0 -6.5116 6.3509 -1.1236 H 0 0 0 0 0 0 -4.9745 5.3285 0.0133 C 0 0 0 0 0 0 -5.2680 3.8987 -0.1014 N 0 0 0 0 0 0 -4.3287 2.8739 -0.1015 C 0 0 0 0 0 0 -4.6043 1.6752 -0.1853 O 0 0 0 0 0 0 -3.0792 3.3813 -0.0181 O 0 0 0 0 0 0 -1.9933 2.5446 -0.0827 C 0 0 0 0 0 0 -1.6170 1.9360 -1.3014 C 0 0 0 0 0 0 -0.4805 1.1058 -1.3577 C 0 0 0 0 0 0 0.2928 0.8907 -0.2004 C 0 0 0 0 0 0 -0.0679 1.5103 1.0119 C 0 0 0 0 0 0 -1.2047 2.3403 1.0686 C 0 0 0 0 0 0 -6.4172 7.1381 0.7796 O 0 0 0 0 0 0 -7.9128 -0.8800 -7.5716 I 0 0 0 0 0 0 -5.5860 -0.4621 -1.7819 H 0 0 0 0 0 0 -4.7301 -1.1051 -3.1793 H 0 0 0 0 0 0 -4.4209 0.5472 -2.6538 H 0 0 0 0 0 0 -5.9565 -1.2048 -5.1885 H 0 0 0 0 0 0 -9.1365 1.5521 -6.0517 H 0 0 0 0 0 0 -8.7468 2.7068 -3.9184 H 0 0 0 0 0 0 -6.2913 1.5101 -1.3908 H 0 0 0 0 0 0 -7.4362 4.9155 1.3798 H 0 0 0 0 0 0 -8.3351 5.1545 -0.1078 H 0 0 0 0 0 0 -4.5098 5.5106 0.9842 H 0 0 0 0 0 0 -4.2860 5.6650 -0.7636 H 0 0 0 0 0 0 -2.2027 2.1020 -2.1939 H 0 0 0 0 0 0 -0.2006 0.6363 -2.2897 H 0 0 0 0 0 0 1.1653 0.2541 -0.2437 H 0 0 0 0 0 0 0.5286 1.3508 1.8986 H 0 0 0 0 0 0 -1.4749 2.8178 1.9992 H 0 0 0 0 0 0 -5.8981 7.8464 0.4286 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 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 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 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 27 45 1 0 0 0 M END > ZINC00714392 > 11_S_17_9_13_12 > 14_R_27_16_13_15 > -18.263 > 0.00010319 > 1 > 11_S_17_9_13_12 > 14_R_27_16_13_15 $$$$ ZINC00714393 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1872 4.5806 -1.2620 C 0 0 0 0 0 0 -2.6419 3.7878 -2.4761 C 0 0 0 0 0 0 -3.4916 4.4067 -3.4179 C 0 0 0 0 0 0 -3.9295 3.7034 -4.5544 C 0 0 0 0 0 0 -3.5234 2.3728 -4.7542 C 0 0 0 0 0 0 -2.6765 1.7470 -3.8207 C 0 0 0 0 0 0 -2.2182 2.4502 -2.6798 C 0 0 0 0 0 0 -1.3811 1.8488 -1.7002 N 0 0 0 0 0 0 -0.5270 0.8190 -1.8272 C 0 0 0 0 0 0 -0.2775 0.2569 -2.8925 O 0 0 0 0 0 0 0.2102 0.3980 -0.5391 C 0 0 1 0 0 0 -0.5005 0.3850 0.2894 H 0 0 0 0 0 0 0.8897 -0.9758 -0.6572 C 0 0 0 0 0 0 2.2762 -0.6625 -1.2027 C 0 0 1 0 0 0 2.2359 -0.6010 -2.2923 H 0 0 0 0 0 0 2.6121 0.7083 -0.6055 C 0 0 0 0 0 0 1.3225 1.3119 -0.2646 N 0 0 0 0 0 0 1.1357 2.5821 0.2682 C 0 0 0 0 0 0 0.0379 3.0615 0.5600 O 0 0 0 0 0 0 2.3214 3.2166 0.3987 O 0 0 0 0 0 0 2.3592 4.5177 0.8335 C 0 0 0 0 0 0 1.9358 5.5754 -0.0026 C 0 0 0 0 0 0 2.0117 6.9081 0.4469 C 0 0 0 0 0 0 2.5234 7.1913 1.7282 C 0 0 0 0 0 0 2.9641 6.1416 2.5575 C 0 0 0 0 0 0 2.8878 4.8086 2.1083 C 0 0 0 0 0 0 3.2028 -1.6488 -0.8029 O 0 0 0 0 0 0 -5.1875 4.6344 -5.9403 I 0 0 0 0 0 0 -1.1048 4.7098 -1.2776 H 0 0 0 0 0 0 -2.6400 5.5720 -1.2388 H 0 0 0 0 0 0 -2.4634 4.0691 -0.3395 H 0 0 0 0 0 0 -3.8148 5.4274 -3.2759 H 0 0 0 0 0 0 -3.8636 1.8293 -5.6231 H 0 0 0 0 0 0 -2.3942 0.7196 -3.9965 H 0 0 0 0 0 0 -1.3459 2.3148 -0.8017 H 0 0 0 0 0 0 0.9704 -1.4162 0.3376 H 0 0 0 0 0 0 0.3440 -1.6879 -1.2785 H 0 0 0 0 0 0 3.2010 0.6083 0.3083 H 0 0 0 0 0 0 3.1750 1.3238 -1.3091 H 0 0 0 0 0 0 1.5479 5.3649 -0.9887 H 0 0 0 0 0 0 1.6797 7.7133 -0.1925 H 0 0 0 0 0 0 2.5823 8.2140 2.0731 H 0 0 0 0 0 0 3.3627 6.3587 3.5380 H 0 0 0 0 0 0 3.2318 4.0069 2.7455 H 0 0 0 0 0 0 4.0107 -1.5186 -1.2771 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 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 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 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 27 45 1 0 0 0 M END > ZINC00714393 > 11_R_17_9_13_12 > 14_S_27_16_13_15 > -18.263 > 6.37503e-05 > 1 > 11_R_17_9_13_12 > 14_S_27_16_13_15 $$$$ ZINC00714394 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.6535 3.6525 0.7093 C 0 0 0 0 0 0 -1.2444 3.1615 0.4221 C 0 0 0 0 0 0 -0.1753 4.0818 0.4663 C 0 0 0 0 0 0 1.1409 3.6595 0.2059 C 0 0 0 0 0 0 1.3958 2.3130 -0.1058 C 0 0 0 0 0 0 0.3363 1.3880 -0.1530 C 0 0 0 0 0 0 -0.9908 1.7995 0.1218 C 0 0 0 0 0 0 -2.0953 0.9063 0.0598 N 0 0 0 0 0 0 -2.1139 -0.4283 0.2125 C 0 0 0 0 0 0 -1.1310 -1.1124 0.4953 O 0 0 0 0 0 0 -3.4913 -1.1058 0.0694 C 0 0 2 0 0 0 -4.2015 -0.4255 -0.4025 H 0 0 0 0 0 0 -4.0170 -1.5524 1.4427 C 0 0 0 0 0 0 -4.8334 -2.8005 1.1544 C 0 0 1 0 0 0 -5.8557 -2.5089 0.9066 H 0 0 0 0 0 0 -4.1737 -3.4271 -0.0749 C 0 0 0 0 0 0 -3.4595 -2.3353 -0.7369 N 0 0 0 0 0 0 -2.8487 -2.4300 -1.9888 C 0 0 0 0 0 0 -2.3744 -1.4863 -2.6219 O 0 0 0 0 0 0 -2.8831 -3.7126 -2.4254 O 0 0 0 0 0 0 -2.2829 -4.0709 -3.6086 C 0 0 0 0 0 0 -3.0680 -4.6590 -4.6221 C 0 0 0 0 0 0 -2.4775 -5.0659 -5.8348 C 0 0 0 0 0 0 -1.0942 -4.8955 -6.0371 C 0 0 0 0 0 0 -0.3014 -4.3220 -5.0243 C 0 0 0 0 0 0 -0.8920 -3.9162 -3.8116 C 0 0 0 0 0 0 -4.8432 -3.6663 2.2675 O 0 0 0 0 0 0 2.7135 5.0351 0.2749 I 0 0 0 0 0 0 -3.2846 3.5383 -0.1723 H 0 0 0 0 0 0 -3.0936 3.0899 1.5333 H 0 0 0 0 0 0 -2.6579 4.7065 0.9886 H 0 0 0 0 0 0 -0.3554 5.1207 0.7002 H 0 0 0 0 0 0 2.4044 1.9878 -0.3135 H 0 0 0 0 0 0 0.5629 0.3645 -0.4132 H 0 0 0 0 0 0 -2.9910 1.3371 -0.0907 H 0 0 0 0 0 0 -3.1858 -1.8107 2.1036 H 0 0 0 0 0 0 -4.5986 -0.7787 1.9440 H 0 0 0 0 0 0 -4.9080 -3.8974 -0.7310 H 0 0 0 0 0 0 -3.4411 -4.1829 0.2158 H 0 0 0 0 0 0 -4.1284 -4.7961 -4.4700 H 0 0 0 0 0 0 -3.0857 -5.5099 -6.6094 H 0 0 0 0 0 0 -0.6406 -5.2063 -6.9674 H 0 0 0 0 0 0 0.7604 -4.1921 -5.1756 H 0 0 0 0 0 0 -0.2769 -3.4778 -3.0384 H 0 0 0 0 0 0 -5.3271 -4.4491 2.0501 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 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 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 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 27 45 1 0 0 0 M END > ZINC00714394 > 11_S_17_9_13_12 > 14_S_27_16_13_15 > -10.4915 > 0.000130055 > 1 > 11_S_17_9_13_12 > 14_S_27_16_13_15 $$$$ ZINC00716910 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.6674 -4.5082 -0.2198 C 0 0 0 0 0 0 2.8625 -4.1799 1.1377 C 0 0 0 0 0 0 1.8729 -3.4590 1.8364 C 0 0 0 0 0 0 0.6940 -3.0689 1.1709 C 0 0 0 0 0 0 0.4929 -3.3990 -0.1838 C 0 0 0 0 0 0 1.4838 -4.1200 -0.8807 C 0 0 0 0 0 0 -0.5591 -2.1406 2.0545 S 0 0 0 0 0 0 -0.4072 -2.4051 3.4927 O 0 0 0 0 0 0 -1.8500 -2.3423 1.3804 O 0 0 0 0 0 0 -0.0780 -0.4995 1.7747 N 0 0 0 0 0 0 -0.3189 0.0740 0.4354 C 0 0 0 0 0 0 -0.2473 1.6094 0.4498 C 0 0 0 0 0 0 1.0692 2.1031 1.0684 C 0 0 0 0 0 0 1.1520 1.5486 2.4985 C 0 0 0 0 0 0 1.0969 0.0124 2.5081 C 0 0 0 0 0 0 1.1397 3.6344 1.0657 C 0 0 0 0 0 0 0.2895 4.2891 1.6659 O 0 0 0 0 0 0 2.1560 4.1905 0.3880 N 0 0 0 0 0 0 2.3540 5.5269 0.2925 N 0 0 0 0 0 0 3.3663 5.9330 -0.3869 C 0 0 0 0 0 0 3.6716 7.3633 -0.5529 C 0 0 0 0 0 0 2.8621 8.3673 0.0299 C 0 0 0 0 0 0 3.1776 9.7295 -0.1452 C 0 0 0 0 0 0 4.3034 10.1002 -0.9032 C 0 0 0 0 0 0 5.1141 9.1087 -1.4864 C 0 0 0 0 0 0 4.7998 7.7458 -1.3122 C 0 0 0 0 0 0 4.7306 11.9380 -1.1403 Br 0 0 0 0 0 0 3.4247 -5.0654 -0.7535 H 0 0 0 0 0 0 3.7670 -4.4855 1.6442 H 0 0 0 0 0 0 2.0053 -3.2056 2.8785 H 0 0 0 0 0 0 -0.4220 -3.1000 -0.6750 H 0 0 0 0 0 0 1.3331 -4.3796 -1.9189 H 0 0 0 0 0 0 -1.3028 -0.2356 0.0793 H 0 0 0 0 0 0 0.4107 -0.3361 -0.2635 H 0 0 0 0 0 0 -0.3575 1.9926 -0.5655 H 0 0 0 0 0 0 -1.0951 2.0033 1.0145 H 0 0 0 0 0 0 1.9029 1.7078 0.4872 H 0 0 0 0 0 0 0.3285 1.9414 3.0987 H 0 0 0 0 0 0 2.0677 1.8871 2.9851 H 0 0 0 0 0 0 1.0616 -0.3385 3.5408 H 0 0 0 0 0 0 2.0018 -0.4054 2.0660 H 0 0 0 0 0 0 2.8254 3.6061 -0.0866 H 0 0 0 0 0 0 4.0329 5.2124 -0.8636 H 0 0 0 0 0 0 1.9931 8.0996 0.6155 H 0 0 0 0 0 0 2.5558 10.4911 0.3022 H 0 0 0 0 0 0 5.9774 9.3980 -2.0675 H 0 0 0 0 0 0 5.4332 6.9981 -1.7671 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00716910 > 7.29693 > 8.48532e-05 > 1 $$$$ ZINC00758635 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0828 -2.9886 0.5809 C 0 0 0 0 0 0 0.9508 -1.5074 0.9921 C 0 0 0 0 0 0 -0.5187 -1.0643 1.1340 C 0 0 0 0 0 0 -1.2830 -0.9969 -0.2073 C 0 0 2 0 0 0 -1.6408 -2.0092 -0.4028 H 0 0 0 0 0 0 -0.3600 -0.7424 -1.3950 C 0 0 0 0 0 0 -0.8923 -0.7058 -2.7022 C 0 0 0 0 0 0 -0.0668 -0.4229 -3.8090 C 0 0 0 0 0 0 1.3150 -0.2119 -3.6028 C 0 0 0 0 0 0 1.8568 -0.2854 -2.3046 C 0 0 0 0 0 0 1.0308 -0.5711 -1.2013 C 0 0 0 0 0 0 1.6125 -0.6783 0.0399 O 0 0 0 0 0 0 -0.6627 -0.3785 -5.1838 C 0 0 0 0 0 0 -1.5881 -1.1086 -5.5172 O 0 0 0 0 0 0 -0.1739 0.5454 -5.9998 N 0 0 0 0 0 0 -2.4695 -0.1076 -0.0891 N 0 0 0 0 0 0 -3.6614 -0.8236 0.3960 C 0 0 0 0 0 0 -4.4776 -1.4300 -0.7611 C 0 0 0 0 0 0 -5.6739 -2.2133 -0.2570 C 0 0 0 0 0 0 -6.9538 -1.6197 -0.2409 C 0 0 0 0 0 0 -8.0649 -2.3478 0.2280 C 0 0 0 0 0 0 -7.8997 -3.6707 0.6833 C 0 0 0 0 0 0 -6.6218 -4.2637 0.6715 C 0 0 0 0 0 0 -5.5105 -3.5373 0.2037 C 0 0 0 0 0 0 -4.2829 -4.1103 0.2067 F 0 0 0 0 0 0 -2.6102 1.1858 -0.5035 C 0 0 0 0 0 0 -3.7129 1.7294 -0.5917 O 0 0 0 0 0 0 -1.3889 2.0250 -0.7551 C 0 0 0 0 0 0 -0.5269 2.3699 0.3107 C 0 0 0 0 0 0 0.6144 3.1627 0.0808 C 0 0 0 0 0 0 0.8900 3.6376 -1.2149 C 0 0 0 0 0 0 0.0161 3.3293 -2.2747 C 0 0 0 0 0 0 -1.1236 2.5335 -2.0480 C 0 0 0 0 0 0 -1.9415 2.2506 -3.0910 F 0 0 0 0 0 0 1.7002 -1.2785 2.3136 C 0 0 0 0 0 0 2.1303 -3.2720 0.4753 H 0 0 0 0 0 0 0.6360 -3.6472 1.3259 H 0 0 0 0 0 0 0.5971 -3.1995 -0.3717 H 0 0 0 0 0 0 -0.5139 -0.0790 1.5915 H 0 0 0 0 0 0 -1.0493 -1.7044 1.8396 H 0 0 0 0 0 0 -1.9494 -0.8675 -2.8630 H 0 0 0 0 0 0 1.9718 -0.0193 -4.4379 H 0 0 0 0 0 0 2.9167 -0.1449 -2.1522 H 0 0 0 0 0 0 0.5264 1.1828 -5.6632 H 0 0 0 0 0 0 -0.5875 0.6308 -6.9132 H 0 0 0 0 0 0 -3.3655 -1.6131 1.0878 H 0 0 0 0 0 0 -4.2945 -0.1575 0.9861 H 0 0 0 0 0 0 -4.8218 -0.6460 -1.4374 H 0 0 0 0 0 0 -3.8565 -2.0949 -1.3629 H 0 0 0 0 0 0 -7.0862 -0.6044 -0.5877 H 0 0 0 0 0 0 -9.0442 -1.8905 0.2374 H 0 0 0 0 0 0 -8.7514 -4.2299 1.0421 H 0 0 0 0 0 0 -6.4888 -5.2764 1.0216 H 0 0 0 0 0 0 -0.7463 2.0421 1.3148 H 0 0 0 0 0 0 1.2739 3.4119 0.8999 H 0 0 0 0 0 0 1.7637 4.2471 -1.3937 H 0 0 0 0 0 0 0.2150 3.7021 -3.2678 H 0 0 0 0 0 0 1.6729 -0.2288 2.6076 H 0 0 0 0 0 0 1.2670 -1.8636 3.1252 H 0 0 0 0 0 0 2.7495 -1.5613 2.2239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 M END > ZINC00758635 > 4_R_16_6_3_5 > -7.0906 > 7.71353e-05 > 1 > 4_R_16_6_3_5 $$$$ ZINC00775798 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.1338 2.0330 3.4477 C 0 0 0 0 0 0 -2.9798 1.1922 2.8650 C 0 0 0 0 0 0 -3.0061 -0.2259 3.4694 C 0 0 0 0 0 0 -1.6626 1.8544 3.3092 C 0 0 0 0 0 0 -3.1396 1.0904 1.3454 C 0 0 0 0 0 0 -2.2939 1.3889 0.2309 C 0 0 0 0 0 0 -2.9891 1.0301 -0.8885 C 0 0 0 0 0 0 -4.1850 0.5148 -0.5133 O 0 0 0 0 0 0 -4.2708 0.5594 0.8844 N 0 0 0 0 0 0 -2.6926 1.0836 -2.3179 C 0 0 0 0 0 0 -2.0158 2.1843 -2.8838 C 0 0 0 0 0 0 -1.7176 2.2094 -4.2585 C 0 0 0 0 0 0 -2.0990 1.1405 -5.0928 C 0 0 0 0 0 0 -2.8067 0.0400 -4.5457 C 0 0 0 0 0 0 -3.0911 0.0261 -3.1615 C 0 0 0 0 0 0 -3.2441 -1.0984 -5.3699 N 0 3 0 0 0 0 -3.0764 -2.2227 -4.9085 O 0 0 0 0 0 0 -3.7940 -0.8710 -6.4414 O 0 5 0 0 0 0 -1.6390 1.2147 -6.7580 Cl 0 0 0 0 0 0 -0.9142 1.9542 0.2387 C 0 0 0 0 0 0 -0.6917 3.1014 0.6156 O 0 0 0 0 0 0 0.0252 1.1355 -0.2398 N 0 0 0 0 0 0 1.4444 1.4410 -0.3705 C 0 0 1 0 0 0 1.6668 2.3705 0.1582 H 0 0 0 0 0 0 2.3055 0.3349 0.2791 C 0 0 0 0 0 0 1.8689 -0.0282 1.6908 C 0 0 0 0 0 0 2.1874 0.8233 2.7698 C 0 0 0 0 0 0 1.7781 0.4939 4.0766 C 0 0 0 0 0 0 1.0471 -0.6869 4.3100 C 0 0 0 0 0 0 0.7275 -1.5395 3.2360 C 0 0 0 0 0 0 1.1381 -1.2121 1.9292 C 0 0 0 0 0 0 1.7641 1.6484 -1.8607 C 0 0 0 0 0 0 1.3280 0.5258 -2.6115 O 0 0 0 0 0 0 -5.1045 1.5813 3.2392 H 0 0 0 0 0 0 -4.0505 2.1355 4.5297 H 0 0 0 0 0 0 -4.1435 3.0356 3.0186 H 0 0 0 0 0 0 -2.2030 -0.8401 3.0610 H 0 0 0 0 0 0 -2.8885 -0.2043 4.5529 H 0 0 0 0 0 0 -3.9465 -0.7352 3.2548 H 0 0 0 0 0 0 -1.5970 2.8871 2.9679 H 0 0 0 0 0 0 -1.5764 1.8780 4.3956 H 0 0 0 0 0 0 -0.7937 1.3125 2.9374 H 0 0 0 0 0 0 -1.7179 3.0163 -2.2608 H 0 0 0 0 0 0 -1.1860 3.0517 -4.6770 H 0 0 0 0 0 0 -3.6211 -0.8178 -2.7418 H 0 0 0 0 0 0 -0.2498 0.2301 -0.5861 H 0 0 0 0 0 0 2.2782 -0.5658 -0.3358 H 0 0 0 0 0 0 3.3509 0.6447 0.3024 H 0 0 0 0 0 0 2.7414 1.7353 2.5997 H 0 0 0 0 0 0 2.0216 1.1500 4.8997 H 0 0 0 0 0 0 0.7314 -0.9381 5.3123 H 0 0 0 0 0 0 0.1669 -2.4457 3.4147 H 0 0 0 0 0 0 0.8864 -1.8728 1.1121 H 0 0 0 0 0 0 1.2623 2.5434 -2.2330 H 0 0 0 0 0 0 2.8349 1.7998 -2.0057 H 0 0 0 0 0 0 1.5822 0.6461 -3.5155 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 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 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 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00775798 > 23_S_22_32_25_24 > -6.95165 > 5.4286e-05 > 1 > 23_S_22_32_25_24 $$$$ ZINC00790045 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.7171 2.4601 0.6603 C 0 0 0 0 0 0 6.6826 1.4926 0.5421 O 0 0 0 0 0 0 7.0311 0.1552 0.5583 C 0 0 0 0 0 0 8.3635 -0.3135 0.6521 C 0 0 0 0 0 0 8.6420 -1.7009 0.6605 C 0 0 0 0 0 0 7.5881 -2.6338 0.5696 C 0 0 0 0 0 0 6.2559 -2.1650 0.4740 C 0 0 0 0 0 0 5.9767 -0.7777 0.4712 C 0 0 0 0 0 0 4.6732 -0.2205 0.3793 N 0 0 0 0 0 0 3.4696 -0.8060 0.2830 C 0 0 0 0 0 0 3.2633 -2.0161 0.3586 O 0 0 0 0 0 0 2.3205 0.1553 0.1677 C 0 0 0 0 0 0 1.0773 -0.1651 0.7569 C 0 0 0 0 0 0 -0.0146 0.7185 0.6491 C 0 0 0 0 0 0 0.1251 1.9270 -0.0591 C 0 0 0 0 0 0 1.3545 2.2481 -0.6653 C 0 0 0 0 0 0 2.4471 1.3649 -0.5574 C 0 0 0 0 0 0 7.9376 -3.9711 0.5767 O 0 0 0 0 0 0 6.8980 -4.9389 0.5191 C 0 0 0 0 0 0 9.9450 -2.2596 0.7518 N 0 0 0 0 0 0 11.1493 -1.6745 0.8392 C 0 0 0 0 0 0 11.3431 -0.4665 0.9603 O 0 0 0 0 0 0 12.3060 -2.6340 0.8784 C 0 0 0 0 0 0 12.2883 -3.8353 0.1288 C 0 0 0 0 0 0 13.3900 -4.7139 0.1667 C 0 0 0 0 0 0 14.5202 -4.3973 0.9433 C 0 0 0 0 0 0 14.5527 -3.1982 1.6788 C 0 0 0 0 0 0 13.4524 -2.3183 1.6419 C 0 0 0 0 0 0 16.0042 -5.5859 0.9919 Br 0 0 0 0 0 0 7.2799 3.4584 0.6482 H 0 0 0 0 0 0 8.2611 2.3512 1.5998 H 0 0 0 0 0 0 8.4186 2.3987 -0.1729 H 0 0 0 0 0 0 9.1716 0.3943 0.7165 H 0 0 0 0 0 0 5.4482 -2.8725 0.4013 H 0 0 0 0 0 0 4.6605 0.7883 0.3823 H 0 0 0 0 0 0 0.9621 -1.0954 1.2963 H 0 0 0 0 0 0 -0.9602 0.4657 1.1069 H 0 0 0 0 0 0 -0.7134 2.6031 -0.1442 H 0 0 0 0 0 0 1.4567 3.1702 -1.2194 H 0 0 0 0 0 0 3.3755 1.6216 -1.0472 H 0 0 0 0 0 0 6.3282 -4.8585 -0.4078 H 0 0 0 0 0 0 7.3331 -5.9377 0.5511 H 0 0 0 0 0 0 6.2200 -4.8487 1.3691 H 0 0 0 0 0 0 9.9529 -3.2682 0.7399 H 0 0 0 0 0 0 11.4400 -4.0894 -0.4906 H 0 0 0 0 0 0 13.3748 -5.6305 -0.4049 H 0 0 0 0 0 0 15.4242 -2.9529 2.2679 H 0 0 0 0 0 0 13.4874 -1.3947 2.2034 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 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 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 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00790045 > 5.76837 > 6.82116e-05 > 1 $$$$ ZINC00840980 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.4628 -0.2621 -0.2911 C 0 0 0 0 0 0 3.0282 0.1840 -0.1157 C 0 0 0 0 0 0 1.9786 -0.7493 -0.1049 C 0 0 0 0 0 0 0.6658 -0.2768 0.0586 C 0 0 0 0 0 0 0.4557 1.1082 0.2038 C 0 0 0 0 0 0 -0.8524 1.6033 0.3702 C 0 0 0 0 0 0 -1.0603 2.9847 0.5158 C 0 0 0 0 0 0 0.0347 3.8667 0.4941 C 0 0 0 0 0 0 1.3563 3.3797 0.3255 C 0 0 0 0 0 0 1.5764 1.9844 0.1790 C 0 0 0 0 0 0 2.8344 1.5069 0.0185 N 0 0 0 0 0 0 2.4661 4.2038 0.2971 O 0 0 0 0 0 0 2.2919 5.6111 0.3529 C 0 0 0 0 0 0 3.6357 6.3136 0.2104 C 0 0 0 0 0 0 4.3327 6.7757 1.3563 C 0 0 0 0 0 0 5.5890 7.3935 1.2188 C 0 0 0 0 0 0 6.1666 7.5467 -0.0530 C 0 0 0 0 0 0 5.4860 7.0876 -1.1974 C 0 0 0 0 0 0 4.2142 6.4724 -1.0770 C 0 0 0 0 0 0 3.3580 5.9081 -2.4773 Cl 0 0 0 0 0 0 6.3118 7.2928 -2.7841 S 0 0 0 0 0 0 5.4287 8.0634 -3.6705 O 0 0 0 0 0 0 7.6967 7.7335 -2.5578 O 0 0 0 0 0 0 6.3994 5.6909 -3.4105 N 0 0 2 0 0 0 7.2903 4.7011 -2.7921 C 0 0 0 0 0 0 7.9371 3.9559 -3.9634 C 0 0 0 0 0 0 6.9031 4.0969 -5.0745 C 0 0 1 0 0 0 6.0958 3.3776 -4.9229 H 0 0 0 0 0 0 6.3638 5.5084 -4.8616 C 0 0 0 0 0 0 7.4581 3.9210 -6.3602 O 0 0 0 0 0 0 3.6927 6.5985 2.9526 Cl 0 0 0 0 0 0 4.7126 -0.3076 -1.3508 H 0 0 0 0 0 0 5.1478 0.4344 0.1938 H 0 0 0 0 0 0 4.6186 -1.2482 0.1458 H 0 0 0 0 0 0 2.1734 -1.8063 -0.2196 H 0 0 0 0 0 0 -0.1638 -0.9680 0.0721 H 0 0 0 0 0 0 -1.6964 0.9290 0.3873 H 0 0 0 0 0 0 -2.0621 3.3716 0.6448 H 0 0 0 0 0 0 -0.1685 4.9193 0.6115 H 0 0 0 0 0 0 1.6242 5.9460 -0.4416 H 0 0 0 0 0 0 1.8051 5.8898 1.2864 H 0 0 0 0 0 0 6.1147 7.7431 2.0960 H 0 0 0 0 0 0 7.1351 8.0150 -0.1544 H 0 0 0 0 0 0 8.0389 5.1791 -2.1584 H 0 0 0 0 0 0 6.6953 4.0293 -2.1722 H 0 0 0 0 0 0 8.8630 4.4605 -4.2454 H 0 0 0 0 0 0 8.1746 2.9189 -3.7254 H 0 0 0 0 0 0 5.3538 5.6470 -5.2493 H 0 0 0 0 0 0 7.0125 6.2531 -5.3273 H 0 0 0 0 0 0 7.7144 3.0174 -6.4634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 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 14 1 0 0 0 13 40 1 0 0 0 13 41 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 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00840980 > 27_S_30_29_26_28 > 7.38183 > 0.000158315 > 1 > 24_R_21_29_25 > 27_S_30_29_26_28 $$$$ ZINC00849601 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.2256 5.3428 1.0906 C 0 0 0 0 0 0 -1.2280 4.4044 1.7323 C 0 0 0 0 0 0 -2.4401 4.1036 1.0871 C 0 0 0 0 0 0 -3.3875 3.2475 1.6847 C 0 0 0 0 0 0 -3.1177 2.6662 2.9583 C 0 0 0 0 0 0 -1.8899 2.9798 3.6062 C 0 0 0 0 0 0 -0.9596 3.8393 2.9902 C 0 0 0 0 0 0 -1.4723 2.3913 5.1788 Cl 0 0 0 0 0 0 -4.3167 1.6089 3.8320 S 0 0 0 0 0 0 -5.5394 1.3985 3.0437 O 0 0 0 0 0 0 -3.6338 0.4490 4.4201 O 0 0 0 0 0 0 -4.8086 2.6147 5.1360 N 0 0 1 0 0 0 -5.6378 3.6548 4.7389 N 0 0 0 0 0 0 -5.0990 4.9193 4.5433 C 0 0 0 0 0 0 -3.9178 5.3250 5.0623 C 0 0 0 0 0 0 -3.3312 6.6308 4.7244 C 0 0 0 0 0 0 -2.2936 7.0424 5.2368 O 0 0 0 0 0 0 -4.0109 7.4649 3.6407 C 0 0 0 0 0 0 -5.5382 7.2773 3.6623 C 0 0 2 0 0 0 -5.8927 7.6725 4.6164 H 0 0 0 0 0 0 -5.9362 5.7867 3.6132 C 0 0 0 0 0 0 -6.2102 8.0762 2.5544 C 0 0 0 0 0 0 -5.9222 7.8112 1.1983 C 0 0 0 0 0 0 -6.5483 8.5517 0.1768 C 0 0 0 0 0 0 -7.4752 9.5742 0.4969 C 0 0 0 0 0 0 -7.7560 9.8336 1.8524 C 0 0 0 0 0 0 -7.1320 9.0937 2.8750 C 0 0 0 0 0 0 -8.1332 10.3463 -0.4351 O 0 0 0 0 0 0 -7.8788 10.0988 -1.8098 C 0 0 0 0 0 0 -4.8488 3.0117 0.7916 Cl 0 0 0 0 0 0 0.7938 4.9929 1.2579 H 0 0 0 0 0 0 -0.3176 6.3422 1.5177 H 0 0 0 0 0 0 -0.3819 5.4153 0.0137 H 0 0 0 0 0 0 -2.6605 4.5403 0.1231 H 0 0 0 0 0 0 -0.0380 4.0755 3.5041 H 0 0 0 0 0 0 -5.2292 2.0313 5.8600 H 0 0 0 0 0 0 -6.4603 3.4222 4.1870 H 0 0 0 0 0 0 -3.3423 4.6892 5.7192 H 0 0 0 0 0 0 -3.7566 8.5150 3.7863 H 0 0 0 0 0 0 -3.5986 7.1656 2.6779 H 0 0 0 0 0 0 -5.7944 5.3982 2.6039 H 0 0 0 0 0 0 -6.9981 5.6780 3.8404 H 0 0 0 0 0 0 -5.2203 7.0351 0.9312 H 0 0 0 0 0 0 -6.3006 8.3147 -0.8462 H 0 0 0 0 0 0 -8.4609 10.6111 2.1082 H 0 0 0 0 0 0 -7.3688 9.3159 3.9053 H 0 0 0 0 0 0 -6.8301 10.2681 -2.0577 H 0 0 0 0 0 0 -8.1580 9.0822 -2.0901 H 0 0 0 0 0 0 -8.4745 10.7824 -2.4145 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 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 8 1 0 0 0 7 35 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 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 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 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00849601 > 19_S_22_18_21_20 > 26.2136 > 0.000136398 > 1 > 12_R_9_13_36 > 19_S_22_18_21_20 $$$$ ZINC00852520 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.9568 -9.8329 -3.7916 C 0 0 0 0 0 0 1.2954 -8.4690 -3.6887 C 0 0 0 0 0 0 0.7636 -7.5277 -4.5982 C 0 0 0 0 0 0 -0.0915 -7.9758 -5.6324 C 0 0 0 0 0 0 -0.4291 -9.3384 -5.7345 C 0 0 0 0 0 0 0.0903 -10.2666 -4.8132 C 0 0 0 0 0 0 -1.5904 -9.9221 -7.1226 Br 0 0 0 0 0 0 1.1473 -6.0812 -4.4837 C 0 0 0 0 0 0 2.2574 -5.7670 -4.0612 O 0 0 0 0 0 0 0.1640 -5.2170 -4.7893 N 0 0 0 0 0 0 0.1809 -3.7958 -4.8115 C 0 0 0 0 0 0 -1.0691 -3.1384 -4.8617 C 0 0 0 0 0 0 -1.1361 -1.7315 -4.9025 C 0 0 0 0 0 0 0.0507 -0.9761 -4.8997 C 0 0 0 0 0 0 1.3034 -1.6160 -4.8625 C 0 0 0 0 0 0 1.3699 -3.0230 -4.8206 C 0 0 0 0 0 0 -0.0509 0.8144 -4.9562 S 0 0 0 0 0 0 -1.0986 1.1960 -5.9145 O 0 0 0 0 0 0 1.3018 1.3774 -5.0769 O 0 0 0 0 0 0 -0.6485 1.2515 -3.4157 N 0 0 0 0 0 0 -0.0673 0.8921 -2.2054 C 0 0 0 0 0 0 0.6689 -0.0833 -2.0809 O 0 0 0 0 0 0 -0.4043 1.8182 -1.0257 C 0 0 0 0 0 0 -0.0369 1.1892 0.3378 C 0 0 0 0 0 0 -0.3781 2.1307 1.5056 C 0 0 0 0 0 0 0.3065 3.4958 1.3349 C 0 0 0 0 0 0 -0.0522 4.1340 -0.0163 C 0 0 0 0 0 0 0.2841 3.1924 -1.1859 C 0 0 0 0 0 0 1.3654 -10.5457 -3.0897 H 0 0 0 0 0 0 1.9683 -8.1407 -2.9074 H 0 0 0 0 0 0 -0.4853 -7.2878 -6.3660 H 0 0 0 0 0 0 -0.1707 -11.3115 -4.8973 H 0 0 0 0 0 0 -0.7191 -5.6527 -4.9966 H 0 0 0 0 0 0 -1.9893 -3.7045 -4.8648 H 0 0 0 0 0 0 -2.0884 -1.2232 -4.9406 H 0 0 0 0 0 0 2.2075 -1.0245 -4.8584 H 0 0 0 0 0 0 2.3470 -3.4822 -4.7990 H 0 0 0 0 0 0 -1.1868 2.1084 -3.4867 H 0 0 0 0 0 0 -1.4846 1.9681 -1.0394 H 0 0 0 0 0 0 -0.5579 0.2391 0.4656 H 0 0 0 0 0 0 1.0293 0.9557 0.3635 H 0 0 0 0 0 0 -1.4589 2.2661 1.5669 H 0 0 0 0 0 0 -0.0715 1.6774 2.4493 H 0 0 0 0 0 0 1.3885 3.3738 1.4066 H 0 0 0 0 0 0 0.0188 4.1614 2.1497 H 0 0 0 0 0 0 0.4829 5.0775 -0.1334 H 0 0 0 0 0 0 -1.1149 4.3799 -0.0344 H 0 0 0 0 0 0 1.3658 3.0549 -1.2412 H 0 0 0 0 0 0 -0.0083 3.6639 -2.1250 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 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 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 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 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00852520 > -17.0764 > 0.000107993 > 1 $$$$ ZINC00857667 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2972 2.3608 1.6796 C 0 0 0 0 0 0 -6.0987 1.3551 0.6514 N 0 0 0 0 0 0 -7.0203 0.7119 -0.1598 C 0 0 0 0 0 0 -6.3244 -0.1672 -0.9482 C 0 0 0 0 0 0 -4.9543 0.0203 -0.5794 C 0 0 0 0 0 0 -4.8375 0.9369 0.3845 N 0 0 0 0 0 0 -3.8036 -0.7297 -1.1981 C 0 0 0 0 0 0 -3.9328 -1.4440 -2.1905 O 0 0 0 0 0 0 -2.6541 -0.5197 -0.5413 N 0 0 0 0 0 0 -1.3428 -1.0146 -0.7633 C 0 0 0 0 0 0 -1.0058 -1.9456 -1.7755 C 0 0 0 0 0 0 0.3234 -2.3830 -1.9203 C 0 0 0 0 0 0 1.3218 -1.8970 -1.0580 C 0 0 0 0 0 0 0.9925 -0.9734 -0.0484 C 0 0 0 0 0 0 -0.3430 -0.5249 0.1079 C 0 0 0 0 0 0 -0.7428 0.3770 1.0745 O 0 0 0 0 0 0 0.2383 0.8910 1.9630 C 0 0 0 0 0 0 -7.0358 -1.3922 -2.2359 Br 0 0 0 0 0 0 -8.4966 0.9097 -0.1129 C 0 0 0 0 0 0 -9.0241 1.3655 0.9015 O 0 0 0 0 0 0 -9.1659 0.6481 -1.2471 N 0 0 0 0 0 0 -10.5490 0.7330 -1.5581 C 0 0 0 0 0 0 -11.5503 1.1777 -0.6606 C 0 0 0 0 0 0 -12.8963 1.2203 -1.0678 C 0 0 0 0 0 0 -13.2517 0.8218 -2.3684 C 0 0 0 0 0 0 -12.2611 0.3799 -3.2652 C 0 0 0 0 0 0 -10.9023 0.3320 -2.8665 C 0 0 0 0 0 0 -9.8741 -0.0842 -3.6885 O 0 0 0 0 0 0 -10.2020 -0.6060 -4.9675 C 0 0 0 0 0 0 -6.8898 3.1850 1.2820 H 0 0 0 0 0 0 -6.8251 1.9201 2.5258 H 0 0 0 0 0 0 -5.3397 2.7521 2.0258 H 0 0 0 0 0 0 -2.7499 0.1229 0.2357 H 0 0 0 0 0 0 -1.7455 -2.3422 -2.4537 H 0 0 0 0 0 0 0.5741 -3.0933 -2.6950 H 0 0 0 0 0 0 2.3422 -2.2341 -1.1704 H 0 0 0 0 0 0 1.7855 -0.6244 0.5944 H 0 0 0 0 0 0 1.0140 1.4394 1.4267 H 0 0 0 0 0 0 -0.2346 1.5852 2.6576 H 0 0 0 0 0 0 0.6975 0.0967 2.5530 H 0 0 0 0 0 0 -8.6088 0.2746 -2.0056 H 0 0 0 0 0 0 -11.3189 1.4908 0.3454 H 0 0 0 0 0 0 -13.6560 1.5597 -0.3784 H 0 0 0 0 0 0 -14.2859 0.8557 -2.6795 H 0 0 0 0 0 0 -12.5702 0.0850 -4.2559 H 0 0 0 0 0 0 -9.2903 -0.9406 -5.4624 H 0 0 0 0 0 0 -10.8686 -1.4661 -4.8893 H 0 0 0 0 0 0 -10.6618 0.1530 -5.6015 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 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 4 18 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 33 1 0 0 0 10 15 2 0 0 0 10 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 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 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00857667 > 27.5232 > 5.38625e-05 > 1 $$$$ ZINC00861973 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1448 -0.5161 -0.4135 C 0 0 0 0 0 0 -2.4087 0.9588 -0.1604 C 0 0 0 0 0 0 -3.7426 1.4148 -0.0918 C 0 0 0 0 0 0 -4.0210 2.7739 0.1404 C 0 0 0 0 0 0 -2.9654 3.6860 0.3107 C 0 0 0 0 0 0 -1.6321 3.2407 0.2448 C 0 0 0 0 0 0 -1.3402 1.8771 -0.0029 C 0 0 0 0 0 0 -0.0100 1.3775 -0.0515 N 0 0 0 0 0 0 1.1288 2.0281 -0.3427 C 0 0 0 0 0 0 1.1906 3.2095 -0.6807 O 0 0 0 0 0 0 2.4189 1.1859 -0.2927 C 0 0 1 0 0 0 2.2359 0.2424 0.2231 H 0 0 0 0 0 0 2.9458 0.9194 -1.7116 C 0 0 0 0 0 0 4.4546 0.8440 -1.5522 C 0 0 2 0 0 0 4.7362 -0.1796 -1.2982 H 0 0 0 0 0 0 4.7713 1.7629 -0.3716 C 0 0 0 0 0 0 3.5311 1.8535 0.3993 N 0 0 0 0 0 0 3.4197 2.4657 1.6478 C 0 0 0 0 0 0 2.4307 2.4390 2.3793 O 0 0 0 0 0 0 4.5706 3.0722 1.9676 O 0 0 0 0 0 0 4.6596 3.7878 3.1871 C 0 0 0 0 0 0 6.0197 4.4352 3.3619 C 0 0 0 0 0 0 6.7018 4.3296 4.5920 C 0 0 0 0 0 0 7.9591 4.9434 4.7588 C 0 0 0 0 0 0 8.5358 5.6686 3.6979 C 0 0 0 0 0 0 7.8544 5.7820 2.4706 C 0 0 0 0 0 0 6.5974 5.1684 2.3038 C 0 0 0 0 0 0 5.1094 1.2362 -2.7382 O 0 0 0 0 0 0 -6.0023 3.4333 0.2396 I 0 0 0 0 0 0 -1.6403 -0.9660 0.4419 H 0 0 0 0 0 0 -3.0733 -1.0633 -0.5791 H 0 0 0 0 0 0 -1.5216 -0.6463 -1.2989 H 0 0 0 0 0 0 -4.5647 0.7256 -0.2166 H 0 0 0 0 0 0 -3.1765 4.7286 0.4963 H 0 0 0 0 0 0 -0.8441 3.9634 0.3975 H 0 0 0 0 0 0 0.0886 0.3933 0.1285 H 0 0 0 0 0 0 2.5263 0.0163 -2.1551 H 0 0 0 0 0 0 2.6948 1.7515 -2.3740 H 0 0 0 0 0 0 5.6010 1.3817 0.2260 H 0 0 0 0 0 0 5.0303 2.7670 -0.7134 H 0 0 0 0 0 0 3.8956 4.5663 3.2139 H 0 0 0 0 0 0 4.4651 3.1124 4.0216 H 0 0 0 0 0 0 6.2636 3.7774 5.4107 H 0 0 0 0 0 0 8.4806 4.8595 5.7014 H 0 0 0 0 0 0 9.4996 6.1403 3.8264 H 0 0 0 0 0 0 8.2942 6.3412 1.6573 H 0 0 0 0 0 0 6.0749 5.2591 1.3619 H 0 0 0 0 0 0 6.0441 1.2221 -2.5960 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 29 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 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 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 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861973 > 11_R_17_9_13_12 > 14_R_28_16_13_15 > -22.5781 > 6.68655e-05 > 1 > 11_R_17_9_13_12 > 14_R_28_16_13_15 $$$$ ZINC00861974 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5657 10.8958 0.4020 C 0 0 0 0 0 0 -2.6440 11.5598 -0.4377 C 0 0 0 0 0 0 -3.6154 12.3584 0.2028 C 0 0 0 0 0 0 -4.6293 12.9851 -0.5438 C 0 0 0 0 0 0 -4.6754 12.8202 -1.9388 C 0 0 0 0 0 0 -3.7109 12.0259 -2.5865 C 0 0 0 0 0 0 -2.6936 11.3790 -1.8430 C 0 0 0 0 0 0 -1.6852 10.5879 -2.4590 N 0 0 0 0 0 0 -1.7144 9.9362 -3.6337 C 0 0 0 0 0 0 -2.7081 9.8570 -4.3547 O 0 0 0 0 0 0 -0.4136 9.2063 -4.0254 C 0 0 2 0 0 0 0.4383 9.8502 -3.7991 H 0 0 0 0 0 0 -0.3758 8.8034 -5.5085 C 0 0 0 0 0 0 -1.0126 7.4208 -5.5381 C 0 0 2 0 0 0 -2.0983 7.5183 -5.6031 H 0 0 0 0 0 0 -0.6161 6.7981 -4.1954 C 0 0 0 0 0 0 -0.3094 7.9283 -3.3165 N 0 0 0 0 0 0 0.0615 7.8369 -1.9809 C 0 0 0 0 0 0 0.3319 8.7944 -1.2547 O 0 0 0 0 0 0 0.0716 6.5593 -1.5867 O 0 0 0 0 0 0 0.4197 6.2496 -0.2484 C 0 0 0 0 0 0 0.3094 4.7642 0.0349 C 0 0 0 0 0 0 1.3414 4.0973 0.7276 C 0 0 0 0 0 0 1.2325 2.7203 1.0051 C 0 0 0 0 0 0 0.0894 2.0068 0.5953 C 0 0 0 0 0 0 -0.9462 2.6707 -0.0907 C 0 0 0 0 0 0 -0.8374 4.0475 -0.3682 C 0 0 0 0 0 0 -0.5235 6.6712 -6.6292 O 0 0 0 0 0 0 -6.0611 14.1647 0.4197 I 0 0 0 0 0 0 -0.5730 11.1910 0.0611 H 0 0 0 0 0 0 -1.6511 11.1715 1.4532 H 0 0 0 0 0 0 -1.6490 9.8108 0.3343 H 0 0 0 0 0 0 -3.5910 12.4969 1.2737 H 0 0 0 0 0 0 -5.4495 13.3053 -2.5145 H 0 0 0 0 0 0 -3.7666 11.9310 -3.6608 H 0 0 0 0 0 0 -0.8587 10.4110 -1.9020 H 0 0 0 0 0 0 -0.8750 9.5108 -6.1727 H 0 0 0 0 0 0 0.6646 8.7421 -5.8310 H 0 0 0 0 0 0 0.2799 6.1822 -4.2931 H 0 0 0 0 0 0 -1.4152 6.1754 -3.7902 H 0 0 0 0 0 0 -0.2382 6.7844 0.4382 H 0 0 0 0 0 0 1.4386 6.5861 -0.0510 H 0 0 0 0 0 0 2.2206 4.6383 1.0467 H 0 0 0 0 0 0 2.0259 2.2107 1.5330 H 0 0 0 0 0 0 0.0062 0.9506 0.8082 H 0 0 0 0 0 0 -1.8242 2.1240 -0.4035 H 0 0 0 0 0 0 -1.6345 4.5539 -0.8936 H 0 0 0 0 0 0 -1.0227 5.8709 -6.6971 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 29 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 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 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 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861974 > 11_S_17_9_13_12 > 14_R_28_16_13_15 > -29.7849 > 9.85532e-05 > 1 > 11_S_17_9_13_12 > 14_R_28_16_13_15 $$$$ ZINC00861975 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.9781 1.4883 0.4844 C 0 0 0 0 0 0 6.0550 0.1410 1.1826 C 0 0 0 0 0 0 7.2543 -0.2275 1.8288 C 0 0 0 0 0 0 7.3587 -1.4659 2.4873 C 0 0 0 0 0 0 6.2637 -2.3469 2.4997 C 0 0 0 0 0 0 5.0638 -1.9885 1.8578 C 0 0 0 0 0 0 4.9429 -0.7380 1.2035 C 0 0 0 0 0 0 3.7581 -0.3459 0.5217 N 0 0 0 0 0 0 2.4920 -0.7532 0.7132 C 0 0 0 0 0 0 2.1398 -1.5110 1.6160 O 0 0 0 0 0 0 1.4449 -0.1541 -0.2475 C 0 0 1 0 0 0 1.8515 -0.1504 -1.2604 H 0 0 0 0 0 0 0.1103 -0.9169 -0.2304 C 0 0 0 0 0 0 -0.6952 -0.2394 0.8697 C 0 0 1 0 0 0 -0.4418 -0.6821 1.8353 H 0 0 0 0 0 0 -0.2383 1.2223 0.8209 C 0 0 0 0 0 0 1.0759 1.1992 0.1757 N 0 0 0 0 0 0 1.8873 2.3045 -0.0465 C 0 0 0 0 0 0 2.9853 2.2754 -0.6041 O 0 0 0 0 0 0 1.3144 3.4090 0.4431 O 0 0 0 0 0 0 1.9872 4.6503 0.3229 C 0 0 0 0 0 0 1.2226 5.7748 0.9938 C 0 0 0 0 0 0 1.0490 7.0071 0.3300 C 0 0 0 0 0 0 0.3523 8.0578 0.9590 C 0 0 0 0 0 0 -0.1687 7.8813 2.2556 C 0 0 0 0 0 0 0.0085 6.6545 2.9243 C 0 0 0 0 0 0 0.7051 5.6039 2.2954 C 0 0 0 0 0 0 -2.0788 -0.3656 0.6227 O 0 0 0 0 0 0 9.1419 -1.9971 3.4403 I 0 0 0 0 0 0 5.2244 2.1172 0.9590 H 0 0 0 0 0 0 6.9302 2.0174 0.5303 H 0 0 0 0 0 0 5.7173 1.3651 -0.5671 H 0 0 0 0 0 0 8.1051 0.4378 1.8251 H 0 0 0 0 0 0 6.3439 -3.3007 2.9996 H 0 0 0 0 0 0 4.2463 -2.6939 1.8741 H 0 0 0 0 0 0 3.8588 0.4116 -0.1421 H 0 0 0 0 0 0 0.2161 -1.9916 -0.0733 H 0 0 0 0 0 0 -0.3854 -0.7820 -1.1928 H 0 0 0 0 0 0 -0.9123 1.8283 0.2124 H 0 0 0 0 0 0 -0.1919 1.6618 1.8186 H 0 0 0 0 0 0 2.9757 4.5812 0.7794 H 0 0 0 0 0 0 2.1322 4.8841 -0.7329 H 0 0 0 0 0 0 1.4473 7.1506 -0.6642 H 0 0 0 0 0 0 0.2176 8.9999 0.4472 H 0 0 0 0 0 0 -0.7032 8.6873 2.7378 H 0 0 0 0 0 0 -0.3894 6.5194 3.9198 H 0 0 0 0 0 0 0.8403 4.6644 2.8120 H 0 0 0 0 0 0 -2.5531 -0.0491 1.3772 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 29 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 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 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 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861975 > 11_R_17_9_13_12 > 14_S_28_16_13_15 > -29.7849 > 0.000110404 > 1 > 11_R_17_9_13_12 > 14_S_28_16_13_15 $$$$ ZINC00861976 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5003 3.6131 -0.6214 C 0 0 0 0 0 0 1.1957 2.1629 -0.2846 C 0 0 0 0 0 0 -0.1491 1.7368 -0.2416 C 0 0 0 0 0 0 -0.4649 0.4011 0.0662 C 0 0 0 0 0 0 0.5638 -0.5170 0.3385 C 0 0 0 0 0 0 1.9077 -0.1014 0.2989 C 0 0 0 0 0 0 2.2376 1.2375 -0.0242 C 0 0 0 0 0 0 3.5789 1.7085 -0.0501 N 0 0 0 0 0 0 4.7145 1.0196 -0.2516 C 0 0 0 0 0 0 4.7650 -0.1823 -0.5097 O 0 0 0 0 0 0 6.0189 1.8395 -0.2030 C 0 0 2 0 0 0 5.8352 2.8180 0.2428 H 0 0 0 0 0 0 6.6074 2.0030 -1.6133 C 0 0 0 0 0 0 8.1099 2.0612 -1.3971 C 0 0 1 0 0 0 8.4025 3.0938 -1.1984 H 0 0 0 0 0 0 8.3600 1.2158 -0.1476 C 0 0 0 0 0 0 7.0884 1.1984 0.5758 N 0 0 0 0 0 0 6.9146 0.6713 1.8557 C 0 0 0 0 0 0 5.8979 0.7639 2.5426 O 0 0 0 0 0 0 8.0389 0.0661 2.2610 O 0 0 0 0 0 0 8.0642 -0.5697 3.5269 C 0 0 0 0 0 0 9.4024 -1.2289 3.7990 C 0 0 0 0 0 0 10.0063 -2.0403 2.8152 C 0 0 0 0 0 0 11.2426 -2.6645 3.0728 C 0 0 0 0 0 0 11.8768 -2.4835 4.3173 C 0 0 0 0 0 0 11.2736 -1.6799 5.3044 C 0 0 0 0 0 0 10.0370 -1.0555 5.0467 C 0 0 0 0 0 0 8.8032 1.5803 -2.5273 O 0 0 0 0 0 0 -2.4619 -0.2142 0.1262 I 0 0 0 0 0 0 1.9795 4.1086 0.2232 H 0 0 0 0 0 0 2.1609 3.6736 -1.4869 H 0 0 0 0 0 0 0.5907 4.1650 -0.8601 H 0 0 0 0 0 0 -0.9510 2.4312 -0.4444 H 0 0 0 0 0 0 0.3237 -1.5413 0.5822 H 0 0 0 0 0 0 2.6737 -0.8269 0.5303 H 0 0 0 0 0 0 3.6907 2.7004 0.0698 H 0 0 0 0 0 0 6.3658 1.1340 -2.2303 H 0 0 0 0 0 0 6.2249 2.8827 -2.1311 H 0 0 0 0 0 0 9.1730 1.6200 0.4578 H 0 0 0 0 0 0 8.6114 0.1869 -0.4128 H 0 0 0 0 0 0 7.8507 0.1623 4.3073 H 0 0 0 0 0 0 7.2836 -1.3306 3.5725 H 0 0 0 0 0 0 9.5200 -2.1829 1.8604 H 0 0 0 0 0 0 11.7026 -3.2837 2.3162 H 0 0 0 0 0 0 12.8246 -2.9633 4.5155 H 0 0 0 0 0 0 11.7588 -1.5440 6.2602 H 0 0 0 0 0 0 9.5781 -0.4429 5.8093 H 0 0 0 0 0 0 9.7316 1.5866 -2.3480 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 29 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 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 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 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00861976 > 11_S_17_9_13_12 > 14_S_28_16_13_15 > -22.5781 > 7.10666e-05 > 1 > 11_S_17_9_13_12 > 14_S_28_16_13_15 $$$$ ZINC00862728 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2658 2.9393 3.6699 C 0 0 0 0 0 0 1.9454 2.1001 2.4297 C 0 0 0 0 0 0 0.6239 2.3863 2.0002 O 0 0 0 0 0 0 0.1700 1.8562 0.8520 C 0 0 0 0 0 0 0.8630 1.1114 0.1600 O 0 0 0 0 0 0 -1.1966 2.2606 0.5028 C 0 0 0 0 0 0 -1.8189 2.0470 -0.7780 C 0 0 0 0 0 0 -1.4154 1.4428 -1.9967 C 0 0 0 0 0 0 -2.2691 1.4027 -3.1145 C 0 0 0 0 0 0 -3.5538 1.9718 -3.0449 C 0 0 0 0 0 0 -3.9830 2.5787 -1.8554 C 0 0 0 0 0 0 -3.1255 2.6098 -0.7378 C 0 0 0 0 0 0 -3.2917 3.1337 0.5350 N 0 0 0 0 0 0 -2.1414 2.8968 1.2988 C 0 0 0 0 0 0 -2.0852 3.3481 2.7455 C 0 0 0 0 0 0 -2.7329 2.0798 3.9230 S 0 0 0 0 0 0 -2.6458 2.6635 5.2701 O 0 0 0 0 0 0 -4.0258 1.5865 3.4255 O 0 0 0 0 0 0 -1.5708 0.7193 3.8412 C 0 0 0 0 0 0 -1.7181 -0.2618 2.8408 C 0 0 0 0 0 0 -0.7789 -1.3081 2.7459 C 0 0 0 0 0 0 0.2972 -1.3725 3.6544 C 0 0 0 0 0 0 0.4368 -0.3936 4.6595 C 0 0 0 0 0 0 -0.4971 0.6583 4.7518 C 0 0 0 0 0 0 -4.4928 3.8233 0.9874 C 0 0 0 0 0 0 -4.7029 1.9198 -4.5613 Br 0 0 0 0 0 0 -1.8494 0.8136 -4.2692 O 0 0 0 0 0 0 2.1983 4.0049 3.4499 H 0 0 0 0 0 0 1.5787 2.7194 4.4863 H 0 0 0 0 0 0 3.2771 2.7356 4.0221 H 0 0 0 0 0 0 2.0376 1.0366 2.6542 H 0 0 0 0 0 0 2.6554 2.3293 1.6333 H 0 0 0 0 0 0 -0.4321 1.0028 -2.0746 H 0 0 0 0 0 0 -4.9679 3.0130 -1.8097 H 0 0 0 0 0 0 -1.0890 3.6230 3.0762 H 0 0 0 0 0 0 -2.6896 4.2379 2.9023 H 0 0 0 0 0 0 -2.5457 -0.1986 2.1479 H 0 0 0 0 0 0 -0.8840 -2.0594 1.9758 H 0 0 0 0 0 0 1.0146 -2.1780 3.5813 H 0 0 0 0 0 0 1.2592 -0.4499 5.3585 H 0 0 0 0 0 0 -0.4004 1.4139 5.5182 H 0 0 0 0 0 0 -4.3290 4.9006 0.9633 H 0 0 0 0 0 0 -5.3409 3.5837 0.3473 H 0 0 0 0 0 0 -4.7587 3.5237 1.9996 H 0 0 0 0 0 0 -2.5191 0.8519 -4.9397 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 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 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 27 1 0 0 0 10 11 2 0 0 0 10 26 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 13 25 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 2 0 0 0 16 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 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00862728 > 2.08251 > 0.000104621 > 1 $$$$ ZINC00871256 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.7027 6.8209 0.6944 C 0 0 0 0 0 0 -2.7677 5.7645 0.5108 C 0 0 0 0 0 0 -4.1961 5.9714 0.6555 C 0 0 0 0 0 0 -4.9322 4.8045 0.4989 C 0 0 0 0 0 0 -3.8785 3.4708 0.0883 S 0 0 0 0 0 0 -2.4541 4.4613 0.1904 C 0 0 0 0 0 0 -1.1688 3.7874 -0.1215 C 0 0 0 0 0 0 -0.2634 4.4170 -0.6640 O 0 0 0 0 0 0 -1.0705 2.5024 0.2667 N 0 0 0 0 0 0 0.0056 1.5873 0.1103 C 0 0 0 0 0 0 1.3460 1.9806 -0.1263 C 0 0 0 0 0 0 2.3594 1.0103 -0.2515 C 0 0 0 0 0 0 2.0483 -0.3562 -0.1349 C 0 0 0 0 0 0 0.7221 -0.7542 0.1109 C 0 0 0 0 0 0 -0.2938 0.2133 0.2369 C 0 0 0 0 0 0 3.0235 -1.2866 -0.2541 F 0 0 0 0 0 0 -6.2856 4.6765 0.6155 N 0 0 0 0 0 0 -7.0659 3.5827 0.5823 C 0 0 0 0 0 0 -6.6798 2.4422 0.3331 O 0 0 0 0 0 0 -8.5263 3.8598 0.7959 C 0 0 0 0 0 0 -8.9571 4.8934 1.6774 C 0 0 0 0 0 0 -10.3333 5.1432 1.8857 C 0 0 0 0 0 0 -11.2561 4.3350 1.2047 C 0 0 0 0 0 0 -10.8474 3.3238 0.3612 C 0 0 0 0 0 0 -9.4885 3.0544 0.1370 C 0 0 0 0 0 0 -11.9337 2.6984 -0.1581 O 0 0 0 0 0 0 -13.0505 3.3494 0.3910 C 0 0 0 0 0 0 -12.6117 4.3772 1.2422 O 0 0 0 0 0 0 -4.8581 7.2608 0.9472 C 0 0 0 0 0 0 -6.0133 7.3667 1.3712 O 0 0 0 0 0 0 -4.1093 8.3404 0.6690 O 0 0 0 0 0 0 -4.6380 9.6388 0.8803 C 0 0 0 0 0 0 -0.7141 6.3961 0.8646 H 0 0 0 0 0 0 -1.6294 7.4635 -0.1833 H 0 0 0 0 0 0 -1.9024 7.4510 1.5606 H 0 0 0 0 0 0 -1.9161 2.1216 0.6611 H 0 0 0 0 0 0 1.6246 3.0202 -0.2092 H 0 0 0 0 0 0 3.3793 1.3134 -0.4353 H 0 0 0 0 0 0 0.4883 -1.8045 0.2022 H 0 0 0 0 0 0 -1.3062 -0.1138 0.4242 H 0 0 0 0 0 0 -6.7850 5.5350 0.8062 H 0 0 0 0 0 0 -8.2382 5.4988 2.2113 H 0 0 0 0 0 0 -10.6690 5.9248 2.5511 H 0 0 0 0 0 0 -9.1880 2.2527 -0.5227 H 0 0 0 0 0 0 -13.6474 2.6343 0.9583 H 0 0 0 0 0 0 -13.6583 3.7714 -0.4102 H 0 0 0 0 0 0 -4.9018 9.7858 1.9284 H 0 0 0 0 0 0 -3.8976 10.3902 0.6067 H 0 0 0 0 0 0 -5.5283 9.8001 0.2709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 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 17 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 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 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 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00871256 > 29.3613 > 6.85588e-05 > 1 $$$$ ZINC00881095 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.1962 -7.5979 -0.7280 C 0 0 0 0 0 0 1.1830 -6.4712 -0.7259 C 0 0 0 0 0 0 2.5933 -6.5325 -0.5239 C 0 0 0 0 0 0 2.9764 -5.2270 -0.6238 C 0 0 0 0 0 0 1.8580 -4.4678 -0.8829 N 0 0 0 0 0 0 1.8284 -3.4755 -1.0702 H 0 0 0 0 0 0 0.7490 -5.2329 -0.9385 N 0 0 0 0 0 0 4.3649 -4.7347 -0.4740 C 0 0 0 0 0 0 5.3216 -5.5017 -0.5782 O 0 0 0 0 0 0 4.4909 -3.4376 -0.1541 N 0 0 0 0 0 0 5.6777 -2.8009 0.0321 N 0 0 0 0 0 0 5.6960 -1.5811 0.4497 C 0 0 0 0 0 0 4.5222 -0.7972 0.8766 C 0 0 0 0 0 0 3.5893 -1.3136 1.8031 C 0 0 0 0 0 0 2.4716 -0.5487 2.1815 C 0 0 0 0 0 0 2.2738 0.7351 1.6354 C 0 0 0 0 0 0 3.2212 1.2849 0.7398 C 0 0 0 0 0 0 4.3452 0.5062 0.3669 C 0 0 0 0 0 0 2.9884 2.5647 0.2812 O 0 0 0 0 0 0 3.7976 3.0628 -0.7737 C 0 0 0 0 0 0 1.1736 1.4628 2.0115 O 0 0 0 0 0 0 0.1280 1.5708 1.1537 C 0 0 0 0 0 0 0.0520 0.9438 0.0948 O 0 0 0 0 0 0 -0.9184 2.5080 1.6608 C 0 0 0 0 0 0 -1.1057 2.6369 3.0606 C 0 0 0 0 0 0 -2.0918 3.4936 3.5854 C 0 0 0 0 0 0 -2.9066 4.2388 2.7163 C 0 0 0 0 0 0 -2.7270 4.1282 1.3259 C 0 0 0 0 0 0 -1.7413 3.2747 0.7900 C 0 0 0 0 0 0 -1.5558 3.2573 -1.1102 Br 0 0 0 0 0 0 -0.5640 -7.4518 0.0393 H 0 0 0 0 0 0 -0.3102 -7.6699 -1.6904 H 0 0 0 0 0 0 0.6858 -8.5523 -0.5363 H 0 0 0 0 0 0 3.2275 -7.3866 -0.3346 H 0 0 0 0 0 0 3.6661 -2.8814 -0.0013 H 0 0 0 0 0 0 6.6621 -1.0756 0.4823 H 0 0 0 0 0 0 3.7321 -2.2946 2.2358 H 0 0 0 0 0 0 1.7575 -0.9498 2.8862 H 0 0 0 0 0 0 5.0824 0.8925 -0.3207 H 0 0 0 0 0 0 3.4241 4.0396 -1.0812 H 0 0 0 0 0 0 4.8327 3.1919 -0.4552 H 0 0 0 0 0 0 3.7648 2.4090 -1.6464 H 0 0 0 0 0 0 -0.4998 2.0672 3.7507 H 0 0 0 0 0 0 -2.2248 3.5763 4.6550 H 0 0 0 0 0 0 -3.6652 4.8979 3.1135 H 0 0 0 0 0 0 -3.3457 4.7090 0.6574 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 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 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881095 > 40.0697 > 0.00012219 > 1 $$$$ ZINC00881095 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2817 -7.6945 -1.0052 C 0 0 0 0 0 0 1.2532 -6.6009 -0.7197 C 0 0 0 0 0 0 2.6190 -6.5784 -0.7577 C 0 0 0 0 0 0 2.9642 -5.2452 -0.3892 C 0 0 0 0 0 0 1.8907 -4.4993 -0.1326 N 0 0 0 0 0 0 -0.1049 -5.0357 -0.2309 H 0 0 0 0 0 0 0.8554 -5.3372 -0.3423 N 0 0 0 0 0 0 4.3994 -4.8029 -0.3180 C 0 0 0 0 0 0 5.3395 -5.5764 -0.5094 O 0 0 0 0 0 0 4.5213 -3.5023 -0.0308 N 0 0 0 0 0 0 5.6901 -2.8244 0.1165 N 0 0 0 0 0 0 5.6710 -1.5835 0.4668 C 0 0 0 0 0 0 4.4810 -0.8033 0.8615 C 0 0 0 0 0 0 3.5283 -1.3099 1.7736 C 0 0 0 0 0 0 2.4107 -0.5360 2.1339 C 0 0 0 0 0 0 2.2311 0.7491 1.5855 C 0 0 0 0 0 0 3.1926 1.2869 0.6979 C 0 0 0 0 0 0 4.3161 0.4988 0.3430 C 0 0 0 0 0 0 2.9795 2.5685 0.2345 O 0 0 0 0 0 0 3.7680 3.0308 -0.8518 C 0 0 0 0 0 0 1.1428 1.4940 1.9635 O 0 0 0 0 0 0 0.1007 1.6365 1.1071 C 0 0 0 0 0 0 0.0109 1.0314 0.0371 O 0 0 0 0 0 0 -0.9291 2.5832 1.6329 C 0 0 0 0 0 0 -1.0997 2.7034 3.0359 C 0 0 0 0 0 0 -2.0684 3.5686 3.5789 C 0 0 0 0 0 0 -2.8828 4.3317 2.7253 C 0 0 0 0 0 0 -2.7205 4.2296 1.3322 C 0 0 0 0 0 0 -1.7524 3.3676 0.7780 C 0 0 0 0 0 0 -1.5935 3.3631 -1.1247 Br 0 0 0 0 0 0 -0.3291 -7.9113 -0.1288 H 0 0 0 0 0 0 -0.3814 -7.4213 -1.8263 H 0 0 0 0 0 0 0.8011 -8.6111 -1.2860 H 0 0 0 0 0 0 3.2930 -7.3835 -1.0132 H 0 0 0 0 0 0 3.6566 -2.9905 0.0879 H 0 0 0 0 0 0 6.6228 -1.0509 0.4638 H 0 0 0 0 0 0 3.6536 -2.2912 2.2102 H 0 0 0 0 0 0 1.6850 -0.9323 2.8289 H 0 0 0 0 0 0 5.0660 0.8791 -0.3337 H 0 0 0 0 0 0 3.3945 4.0014 -1.1782 H 0 0 0 0 0 0 4.8107 3.1608 -0.5598 H 0 0 0 0 0 0 3.7115 2.3529 -1.7048 H 0 0 0 0 0 0 -0.4937 2.1208 3.7151 H 0 0 0 0 0 0 -2.1874 3.6446 4.6507 H 0 0 0 0 0 0 -3.6277 4.9978 3.1364 H 0 0 0 0 0 0 -3.3390 4.8239 0.6755 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 2 0 0 0 2 7 1 0 0 0 3 34 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 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 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881095 > 51.6929 > 0.000131747 > 1 $$$$ ZINC00881096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1337 -8.5075 0.2185 C 0 0 0 0 0 0 9.2823 -7.3145 -0.0900 C 0 0 0 0 0 0 7.8624 -7.2005 -0.0172 C 0 0 0 0 0 0 7.6374 -5.9106 -0.3991 C 0 0 0 0 0 0 8.8492 -5.3293 -0.6911 N 0 0 0 0 0 0 8.9982 -4.4046 -1.0678 H 0 0 0 0 0 0 9.8675 -6.1907 -0.4937 N 0 0 0 0 0 0 6.3078 -5.2663 -0.4880 C 0 0 0 0 0 0 5.2858 -5.9421 -0.6042 O 0 0 0 0 0 0 6.2991 -3.9290 -0.3658 N 0 0 0 0 0 0 5.1814 -3.1662 -0.4499 N 0 0 0 0 0 0 5.3020 -1.9053 -0.2326 C 0 0 0 0 0 0 4.1539 -0.9867 -0.3040 C 0 0 0 0 0 0 2.8641 -1.4431 -0.6567 C 0 0 0 0 0 0 1.7861 -0.5418 -0.7206 C 0 0 0 0 0 0 1.9865 0.8250 -0.4449 C 0 0 0 0 0 0 3.2649 1.2973 -0.0669 C 0 0 0 0 0 0 4.3451 0.3808 -0.0076 C 0 0 0 0 0 0 3.3788 2.6395 0.2331 O 0 0 0 0 0 0 4.6755 3.1783 0.4410 C 0 0 0 0 0 0 0.9182 1.6840 -0.4940 O 0 0 0 0 0 0 0.7702 2.5060 -1.5625 C 0 0 0 0 0 0 1.5020 2.4761 -2.5538 O 0 0 0 0 0 0 -0.3734 3.4498 -1.3825 C 0 0 0 0 0 0 -0.6959 3.8913 -0.0740 C 0 0 0 0 0 0 -1.7521 4.7950 0.1480 C 0 0 0 0 0 0 -2.5053 5.2720 -0.9382 C 0 0 0 0 0 0 -2.2009 4.8393 -2.2412 C 0 0 0 0 0 0 -1.1461 3.9334 -2.4742 C 0 0 0 0 0 0 -0.8676 3.3802 -4.2801 Br 0 0 0 0 0 0 10.8439 -8.2846 1.0146 H 0 0 0 0 0 0 9.5267 -9.3537 0.5392 H 0 0 0 0 0 0 10.7016 -8.8178 -0.6586 H 0 0 0 0 0 0 7.1239 -7.9358 0.2682 H 0 0 0 0 0 0 7.1571 -3.4457 -0.1609 H 0 0 0 0 0 0 6.2765 -1.4818 0.0163 H 0 0 0 0 0 0 2.6917 -2.4868 -0.8818 H 0 0 0 0 0 0 0.8035 -0.8993 -0.9918 H 0 0 0 0 0 0 5.3323 0.7130 0.2732 H 0 0 0 0 0 0 5.3232 3.0050 -0.4196 H 0 0 0 0 0 0 4.5974 4.2564 0.5815 H 0 0 0 0 0 0 5.1406 2.7630 1.3358 H 0 0 0 0 0 0 -0.1221 3.5499 0.7764 H 0 0 0 0 0 0 -1.9811 5.1248 1.1517 H 0 0 0 0 0 0 -3.3171 5.9660 -0.7738 H 0 0 0 0 0 0 -2.7851 5.1987 -3.0758 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 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 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881096 > 35.655 > 8.97412e-05 > 1 $$$$ ZINC00881096 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 10.1404 -8.5838 -0.1195 C 0 0 0 0 0 0 9.2602 -7.3810 -0.1280 C 0 0 0 0 0 0 7.9107 -7.2555 -0.2998 C 0 0 0 0 0 0 7.6666 -5.8540 -0.2044 C 0 0 0 0 0 0 8.7845 -5.1619 0.0118 N 0 0 0 0 0 0 10.7193 -5.8691 0.2090 H 0 0 0 0 0 0 9.7470 -6.1056 0.0556 N 0 0 0 0 0 0 6.2768 -5.2965 -0.3430 C 0 0 0 0 0 0 5.2953 -6.0169 -0.5356 O 0 0 0 0 0 0 6.2376 -3.9631 -0.2342 N 0 0 0 0 0 0 5.1187 -3.2019 -0.3227 N 0 0 0 0 0 0 5.2617 -1.9326 -0.1833 C 0 0 0 0 0 0 4.1233 -1.0031 -0.2618 C 0 0 0 0 0 0 2.8144 -1.4595 -0.5350 C 0 0 0 0 0 0 1.7458 -0.5475 -0.6050 C 0 0 0 0 0 0 1.9745 0.8295 -0.4152 C 0 0 0 0 0 0 3.2738 1.3036 -0.1192 C 0 0 0 0 0 0 4.3439 0.3759 -0.0528 C 0 0 0 0 0 0 3.4173 2.6588 0.0988 O 0 0 0 0 0 0 4.7292 3.1883 0.2160 C 0 0 0 0 0 0 0.9154 1.6998 -0.4648 O 0 0 0 0 0 0 0.7282 2.4636 -1.5695 C 0 0 0 0 0 0 1.4102 2.3667 -2.5914 O 0 0 0 0 0 0 -0.3913 3.4356 -1.3882 C 0 0 0 0 0 0 -0.6415 3.9559 -0.0930 C 0 0 0 0 0 0 -1.6722 4.8890 0.1284 C 0 0 0 0 0 0 -2.4718 5.3166 -0.9450 C 0 0 0 0 0 0 -2.2392 4.8056 -2.2345 C 0 0 0 0 0 0 -1.2105 3.8699 -2.4667 C 0 0 0 0 0 0 -1.0308 3.2106 -4.2493 Br 0 0 0 0 0 0 10.6542 -8.6836 0.8367 H 0 0 0 0 0 0 9.5584 -9.4913 -0.2825 H 0 0 0 0 0 0 10.8911 -8.5224 -0.9076 H 0 0 0 0 0 0 7.1842 -8.0372 -0.4707 H 0 0 0 0 0 0 7.1238 -3.5033 -0.0756 H 0 0 0 0 0 0 6.2512 -1.5104 0.0013 H 0 0 0 0 0 0 2.6211 -2.5118 -0.6935 H 0 0 0 0 0 0 0.7484 -0.9053 -0.8142 H 0 0 0 0 0 0 5.3467 0.7074 0.1671 H 0 0 0 0 0 0 5.3344 2.9549 -0.6611 H 0 0 0 0 0 0 4.6718 4.2738 0.2963 H 0 0 0 0 0 0 5.2295 2.8184 1.1118 H 0 0 0 0 0 0 -0.0307 3.6534 0.7462 H 0 0 0 0 0 0 -1.8456 5.2788 1.1216 H 0 0 0 0 0 0 -3.2641 6.0327 -0.7811 H 0 0 0 0 0 0 -2.8591 5.1271 -3.0587 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 2 0 0 0 2 7 1 0 0 0 3 34 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 35 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 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 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 M END > ZINC00881096 > 46.8527 > 0.000122665 > 1 $$$$ ZINC00890470 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -2.0214 0.7879 -0.4115 C 0 0 0 0 0 0 -2.1139 1.3494 0.8892 O 0 0 0 0 0 0 -2.0180 2.7176 1.0161 C 0 0 0 0 0 0 -1.8609 3.6107 -0.0724 C 0 0 0 0 0 0 -1.7642 4.9972 0.1530 C 0 0 0 0 0 0 -1.8313 5.5084 1.4627 C 0 0 0 0 0 0 -2.0050 4.6313 2.5580 C 0 0 0 0 0 0 -2.0829 3.2422 2.3219 C 0 0 0 0 0 0 -2.0655 5.1489 3.9648 C 0 0 0 0 0 0 -1.6211 4.4912 4.9008 O 0 0 0 0 0 0 -2.7006 6.3192 4.1010 N 0 0 0 0 0 0 -2.8862 7.1310 5.3044 C 0 0 1 0 0 0 -3.7149 6.6483 5.8248 H 0 0 0 0 0 0 -1.7135 7.1752 6.2859 C 0 0 0 0 0 0 -0.3727 7.3097 5.8280 C 0 0 0 0 0 0 0.7043 7.3760 6.7411 C 0 0 0 0 0 0 0.4050 7.3145 8.1104 C 0 0 0 0 0 0 -0.8924 7.1956 8.5624 C 0 0 0 0 0 0 -1.9787 7.1269 7.6766 C 0 0 0 0 0 0 -0.9003 7.1670 9.9191 O 0 0 0 0 0 0 0.4451 7.2554 10.3120 C 0 0 0 0 0 0 1.2535 7.3622 9.1683 O 0 0 0 0 0 0 -3.3100 8.5469 4.9290 C 0 0 0 0 0 0 -2.6224 9.2374 3.9086 C 0 0 0 0 0 0 -2.9849 10.5493 3.5557 C 0 0 0 0 0 0 -4.0485 11.1937 4.2289 C 0 0 0 0 0 0 -4.4465 12.5096 3.9110 C 0 0 0 0 0 0 -5.5132 13.0864 4.6246 C 0 0 0 0 0 0 -6.1436 12.3329 5.6281 C 0 0 0 0 0 0 -5.7757 11.0767 5.9413 N 0 0 0 0 0 0 -4.7478 10.5164 5.2594 C 0 0 0 0 0 0 -4.3719 9.1988 5.5953 C 0 0 0 0 0 0 -5.0829 8.5929 6.5928 O 0 0 0 0 0 0 -2.1016 11.3341 2.2939 Cl 0 0 0 0 0 0 -2.1014 -0.2968 -0.3410 H 0 0 0 0 0 0 -1.0624 1.0178 -0.8777 H 0 0 0 0 0 0 -2.8303 1.1368 -1.0546 H 0 0 0 0 0 0 -1.8043 3.2562 -1.0900 H 0 0 0 0 0 0 -1.6313 5.6685 -0.6831 H 0 0 0 0 0 0 -1.7342 6.5733 1.6156 H 0 0 0 0 0 0 -2.1954 2.5649 3.1574 H 0 0 0 0 0 0 -3.1146 6.6882 3.2624 H 0 0 0 0 0 0 -0.1646 7.3533 4.7698 H 0 0 0 0 0 0 1.7249 7.4685 6.4013 H 0 0 0 0 0 0 -2.9884 7.0440 8.0520 H 0 0 0 0 0 0 0.5854 8.1332 10.9435 H 0 0 0 0 0 0 0.7207 6.3602 10.8707 H 0 0 0 0 0 0 -1.7910 8.7681 3.4021 H 0 0 0 0 0 0 -3.9490 13.0755 3.1369 H 0 0 0 0 0 0 -5.8449 14.0931 4.4094 H 0 0 0 0 0 0 -6.9653 12.7492 6.1935 H 0 0 0 0 0 0 -5.7192 9.2457 6.8812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 M END > ZINC00890470 > 12_S_11_23_14_13 > -24.7125 > 0.000109466 > 1 > 12_S_11_23_14_13 $$$$ ZINC00890472 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.0055 1.2442 -0.2337 C 0 0 0 0 0 0 -0.8584 1.7340 0.7808 O 0 0 0 0 0 0 -0.8905 3.0921 1.0089 C 0 0 0 0 0 0 -0.0943 4.0367 0.3153 C 0 0 0 0 0 0 -0.1991 5.4093 0.6107 C 0 0 0 0 0 0 -1.0910 5.8539 1.6048 C 0 0 0 0 0 0 -1.8800 4.9219 2.3175 C 0 0 0 0 0 0 -1.7797 3.5504 2.0007 C 0 0 0 0 0 0 -2.8485 5.3706 3.3717 C 0 0 0 0 0 0 -3.9023 4.7705 3.5597 O 0 0 0 0 0 0 -2.4273 6.4031 4.1120 N 0 0 0 0 0 0 -3.1341 7.1259 5.1701 C 0 0 2 0 0 0 -3.0269 6.4848 6.0466 H 0 0 0 0 0 0 -4.6341 7.3446 4.9631 C 0 0 0 0 0 0 -5.1553 7.7325 3.6969 C 0 0 0 0 0 0 -6.5393 7.9583 3.5186 C 0 0 0 0 0 0 -7.3768 7.7965 4.6325 C 0 0 0 0 0 0 -6.8781 7.4320 5.8654 C 0 0 0 0 0 0 -5.5088 7.2012 6.0681 C 0 0 0 0 0 0 -7.8937 7.3552 6.7620 O 0 0 0 0 0 0 -9.0609 7.6688 6.0466 C 0 0 0 0 0 0 -8.7216 7.9582 4.7147 O 0 0 0 0 0 0 -2.4445 8.4554 5.4563 C 0 0 0 0 0 0 -2.0649 9.2932 4.3863 C 0 0 0 0 0 0 -1.4418 10.5306 4.6259 C 0 0 0 0 0 0 -1.1917 10.9505 5.9530 C 0 0 0 0 0 0 -0.5713 12.1843 6.2424 C 0 0 0 0 0 0 -0.3557 12.5357 7.5877 C 0 0 0 0 0 0 -0.7659 11.6469 8.5947 C 0 0 0 0 0 0 -1.3576 10.4665 8.3336 N 0 0 0 0 0 0 -1.5700 10.1233 7.0403 C 0 0 0 0 0 0 -2.1896 8.8832 6.7787 C 0 0 0 0 0 0 -2.5289 8.1253 7.8641 O 0 0 0 0 0 0 -1.0004 11.5045 3.2676 Cl 0 0 0 0 0 0 -0.0947 0.1608 -0.2987 H 0 0 0 0 0 0 1.0497 1.4655 -0.0090 H 0 0 0 0 0 0 -0.2511 1.6579 -1.2099 H 0 0 0 0 0 0 0.5997 3.7339 -0.4535 H 0 0 0 0 0 0 0.4031 6.1225 0.0667 H 0 0 0 0 0 0 -1.1714 6.9130 1.8015 H 0 0 0 0 0 0 -2.3953 2.8349 2.5285 H 0 0 0 0 0 0 -1.4930 6.7214 3.9207 H 0 0 0 0 0 0 -4.4933 7.8495 2.8525 H 0 0 0 0 0 0 -6.9436 8.2434 2.5590 H 0 0 0 0 0 0 -5.1375 6.9261 7.0448 H 0 0 0 0 0 0 -9.5455 8.5350 6.4981 H 0 0 0 0 0 0 -9.7431 6.8183 6.0724 H 0 0 0 0 0 0 -2.2721 8.9982 3.3675 H 0 0 0 0 0 0 -0.2637 12.8568 5.4550 H 0 0 0 0 0 0 0.1157 13.4738 7.8476 H 0 0 0 0 0 0 -0.6141 11.8894 9.6369 H 0 0 0 0 0 0 -2.2688 8.6432 8.6245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 19 2 0 0 0 14 15 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 M END > ZINC00890472 > 12_R_11_23_14_13 > -24.7125 > 8.58835e-05 > 1 > 12_R_11_23_14_13 $$$$ ZINC00892356 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.5436 -3.3535 5.2288 C 0 0 0 0 0 0 -1.9469 -2.3784 4.1412 C 0 0 0 0 0 0 -2.3405 -1.0657 4.4788 C 0 0 0 0 0 0 -2.7193 -0.1611 3.4669 C 0 0 0 0 0 0 -2.7028 -0.5755 2.1209 C 0 0 0 0 0 0 -2.3118 -1.8833 1.7761 C 0 0 0 0 0 0 -1.9357 -2.7865 2.7901 C 0 0 0 0 0 0 -3.1484 0.5859 0.8332 S 0 0 0 0 0 0 -4.0960 1.5826 1.3639 O 0 0 0 0 0 0 -3.4137 -0.1221 -0.4240 O 0 0 0 0 0 0 -1.6859 1.4505 0.5619 N 0 0 0 0 0 0 -1.2164 2.4470 1.3273 C 0 0 0 0 0 0 -0.3274 2.1400 2.3797 C 0 0 0 0 0 0 0.1456 3.1576 3.2285 C 0 0 0 0 0 0 -0.2572 4.4882 3.0206 C 0 0 0 0 0 0 -1.1217 4.8036 1.9574 C 0 0 0 0 0 0 -1.6097 3.7924 1.1003 C 0 0 0 0 0 0 -2.4917 4.1839 -0.0842 C 0 0 0 0 0 0 -3.4405 5.2574 0.1853 N 0 0 0 0 0 0 -4.5353 5.1878 0.9511 C 0 0 0 0 0 0 -6.1981 4.4134 2.2224 C 0 0 0 0 0 0 -7.0838 3.6376 2.9665 C 0 0 0 0 0 0 -8.1754 4.3112 3.5596 C 0 0 0 0 0 0 -8.3539 5.7038 3.4032 C 0 0 0 0 0 0 -7.4497 6.4819 2.6454 C 0 0 0 0 0 0 -6.3778 5.8096 2.0628 C 0 0 0 0 0 0 -5.3188 6.2489 1.2623 N 0 0 0 0 0 0 -5.2277 7.6722 0.9115 C 0 0 0 0 0 0 0.3657 5.8647 4.1732 Br 0 0 0 0 0 0 -2.4087 -3.9284 5.5606 H 0 0 0 0 0 0 -0.7883 -4.0520 4.8665 H 0 0 0 0 0 0 -1.1283 -2.8313 6.0914 H 0 0 0 0 0 0 -2.3522 -0.7509 5.5131 H 0 0 0 0 0 0 -3.0144 0.8472 3.7163 H 0 0 0 0 0 0 -2.3056 -2.1906 0.7397 H 0 0 0 0 0 0 -1.6401 -3.7930 2.5271 H 0 0 0 0 0 0 -0.9713 0.8116 0.2439 H 0 0 0 0 0 0 -0.0114 1.1219 2.5600 H 0 0 0 0 0 0 0.8178 2.9211 4.0407 H 0 0 0 0 0 0 -1.3963 5.8359 1.7996 H 0 0 0 0 0 0 -1.8367 4.4957 -0.8990 H 0 0 0 0 0 0 -3.0430 3.3219 -0.4611 H 0 0 0 0 0 0 -3.2172 6.1594 -0.2125 H 0 0 0 0 0 0 -6.9516 2.5700 3.0845 H 0 0 0 0 0 0 -8.8927 3.7475 4.1461 H 0 0 0 0 0 0 -9.2044 6.1851 3.8731 H 0 0 0 0 0 0 -7.5870 7.5474 2.5231 H 0 0 0 0 0 0 -6.1132 7.9661 0.3461 H 0 0 0 0 0 0 -5.1518 8.2687 1.8218 H 0 0 0 0 0 0 -4.3429 7.8498 0.2997 H 0 0 0 0 0 0 -5.0432 4.0704 1.5194 N 0 3 0 0 0 0 -4.6358 3.1342 1.4204 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 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 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 37 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 39 1 0 0 0 15 16 2 0 0 0 15 29 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 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 27 1 0 0 0 20 51 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00892356 > -4.15115 > 7.82401e-05 > 1 $$$$ ZINC00906895 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.0915 3.5655 -5.2949 C 0 0 0 0 0 0 6.7830 2.8505 -4.1524 C 0 0 0 0 0 0 6.8928 3.4751 -2.8910 C 0 0 0 0 0 0 7.5463 2.8152 -1.8312 C 0 0 0 0 0 0 8.0844 1.5297 -2.0357 C 0 0 0 0 0 0 7.9742 0.8988 -3.2893 C 0 0 0 0 0 0 7.3224 1.5607 -4.3490 C 0 0 0 0 0 0 8.8910 0.6682 -0.6862 S 0 0 0 0 0 0 9.1351 1.5939 0.4296 O 0 0 0 0 0 0 9.9552 -0.1908 -1.2238 O 0 0 0 0 0 0 7.6831 -0.4321 -0.1382 N 0 0 0 0 0 0 6.3791 -0.1979 0.0820 C 0 0 0 0 0 0 5.4346 -1.1960 -0.2345 C 0 0 0 0 0 0 4.0591 -0.9551 -0.0491 C 0 0 0 0 0 0 3.6121 0.2824 0.4602 C 0 0 0 0 0 0 4.5618 1.2662 0.8104 C 0 0 0 0 0 0 5.9359 1.0274 0.6236 C 0 0 0 0 0 0 2.1780 0.5293 0.6106 C 0 0 0 0 0 0 1.3294 -0.3811 1.1089 N 0 0 0 0 0 0 0.0653 0.1958 1.0909 N 0 0 0 0 0 0 0.2285 1.4129 0.5714 C 0 0 0 0 0 0 1.5130 1.6488 0.2656 N 0 0 0 0 0 0 2.0403 2.8106 -0.3393 C 0 0 0 0 0 0 2.5544 2.7533 -1.6512 C 0 0 0 0 0 0 3.0885 3.9090 -2.2535 C 0 0 0 0 0 0 3.1135 5.1378 -1.5484 C 0 0 0 0 0 0 2.6094 5.1799 -0.2334 C 0 0 0 0 0 0 2.0720 4.0278 0.3711 C 0 0 0 0 0 0 3.6093 6.3144 -2.0629 O 0 0 0 0 0 0 3.8787 6.3729 -3.4557 C 0 0 0 0 0 0 -1.1242 2.5843 0.2926 S 0 0 0 0 0 0 6.3473 4.6254 -5.2964 H 0 0 0 0 0 0 6.3905 3.1498 -6.2577 H 0 0 0 0 0 0 5.0097 3.4697 -5.2031 H 0 0 0 0 0 0 6.4834 4.4618 -2.7276 H 0 0 0 0 0 0 7.6381 3.2865 -0.8634 H 0 0 0 0 0 0 8.3937 -0.0871 -3.4280 H 0 0 0 0 0 0 7.2435 1.0748 -5.3112 H 0 0 0 0 0 0 7.9467 -1.3899 -0.3001 H 0 0 0 0 0 0 5.7509 -2.1477 -0.6364 H 0 0 0 0 0 0 3.3394 -1.7203 -0.3043 H 0 0 0 0 0 0 4.2422 2.2099 1.2267 H 0 0 0 0 0 0 6.6430 1.7936 0.9068 H 0 0 0 0 0 0 2.5428 1.8226 -2.2003 H 0 0 0 0 0 0 3.4766 3.8263 -3.2565 H 0 0 0 0 0 0 2.6286 6.1115 0.3133 H 0 0 0 0 0 0 1.6849 4.0840 1.3784 H 0 0 0 0 0 0 4.7182 5.7330 -3.7249 H 0 0 0 0 0 0 3.0056 6.0903 -4.0456 H 0 0 0 0 0 0 4.1442 7.3943 -3.7279 H 0 0 0 0 0 0 -2.0702 1.7705 0.7698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 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 31 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00906895 > 7.30856 > 8.66774e-05 > 1 $$$$ ZINC00924054 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5513 4.3357 -3.4667 C 0 0 0 0 0 0 0.0907 4.0317 -3.7501 C 0 0 0 0 0 0 -0.5422 4.6404 -4.8542 C 0 0 0 0 0 0 -1.9006 4.3896 -5.1278 C 0 0 0 0 0 0 -2.6458 3.5223 -4.3035 C 0 0 0 0 0 0 -2.0112 2.9053 -3.2029 C 0 0 0 0 0 0 -0.6522 3.1579 -2.9224 C 0 0 0 0 0 0 -0.0997 2.5090 -1.7271 C 0 0 0 0 0 0 -0.8415 1.7258 -0.9134 C 0 0 0 0 0 0 -2.2439 1.4285 -1.2496 C 0 0 0 0 0 0 -2.9803 0.7042 -0.5866 O 0 0 0 0 0 0 -2.7292 2.0315 -2.3499 N 0 0 0 0 0 0 -3.6906 1.8399 -2.5764 H 0 0 0 0 0 0 -0.2414 1.1398 0.3596 C 0 0 0 0 0 0 -0.5901 1.7906 1.6408 N 0 0 2 0 0 0 -1.5635 1.0873 2.4925 C 0 0 0 0 0 0 -0.9867 -0.1818 3.0291 C 0 0 0 0 0 0 0.1747 -0.4790 3.6862 C 0 0 0 0 0 0 0.1547 -1.8816 3.9228 C 0 0 0 0 0 0 -1.0182 -2.3356 3.3895 C 0 0 0 0 0 0 -1.7251 -1.3107 2.8395 O 0 0 0 0 0 0 -0.3132 3.4869 1.8545 S 0 0 0 0 0 0 -0.4926 3.7897 3.2813 O 0 0 0 0 0 0 0.9511 3.8039 1.1727 O 0 0 0 0 0 0 -1.6584 4.2605 0.9456 C 0 0 0 0 0 0 -1.3651 5.1301 -0.1248 C 0 0 0 0 0 0 -2.4125 5.6620 -0.9037 C 0 0 0 0 0 0 -3.7491 5.3321 -0.6049 C 0 0 0 0 0 0 -4.0423 4.4887 0.4856 C 0 0 0 0 0 0 -2.9964 3.9531 1.2649 C 0 0 0 0 0 0 -5.0265 5.9492 -1.5837 Cl 0 0 0 0 0 0 -4.1135 3.2742 -4.6016 C 0 0 0 0 0 0 2.1419 3.4193 -3.4853 H 0 0 0 0 0 0 1.9692 5.0173 -4.2079 H 0 0 0 0 0 0 1.6611 4.7997 -2.4859 H 0 0 0 0 0 0 0.0098 5.3108 -5.4974 H 0 0 0 0 0 0 -2.3667 4.8719 -5.9751 H 0 0 0 0 0 0 0.9260 2.7194 -1.4646 H 0 0 0 0 0 0 -0.4928 0.0784 0.3970 H 0 0 0 0 0 0 0.8454 1.1659 0.2722 H 0 0 0 0 0 0 -1.8529 1.7178 3.3327 H 0 0 0 0 0 0 -2.4748 0.8872 1.9297 H 0 0 0 0 0 0 0.9412 0.2338 3.9558 H 0 0 0 0 0 0 0.9038 -2.4818 4.4185 H 0 0 0 0 0 0 -1.4838 -3.3081 3.3161 H 0 0 0 0 0 0 -0.3369 5.3565 -0.3670 H 0 0 0 0 0 0 -2.1896 6.3040 -1.7437 H 0 0 0 0 0 0 -5.0688 4.2423 0.7149 H 0 0 0 0 0 0 -3.2149 3.2965 2.0924 H 0 0 0 0 0 0 -4.7307 3.5896 -3.7596 H 0 0 0 0 0 0 -4.4402 3.8300 -5.4809 H 0 0 0 0 0 0 -4.2916 2.2151 -4.7894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00924054 > -10.9553 > 9.07948e-05 > 1 > 15_R_22_16_14 $$$$ ZINC00934378 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.3845 -0.6372 -0.5861 C 0 0 0 0 0 0 -3.5117 -1.4616 -0.3922 C 0 0 0 0 0 0 -4.7545 -0.8830 -0.0702 C 0 0 0 0 0 0 -4.8777 0.5119 0.0719 C 0 0 0 0 0 0 -3.7510 1.3352 -0.1268 C 0 0 0 0 0 0 -2.4958 0.7677 -0.4447 C 0 0 0 0 0 0 -1.3127 1.6654 -0.6695 C 0 0 0 0 0 0 -1.4496 2.7747 -1.1824 O 0 0 0 0 0 0 -0.1411 1.1957 -0.2152 N 0 0 0 0 0 0 1.0316 1.8639 -0.3275 N 0 0 0 0 0 0 2.0821 1.3225 0.1776 C 0 0 0 0 0 0 3.4190 1.9520 0.1207 C 0 0 0 0 0 0 4.4901 1.2402 0.7062 C 0 0 0 0 0 0 5.7963 1.7626 0.6975 C 0 0 0 0 0 0 6.0529 3.0088 0.1018 C 0 0 0 0 0 0 4.9989 3.7314 -0.4853 C 0 0 0 0 0 0 3.6880 3.2154 -0.4808 C 0 0 0 0 0 0 2.7176 3.9749 -1.0691 O 0 0 0 0 0 0 7.2149 0.7777 1.4936 Br 0 0 0 0 0 0 -6.1871 -1.9324 0.1680 S 0 0 0 0 0 0 -5.7172 -3.2862 0.4980 O 0 0 0 0 0 0 -7.1337 -1.2321 1.0484 O 0 0 0 0 0 0 -6.9022 -2.0032 -1.4117 N 0 0 0 0 0 0 -7.6900 -0.8592 -1.9132 C 0 0 0 0 0 0 -6.8932 -0.0269 -2.9349 C 0 0 0 0 0 0 -6.3429 -0.9074 -4.0630 C 0 0 0 0 0 0 -5.4952 -2.0386 -3.4692 C 0 0 0 0 0 0 -6.3025 -2.8636 -2.4506 C 0 0 0 0 0 0 -1.4436 -1.0929 -0.8588 H 0 0 0 0 0 0 -3.4382 -2.5347 -0.4974 H 0 0 0 0 0 0 -5.8378 0.9396 0.3232 H 0 0 0 0 0 0 -3.8476 2.4086 -0.0322 H 0 0 0 0 0 0 -0.1167 0.3041 0.2543 H 0 0 0 0 0 0 2.0047 0.3545 0.6758 H 0 0 0 0 0 0 4.3232 0.2799 1.1716 H 0 0 0 0 0 0 7.0559 3.4096 0.0955 H 0 0 0 0 0 0 5.1953 4.6903 -0.9432 H 0 0 0 0 0 0 1.8578 3.5670 -1.0209 H 0 0 0 0 0 0 -8.5979 -1.2448 -2.3783 H 0 0 0 0 0 0 -8.0190 -0.2332 -1.0827 H 0 0 0 0 0 0 -6.0710 0.4888 -2.4397 H 0 0 0 0 0 0 -7.5317 0.7533 -3.3510 H 0 0 0 0 0 0 -5.7459 -0.3090 -4.7518 H 0 0 0 0 0 0 -7.1670 -1.3261 -4.6420 H 0 0 0 0 0 0 -4.6081 -1.6206 -2.9939 H 0 0 0 0 0 0 -5.1345 -2.6896 -4.2665 H 0 0 0 0 0 0 -5.6742 -3.6282 -1.9921 H 0 0 0 0 0 0 -7.1052 -3.3980 -2.9600 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 20 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 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 33 1 0 0 0 10 11 2 0 0 0 11 12 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 19 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 1 0 0 0 18 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 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 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00934378 > 12.9164 > 9.43518e-05 > 1 $$$$ ZINC00934389 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3182 4.2686 2.7686 C 0 0 0 0 0 0 0.8408 4.0992 3.0428 C 0 0 0 0 0 0 0.2717 4.4345 4.2785 C 0 0 0 0 0 0 -1.1082 4.2217 4.4000 C 0 0 0 0 0 0 -1.8365 3.7183 3.3900 N 0 0 0 0 0 0 -1.1976 3.4442 2.2600 C 0 0 0 0 0 0 0.1000 3.6069 2.0396 N 0 0 0 0 0 0 -1.9900 2.9152 1.2766 N 0 0 0 0 0 0 -1.5942 2.4610 -0.3389 S 0 0 0 0 0 0 -1.4725 3.7095 -1.1084 O 0 0 0 0 0 0 -2.6040 1.4542 -0.7021 O 0 0 0 0 0 0 0.0010 1.6507 -0.2213 C 0 0 0 0 0 0 1.1546 2.2906 -0.7131 C 0 0 0 0 0 0 2.4072 1.6557 -0.6000 C 0 0 0 0 0 0 2.5067 0.3731 -0.0055 C 0 0 0 0 0 0 1.3426 -0.2518 0.4912 C 0 0 0 0 0 0 0.0885 0.3808 0.3784 C 0 0 0 0 0 0 3.7292 -0.2818 0.1508 N 0 0 0 0 0 0 4.4761 -0.4499 -0.8669 C 0 0 0 0 0 0 5.8077 -1.1079 -0.8504 C 0 0 0 0 0 0 6.4953 -1.2349 -2.0783 C 0 0 0 0 0 0 7.7612 -1.8457 -2.1397 C 0 0 0 0 0 0 8.3621 -2.3410 -0.9701 C 0 0 0 0 0 0 7.6933 -2.2234 0.2613 C 0 0 0 0 0 0 6.4257 -1.6126 0.3284 C 0 0 0 0 0 0 5.8296 -1.5279 1.5536 O 0 0 0 0 0 0 8.6586 -1.9992 -3.8090 Br 0 0 0 0 0 0 -1.8479 4.5360 5.6813 C 0 0 0 0 0 0 2.7057 3.4037 2.2289 H 0 0 0 0 0 0 2.4857 5.1567 2.1597 H 0 0 0 0 0 0 2.8813 4.3716 3.6958 H 0 0 0 0 0 0 0.8621 4.8332 5.0908 H 0 0 0 0 0 0 -2.9563 2.8439 1.5315 H 0 0 0 0 0 0 1.0703 3.2734 -1.1534 H 0 0 0 0 0 0 3.2869 2.1687 -0.9601 H 0 0 0 0 0 0 1.4074 -1.2229 0.9608 H 0 0 0 0 0 0 -0.8067 -0.0931 0.7532 H 0 0 0 0 0 0 4.1425 -0.0999 -1.8490 H 0 0 0 0 0 0 6.0563 -0.8636 -2.9928 H 0 0 0 0 0 0 9.3339 -2.8100 -1.0182 H 0 0 0 0 0 0 8.1542 -2.6037 1.1616 H 0 0 0 0 0 0 4.9750 -1.1092 1.4896 H 0 0 0 0 0 0 -1.8510 3.6642 6.3350 H 0 0 0 0 0 0 -1.3750 5.3642 6.2087 H 0 0 0 0 0 0 -2.8817 4.8132 5.4729 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 28 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 33 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 27 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 26 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00934389 > -119.436 > 7.19031e-05 > 1 $$$$ ZINC00940469 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.4383 0.6033 -2.2533 C 0 0 0 0 0 0 -3.4830 0.2217 -1.1306 C 0 0 0 0 0 0 -2.2220 -0.2701 -1.2947 C 0 0 0 0 0 0 -1.3454 -0.6111 -0.0724 C 0 0 2 0 0 0 -1.2309 -1.6953 -0.0613 H 0 0 0 0 0 0 -2.0379 -0.2818 1.1658 N 0 0 0 0 0 0 -3.2790 0.1781 1.2952 C 0 0 0 0 0 0 -3.6649 0.3452 2.5468 N 0 0 0 0 0 0 -2.5290 -0.0755 3.1877 C 0 0 0 0 0 0 -1.5291 -0.4856 2.4028 N 0 0 0 0 0 0 -4.0128 0.4154 0.1438 N 0 0 0 0 0 0 0.0490 0.0132 -0.1223 C 0 0 0 0 0 0 1.1807 -0.7949 -0.3699 C 0 0 0 0 0 0 2.4761 -0.2258 -0.4513 C 0 0 0 0 0 0 2.6215 1.1661 -0.2589 C 0 0 0 0 0 0 1.4949 1.9760 -0.0125 C 0 0 0 0 0 0 0.2126 1.4042 0.0480 C 0 0 0 0 0 0 1.7100 3.8524 0.2339 Br 0 0 0 0 0 0 3.8569 1.7467 -0.3197 O 0 0 0 0 0 0 3.6163 -0.9595 -0.7048 O 0 0 0 0 0 0 3.4653 -2.2832 -1.1925 C 0 0 0 0 0 0 -1.6423 -0.4176 -2.6313 C 0 0 0 0 0 0 -1.6228 0.4653 -3.4869 O 0 0 0 0 0 0 -1.1214 -1.6445 -2.8028 N 0 0 0 0 0 0 -0.3317 -2.1641 -3.8587 C 0 0 0 0 0 0 -0.2643 -1.5986 -5.1538 C 0 0 0 0 0 0 0.5439 -2.1919 -6.1406 C 0 0 0 0 0 0 1.2813 -3.3516 -5.8424 C 0 0 0 0 0 0 1.2096 -3.9231 -4.5579 C 0 0 0 0 0 0 0.3993 -3.3348 -3.5550 C 0 0 0 0 0 0 0.2797 -3.8310 -2.2704 O 0 0 0 0 0 0 0.9536 -5.0411 -1.9547 C 0 0 0 0 0 0 -5.4201 0.8956 -1.8792 H 0 0 0 0 0 0 -4.0394 1.4437 -2.8237 H 0 0 0 0 0 0 -4.5810 -0.2328 -2.9391 H 0 0 0 0 0 0 -2.4426 -0.0938 4.2647 H 0 0 0 0 0 0 -4.9443 0.7841 0.2687 H 0 0 0 0 0 0 1.0383 -1.8561 -0.5022 H 0 0 0 0 0 0 -0.6430 2.0384 0.2286 H 0 0 0 0 0 0 3.7976 2.6815 -0.1869 H 0 0 0 0 0 0 4.4431 -2.6777 -1.4681 H 0 0 0 0 0 0 3.0470 -2.9428 -0.4315 H 0 0 0 0 0 0 2.8360 -2.3110 -2.0832 H 0 0 0 0 0 0 -1.1936 -2.2750 -2.0208 H 0 0 0 0 0 0 -0.8255 -0.7142 -5.4152 H 0 0 0 0 0 0 0.5957 -1.7542 -7.1273 H 0 0 0 0 0 0 1.9024 -3.8046 -6.6019 H 0 0 0 0 0 0 1.7895 -4.8131 -4.3694 H 0 0 0 0 0 0 0.6138 -5.8634 -2.5860 H 0 0 0 0 0 0 2.0347 -4.9341 -2.0520 H 0 0 0 0 0 0 0.7427 -5.3113 -0.9201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 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 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 37 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 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 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00940469 > 4_R_6_3_12_5 > 27.9456 > 9.84258e-05 > 1 > 4_R_6_3_12_5 $$$$ ZINC00940470 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.2927 4.0700 6.5313 C 0 0 0 0 0 0 -2.7784 4.2082 6.4601 C 0 0 0 0 0 0 -1.9953 3.7708 5.4358 C 0 0 0 0 0 0 -0.4761 3.9867 5.4376 C 0 0 1 0 0 0 -0.2361 4.6137 4.5774 H 0 0 0 0 0 0 -0.0740 4.7335 6.6228 N 0 0 0 0 0 0 -0.8561 5.1524 7.6150 C 0 0 0 0 0 0 -0.2172 5.8148 8.5617 N 0 0 0 0 0 0 1.0513 5.7750 8.0436 C 0 0 0 0 0 0 1.1901 5.1440 6.8747 N 0 0 0 0 0 0 -2.2115 4.8617 7.5524 N 0 0 0 0 0 0 0.2776 2.6605 5.3121 C 0 0 0 0 0 0 0.7090 2.2188 4.0420 C 0 0 0 0 0 0 1.3140 0.9477 3.8865 C 0 0 0 0 0 0 1.5034 0.1368 5.0224 C 0 0 0 0 0 0 1.0891 0.5739 6.2978 C 0 0 0 0 0 0 0.4705 1.8287 6.4376 C 0 0 0 0 0 0 1.3276 -0.5249 7.8354 Br 0 0 0 0 0 0 2.0799 -1.0856 4.8425 O 0 0 0 0 0 0 1.7306 0.4257 2.6790 O 0 0 0 0 0 0 1.3727 1.1268 1.4961 C 0 0 0 0 0 0 -2.5645 3.1279 4.2594 C 0 0 0 0 0 0 -2.6769 3.6692 3.1608 O 0 0 0 0 0 0 -2.8889 1.8521 4.5164 N 0 0 0 0 0 0 -3.2154 0.8312 3.5934 C 0 0 0 0 0 0 -3.9496 1.0651 2.4083 C 0 0 0 0 0 0 -4.2405 -0.0023 1.5393 C 0 0 0 0 0 0 -3.8057 -1.3028 1.8544 C 0 0 0 0 0 0 -3.0836 -1.5396 3.0401 C 0 0 0 0 0 0 -2.7853 -0.4727 3.9236 C 0 0 0 0 0 0 -2.0849 -0.6198 5.1048 O 0 0 0 0 0 0 -1.5028 -1.8856 5.3842 C 0 0 0 0 0 0 -4.5850 3.0193 6.5520 H 0 0 0 0 0 0 -4.7066 4.5457 7.4213 H 0 0 0 0 0 0 -4.7600 4.5356 5.6620 H 0 0 0 0 0 0 1.8964 6.2284 8.5416 H 0 0 0 0 0 0 -2.7821 5.2072 8.3103 H 0 0 0 0 0 0 0.5366 2.8605 3.1908 H 0 0 0 0 0 0 0.1380 2.1401 7.4167 H 0 0 0 0 0 0 2.3111 -1.1699 3.9278 H 0 0 0 0 0 0 1.6930 0.5536 0.6261 H 0 0 0 0 0 0 0.2921 1.2612 1.4221 H 0 0 0 0 0 0 1.8622 2.1003 1.4467 H 0 0 0 0 0 0 -2.6456 1.5128 5.4351 H 0 0 0 0 0 0 -4.2957 2.0570 2.1558 H 0 0 0 0 0 0 -4.7985 0.1787 0.6320 H 0 0 0 0 0 0 -4.0298 -2.1223 1.1867 H 0 0 0 0 0 0 -2.7716 -2.5509 3.2503 H 0 0 0 0 0 0 -2.2630 -2.6586 5.5021 H 0 0 0 0 0 0 -0.9475 -1.8296 6.3198 H 0 0 0 0 0 0 -0.8007 -2.1823 4.6036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 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 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 37 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 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 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC00940470 > 4_S_6_3_12_5 > 20.8583 > 5.61726e-05 > 1 > 4_S_6_3_12_5 $$$$ ZINC00955869 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5024 -2.1434 0.6335 C 0 0 0 0 0 0 1.3909 -0.6734 0.2474 C 0 0 0 0 0 0 2.3811 0.2613 0.3498 C 0 0 0 0 0 0 2.1232 1.7334 -0.0068 C 0 0 2 0 0 0 2.2750 2.3144 0.9043 H 0 0 0 0 0 0 0.7319 1.9294 -0.3918 N 0 0 0 0 0 0 -0.2155 1.0013 -0.4874 C 0 0 0 0 0 0 -1.3945 1.4681 -0.8541 N 0 0 0 0 0 0 -1.0820 2.7983 -0.9635 C 0 0 0 0 0 0 0.1825 3.1293 -0.6897 N 0 0 0 0 0 0 0.1219 -0.3129 -0.2008 N 0 0 0 0 0 0 3.0736 2.2497 -1.0873 C 0 0 0 0 0 0 4.1394 3.1071 -0.7379 C 0 0 0 0 0 0 5.0490 3.5755 -1.7196 C 0 0 0 0 0 0 4.8668 3.1736 -3.0619 C 0 0 0 0 0 0 3.8067 2.3147 -3.4139 C 0 0 0 0 0 0 2.9162 1.8499 -2.4314 C 0 0 0 0 0 0 3.5855 1.7684 -5.2249 Br 0 0 0 0 0 0 5.7220 3.6067 -4.0356 O 0 0 0 0 0 0 6.1144 4.4072 -1.4429 O 0 0 0 0 0 0 6.3764 4.7400 -0.0881 C 0 0 0 0 0 0 3.7106 -0.0582 0.8659 C 0 0 0 0 0 0 4.2380 0.5472 1.7970 O 0 0 0 0 0 0 4.3146 -1.0257 0.1518 N 0 0 0 0 0 0 5.6002 -1.6059 0.3226 C 0 0 0 0 0 0 6.1450 -2.3040 -0.7769 C 0 0 0 0 0 0 7.4070 -2.9212 -0.6783 C 0 0 0 0 0 0 8.1331 -2.8530 0.5253 C 0 0 0 0 0 0 7.5931 -2.1698 1.6309 C 0 0 0 0 0 0 6.3314 -1.5515 1.5342 C 0 0 0 0 0 0 0.5295 -2.6367 0.6439 H 0 0 0 0 0 0 2.1361 -2.6871 -0.0676 H 0 0 0 0 0 0 1.9275 -2.2490 1.6331 H 0 0 0 0 0 0 -1.8090 3.5443 -1.2509 H 0 0 0 0 0 0 -0.6271 -0.9880 -0.2542 H 0 0 0 0 0 0 4.2487 3.3883 0.2987 H 0 0 0 0 0 0 2.1099 1.1909 -2.7177 H 0 0 0 0 0 0 5.4707 3.2755 -4.8852 H 0 0 0 0 0 0 5.5561 5.3123 0.3471 H 0 0 0 0 0 0 6.5574 3.8488 0.5147 H 0 0 0 0 0 0 7.2721 5.3589 -0.0377 H 0 0 0 0 0 0 3.7871 -1.3552 -0.6399 H 0 0 0 0 0 0 5.6056 -2.3663 -1.7107 H 0 0 0 0 0 0 7.8197 -3.4463 -1.5275 H 0 0 0 0 0 0 9.1022 -3.3250 0.6016 H 0 0 0 0 0 0 8.1459 -2.1192 2.5577 H 0 0 0 0 0 0 5.9431 -1.0465 2.4060 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 11 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 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 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 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00955869 > 4_R_6_3_12_5 > 31.0562 > 6.33529e-05 > 1 > 4_R_6_3_12_5 $$$$ ZINC00955870 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.6058 3.0288 0.1275 C 0 0 0 0 0 0 -3.5245 1.5108 0.0236 C 0 0 0 0 0 0 -2.3801 0.7666 0.0312 C 0 0 0 0 0 0 -2.4300 -0.7681 -0.0137 C 0 0 1 0 0 0 -1.9851 -1.1299 0.9146 H 0 0 0 0 0 0 -3.8096 -1.2342 -0.0213 N 0 0 0 0 0 0 -4.9111 -0.4893 -0.0317 C 0 0 0 0 0 0 -6.0333 -1.1844 -0.0276 N 0 0 0 0 0 0 -5.5095 -2.4509 -0.0021 C 0 0 0 0 0 0 -4.1767 -2.5358 0.0135 N 0 0 0 0 0 0 -4.7704 0.8904 -0.0410 N 0 0 0 0 0 0 -1.6539 -1.3422 -1.1978 C 0 0 0 0 0 0 -0.4634 -2.0690 -0.9801 C 0 0 0 0 0 0 0.2808 -2.5759 -2.0739 C 0 0 0 0 0 0 -0.1854 -2.3462 -3.3837 C 0 0 0 0 0 0 -1.3735 -1.6200 -3.6101 C 0 0 0 0 0 0 -2.1029 -1.1197 -2.5175 C 0 0 0 0 0 0 -2.0022 -1.2895 -5.3775 Br 0 0 0 0 0 0 0.5516 -2.8403 -4.4186 O 0 0 0 0 0 0 1.4566 -3.2890 -1.9546 O 0 0 0 0 0 0 1.9875 -3.4842 -0.6514 C 0 0 0 0 0 0 -1.0539 1.3691 0.1442 C 0 0 0 0 0 0 -0.2391 1.0563 1.0104 O 0 0 0 0 0 0 -0.8023 2.2331 -0.8561 N 0 0 0 0 0 0 0.3653 3.0010 -1.1097 C 0 0 0 0 0 0 0.5521 3.4805 -2.4241 C 0 0 0 0 0 0 1.6770 4.2644 -2.7458 C 0 0 0 0 0 0 2.6214 4.5837 -1.7525 C 0 0 0 0 0 0 2.4371 4.1207 -0.4362 C 0 0 0 0 0 0 1.3132 3.3359 -0.1126 C 0 0 0 0 0 0 -3.2414 3.5051 -0.7832 H 0 0 0 0 0 0 -4.6288 3.3719 0.2882 H 0 0 0 0 0 0 -3.0087 3.3909 0.9662 H 0 0 0 0 0 0 -6.1295 -3.3359 0.0111 H 0 0 0 0 0 0 -5.6257 1.4269 -0.0229 H 0 0 0 0 0 0 -0.1324 -2.2184 0.0367 H 0 0 0 0 0 0 -3.0108 -0.5644 -2.7012 H 0 0 0 0 0 0 1.3016 -3.2941 -4.0603 H 0 0 0 0 0 0 2.9240 -4.0372 -0.7227 H 0 0 0 0 0 0 2.2032 -2.5334 -0.1615 H 0 0 0 0 0 0 1.3082 -4.0666 -0.0274 H 0 0 0 0 0 0 -1.5332 2.3060 -1.5451 H 0 0 0 0 0 0 -0.1593 3.2443 -3.2022 H 0 0 0 0 0 0 1.8162 4.6200 -3.7565 H 0 0 0 0 0 0 3.4852 5.1846 -1.9989 H 0 0 0 0 0 0 3.1576 4.3681 0.3297 H 0 0 0 0 0 0 1.1959 3.0073 0.9094 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 11 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 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 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 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC00955870 > 4_S_6_3_12_5 > 28.7954 > 0.000110095 > 1 > 4_S_6_3_12_5 $$$$ ZINC00958574 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -3.9202 2.8499 -0.0781 C 0 0 0 0 0 0 -2.5668 3.5448 0.0062 C 0 0 0 0 0 0 -1.3556 2.9300 0.1496 C 0 0 0 0 0 0 -0.0620 3.7484 0.2913 C 0 0 2 0 0 0 0.3906 3.4768 1.2464 H 0 0 0 0 0 0 -0.3639 5.1710 0.3582 N 0 0 0 0 0 0 -1.5586 5.7509 0.2072 C 0 0 0 0 0 0 -1.5482 7.0708 0.3091 N 0 0 0 0 0 0 -0.2111 7.2168 0.5429 C 0 0 0 0 0 0 0.5568 6.1350 0.6022 N 0 0 0 0 0 0 0.4925 8.8102 0.7885 S 0 0 0 0 0 0 -0.8777 9.9793 0.5809 C 0 0 0 0 0 0 -0.3675 11.4040 0.7285 C 0 0 0 0 0 0 -0.2046 11.9391 2.0249 C 0 0 0 0 0 0 0.2686 13.2535 2.2014 C 0 0 0 0 0 0 0.5852 14.0424 1.0798 C 0 0 0 0 0 0 0.4305 13.5134 -0.2158 C 0 0 0 0 0 0 -0.0420 12.1986 -0.3981 C 0 0 0 0 0 0 -0.2070 11.5957 -2.0097 Cl 0 0 0 0 0 0 -2.6577 4.9352 -0.0209 N 0 0 0 0 0 0 0.9344 3.4718 -0.8326 C 0 0 0 0 0 0 0.5883 3.7571 -2.1820 C 0 0 0 0 0 0 1.4972 3.4986 -3.2331 C 0 0 0 0 0 0 2.7454 2.9518 -2.8982 C 0 0 0 0 0 0 3.0863 2.6721 -1.5913 C 0 0 0 0 0 0 2.2030 2.9194 -0.5290 C 0 0 0 0 0 0 4.3395 2.1536 -1.5497 O 0 0 0 0 0 0 4.7870 2.1243 -2.8805 C 0 0 0 0 0 0 3.7734 2.6183 -3.7185 O 0 0 0 0 0 0 -1.2215 1.4784 0.2595 C 0 0 0 0 0 0 -0.6617 0.8874 1.1744 O 0 0 0 0 0 0 -1.7270 0.8024 -0.7677 N 0 0 0 0 0 0 -4.0339 2.1300 0.7341 H 0 0 0 0 0 0 -4.7479 3.5563 -0.0020 H 0 0 0 0 0 0 -4.0283 2.3197 -1.0243 H 0 0 0 0 0 0 -1.3568 9.8178 -0.3842 H 0 0 0 0 0 0 -1.6346 9.7772 1.3391 H 0 0 0 0 0 0 -0.4371 11.3356 2.8906 H 0 0 0 0 0 0 0.3927 13.6543 3.1974 H 0 0 0 0 0 0 0.9510 15.0503 1.2119 H 0 0 0 0 0 0 0.6784 14.1162 -1.0771 H 0 0 0 0 0 0 -3.5529 5.3951 -0.0988 H 0 0 0 0 0 0 -0.3775 4.1823 -2.4133 H 0 0 0 0 0 0 1.2466 3.7159 -4.2606 H 0 0 0 0 0 0 2.4917 2.6904 0.4864 H 0 0 0 0 0 0 5.0291 1.0990 -3.1625 H 0 0 0 0 0 0 5.6777 2.7459 -2.9791 H 0 0 0 0 0 0 -1.6318 -0.2003 -0.7625 H 0 0 0 0 0 0 -2.1534 1.2933 -1.5356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 20 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 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 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 2 0 0 0 9 11 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 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 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00958574 > 4_R_6_3_21_5 > 15.1979 > 9.02565e-05 > 1 > 4_R_6_3_21_5 $$$$ ZINC00958575 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.6990 -2.3783 -5.9885 C 0 0 0 0 0 0 2.6820 -1.2808 -5.7006 C 0 0 0 0 0 0 1.9404 -0.6089 -6.6302 C 0 0 0 0 0 0 0.8936 0.4344 -6.2071 C 0 0 1 0 0 0 -0.0708 0.1020 -6.5948 H 0 0 0 0 0 0 0.7725 0.4755 -4.7568 N 0 0 0 0 0 0 1.5160 -0.1870 -3.8654 C 0 0 0 0 0 0 1.1953 0.0405 -2.6014 N 0 0 0 0 0 0 0.1711 0.9122 -2.8358 C 0 0 0 0 0 0 -0.1510 1.2091 -4.0895 N 0 0 0 0 0 0 -0.7333 1.6200 -1.5034 S 0 0 0 0 0 0 0.0560 0.9909 0.0028 C 0 0 0 0 0 0 -0.6244 1.5818 1.2274 C 0 0 0 0 0 0 -1.8188 0.9915 1.6952 C 0 0 0 0 0 0 -2.4791 1.5128 2.8244 C 0 0 0 0 0 0 -1.9494 2.6320 3.4932 C 0 0 0 0 0 0 -0.7618 3.2291 3.0290 C 0 0 0 0 0 0 -0.0973 2.7120 1.8993 C 0 0 0 0 0 0 1.3533 3.4868 1.3671 Cl 0 0 0 0 0 0 2.5099 -1.0308 -4.3405 N 0 0 0 0 0 0 1.1996 1.8282 -6.7515 C 0 0 0 0 0 0 2.4003 2.4937 -6.3804 C 0 0 0 0 0 0 2.7005 3.7801 -6.8830 C 0 0 0 0 0 0 1.7766 4.3721 -7.7576 C 0 0 0 0 0 0 0.6109 3.7311 -8.1219 C 0 0 0 0 0 0 0.2884 2.4540 -7.6372 C 0 0 0 0 0 0 -0.0951 4.5199 -8.9707 O 0 0 0 0 0 0 0.6620 5.6927 -9.1240 C 0 0 0 0 0 0 1.8395 5.5835 -8.3656 O 0 0 0 0 0 0 2.0330 -0.8929 -8.0613 C 0 0 0 0 0 0 1.0912 -1.1893 -8.7856 O 0 0 0 0 0 0 3.2547 -0.7580 -8.5684 N 0 0 0 0 0 0 4.0204 -2.8867 -5.0786 H 0 0 0 0 0 0 3.2713 -3.1354 -6.6479 H 0 0 0 0 0 0 4.5890 -1.9697 -6.4670 H 0 0 0 0 0 0 -0.0292 -0.0958 0.0207 H 0 0 0 0 0 0 1.1216 1.2167 -0.0178 H 0 0 0 0 0 0 -2.2359 0.1377 1.1808 H 0 0 0 0 0 0 -3.3943 1.0563 3.1742 H 0 0 0 0 0 0 -2.4551 3.0359 4.3582 H 0 0 0 0 0 0 -0.3575 4.0914 3.5384 H 0 0 0 0 0 0 3.0354 -1.5442 -3.6481 H 0 0 0 0 0 0 3.0933 2.0183 -5.7016 H 0 0 0 0 0 0 3.6067 4.2964 -6.6039 H 0 0 0 0 0 0 -0.6298 1.9711 -7.9381 H 0 0 0 0 0 0 0.0819 6.5486 -8.7768 H 0 0 0 0 0 0 0.9144 5.8302 -10.1760 H 0 0 0 0 0 0 4.0195 -0.4783 -7.9775 H 0 0 0 0 0 0 3.3716 -0.9074 -9.5576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 20 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 6 1 0 0 0 4 21 1 0 0 0 6 10 1 0 0 0 6 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 2 0 0 0 9 11 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 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 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC00958575 > 4_S_6_3_21_5 > 15.1979 > 9.85858e-05 > 1 > 4_S_6_3_21_5 $$$$ ZINC00986279 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.2671 2.3025 -2.9165 C 0 0 0 0 0 0 -1.3895 2.3313 -1.8632 C 0 0 0 0 0 0 -2.7522 2.3268 -2.5775 C 0 0 0 0 0 0 -1.2844 3.5969 -0.9921 C 0 0 0 0 0 0 -1.3219 1.1060 -1.0453 N 0 0 1 0 0 0 -0.1830 0.7787 0.2142 S 0 0 0 0 0 0 -0.3067 -0.6557 0.5070 O 0 0 0 0 0 0 1.1107 1.3678 -0.1595 O 0 0 0 0 0 0 -0.8584 1.6641 1.6183 C 0 0 0 0 0 0 -0.1392 2.7244 2.2004 C 0 0 0 0 0 0 -0.6894 3.4272 3.2907 C 0 0 0 0 0 0 -1.9636 3.0719 3.8005 C 0 0 0 0 0 0 -2.6654 1.9926 3.2186 C 0 0 0 0 0 0 -2.1176 1.2928 2.1250 C 0 0 0 0 0 0 -2.5665 3.7235 4.9090 N 0 0 0 0 0 0 -2.3382 4.9580 5.3882 C 0 0 0 0 0 0 -1.6144 5.7946 4.8525 O 0 0 0 0 0 0 -3.1423 5.3147 6.6045 C 0 0 0 0 0 0 -3.6029 6.6389 6.7780 C 0 0 0 0 0 0 -4.3477 6.9928 7.9204 C 0 0 0 0 0 0 -4.6285 6.0256 8.9042 C 0 0 0 0 0 0 -4.1574 4.7084 8.7488 C 0 0 0 0 0 0 -3.4134 4.3539 7.6073 C 0 0 0 0 0 0 -4.5573 3.2743 10.2158 I 0 0 0 0 0 0 -0.3073 1.3941 -3.5187 H 0 0 0 0 0 0 -0.3402 3.1507 -3.5979 H 0 0 0 0 0 0 0.7225 2.3454 -2.4617 H 0 0 0 0 0 0 -3.5802 2.3416 -1.8677 H 0 0 0 0 0 0 -2.8636 3.1999 -3.2221 H 0 0 0 0 0 0 -2.8712 1.4445 -3.2082 H 0 0 0 0 0 0 -0.3055 3.6829 -0.5201 H 0 0 0 0 0 0 -1.4187 4.4972 -1.5930 H 0 0 0 0 0 0 -2.0420 3.6166 -0.2080 H 0 0 0 0 0 0 -2.1837 0.5745 -0.9477 H 0 0 0 0 0 0 0.8298 2.9951 1.8063 H 0 0 0 0 0 0 -0.1128 4.2314 3.7247 H 0 0 0 0 0 0 -3.6319 1.6950 3.5993 H 0 0 0 0 0 0 -2.6484 0.4673 1.6743 H 0 0 0 0 0 0 -3.2997 3.2212 5.3820 H 0 0 0 0 0 0 -3.3822 7.3876 6.0288 H 0 0 0 0 0 0 -4.6989 8.0073 8.0435 H 0 0 0 0 0 0 -5.1970 6.2948 9.7825 H 0 0 0 0 0 0 -3.0431 3.3427 7.5218 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 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 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 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 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC00986279 > -4.01268 > 7.29539e-05 > 1 > 5_S_6_2_34 $$$$ ZINC01012552 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.4813 -1.2460 -1.1520 C 0 0 0 0 0 0 -9.6978 0.1468 -1.1151 C 0 0 0 0 0 0 -8.5995 1.0281 -1.0535 C 0 0 0 0 0 0 -7.2901 0.5088 -1.0248 C 0 0 0 0 0 0 -7.0688 -0.8818 -1.0681 C 0 0 0 0 0 0 -8.1689 -1.7610 -1.1306 C 0 0 0 0 0 0 -5.8938 1.6275 -0.9303 S 0 0 0 0 0 0 -6.3297 2.9702 -1.3369 O 0 0 0 0 0 0 -4.7325 0.9943 -1.5742 O 0 0 0 0 0 0 -5.5531 1.6783 0.7640 N 0 0 2 0 0 0 -4.6298 0.6838 1.3506 C 0 0 0 0 0 0 -3.1622 1.1150 1.3738 C 0 0 0 0 0 0 -2.5305 1.0283 2.4241 O 0 0 0 0 0 0 -2.6647 1.5582 0.2081 N 0 0 0 0 0 0 -1.3700 2.0446 -0.1197 C 0 0 0 0 0 0 -0.3676 2.3420 0.8365 C 0 0 0 0 0 0 0.8874 2.8301 0.4224 C 0 0 0 0 0 0 1.1528 3.0297 -0.9455 C 0 0 0 0 0 0 0.1602 2.7438 -1.9004 C 0 0 0 0 0 0 -1.0949 2.2564 -1.4881 C 0 0 0 0 0 0 0.5150 3.0160 -3.7495 Br 0 0 0 0 0 0 -6.3421 2.5454 1.6670 C 0 0 0 0 0 0 -5.4420 3.3315 2.6438 C 0 0 0 0 0 0 -6.2819 4.2628 3.5326 C 0 0 0 0 0 0 -7.3695 3.4811 4.2889 C 0 0 0 0 0 0 -8.2594 2.6820 3.3215 C 0 0 0 0 0 0 -7.4211 1.7490 2.4327 C 0 0 0 0 0 0 -10.3244 -1.9210 -1.2022 H 0 0 0 0 0 0 -10.7047 0.5391 -1.1368 H 0 0 0 0 0 0 -8.7517 2.0977 -1.0254 H 0 0 0 0 0 0 -6.0587 -1.2643 -1.0584 H 0 0 0 0 0 0 -8.0065 -2.8289 -1.1658 H 0 0 0 0 0 0 -4.6982 -0.2488 0.7910 H 0 0 0 0 0 0 -4.9286 0.4368 2.3682 H 0 0 0 0 0 0 -3.3296 1.5073 -0.5598 H 0 0 0 0 0 0 -0.5360 2.2106 1.8947 H 0 0 0 0 0 0 1.6462 3.0530 1.1581 H 0 0 0 0 0 0 2.1144 3.4040 -1.2648 H 0 0 0 0 0 0 -1.8451 2.0445 -2.2366 H 0 0 0 0 0 0 -6.8585 3.2843 1.0522 H 0 0 0 0 0 0 -4.8754 2.6547 3.2840 H 0 0 0 0 0 0 -4.7088 3.9173 2.0873 H 0 0 0 0 0 0 -6.7449 5.0356 2.9172 H 0 0 0 0 0 0 -5.6347 4.7814 4.2409 H 0 0 0 0 0 0 -7.9805 4.1682 4.8758 H 0 0 0 0 0 0 -6.9012 2.8015 5.0025 H 0 0 0 0 0 0 -8.8285 3.3703 2.6949 H 0 0 0 0 0 0 -8.9917 2.1013 3.8837 H 0 0 0 0 0 0 -8.0774 1.2271 1.7369 H 0 0 0 0 0 0 -6.9687 0.9823 3.0609 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 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 22 1 0 0 0 11 12 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 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 19 21 1 0 0 0 20 39 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01012552 > -13.5864 > 8.89797e-05 > 1 > 10_R_7_22_11 $$$$ ZINC01027605 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.3247 2.3591 2.4734 C 0 0 0 0 0 0 3.0020 1.4971 1.4578 C 0 0 0 0 0 0 4.1676 0.7885 1.5378 C 0 0 0 0 0 0 4.3639 0.1273 0.2957 C 0 0 0 0 0 0 3.3152 0.4441 -0.5209 C 0 0 0 0 0 0 2.4760 1.2921 0.1887 N 0 0 0 0 0 0 1.2689 1.8469 -0.2941 C 0 0 0 0 0 0 0.0790 1.1254 -0.0793 C 0 0 0 0 0 0 -1.1706 1.6438 -0.4975 C 0 0 0 0 0 0 -1.2191 2.9011 -1.1418 C 0 0 0 0 0 0 -0.0200 3.6240 -1.3535 C 0 0 0 0 0 0 1.2244 3.1082 -0.9347 C 0 0 0 0 0 0 2.4603 3.9120 -1.1964 C 0 0 0 0 0 0 3.3549 3.5292 -1.9489 O 0 0 0 0 0 0 2.4900 5.1069 -0.6039 N 0 0 0 0 0 0 3.4316 6.0402 -1.0635 N 0 0 2 0 0 0 2.7963 7.4085 -1.8659 S 0 0 0 0 0 0 3.9099 8.0453 -2.5790 O 0 0 0 0 0 0 1.5867 6.9594 -2.5722 O 0 0 0 0 0 0 2.3019 8.4664 -0.5068 C 0 0 0 0 0 0 0.9674 8.9088 -0.4059 C 0 0 0 0 0 0 0.5842 9.7232 0.6796 C 0 0 0 0 0 0 1.5322 10.0883 1.6571 C 0 0 0 0 0 0 2.8652 9.6414 1.5524 C 0 0 0 0 0 0 3.2525 8.8270 0.4685 C 0 0 0 0 0 0 1.0597 11.0808 2.9845 Cl 0 0 0 0 0 0 -2.4601 3.3599 -1.5305 O 0 0 0 0 0 0 -2.5311 4.5360 -2.3230 C 0 0 0 0 0 0 -2.3698 0.9876 -0.3107 O 0 0 0 0 0 0 -2.3504 -0.3012 0.2845 C 0 0 0 0 0 0 3.0233 0.0288 -1.9268 C 0 0 0 0 0 0 1.3090 2.0124 2.6647 H 0 0 0 0 0 0 2.8660 2.3422 3.4194 H 0 0 0 0 0 0 2.2756 3.3937 2.1350 H 0 0 0 0 0 0 4.8161 0.7461 2.4010 H 0 0 0 0 0 0 5.1912 -0.5140 0.0275 H 0 0 0 0 0 0 0.1572 0.1723 0.4203 H 0 0 0 0 0 0 -0.0291 4.5804 -1.8555 H 0 0 0 0 0 0 1.7077 5.4541 -0.0714 H 0 0 0 0 0 0 4.0443 5.5389 -1.7151 H 0 0 0 0 0 0 0.2471 8.6271 -1.1607 H 0 0 0 0 0 0 -0.4355 10.0707 0.7641 H 0 0 0 0 0 0 3.5883 9.9255 2.3034 H 0 0 0 0 0 0 4.2715 8.4794 0.3755 H 0 0 0 0 0 0 -3.5683 4.7155 -2.6058 H 0 0 0 0 0 0 -2.1850 5.4105 -1.7708 H 0 0 0 0 0 0 -1.9524 4.4351 -3.2424 H 0 0 0 0 0 0 -1.7592 -1.0042 -0.3040 H 0 0 0 0 0 0 -1.9621 -0.2642 1.3032 H 0 0 0 0 0 0 -3.3679 -0.6885 0.3344 H 0 0 0 0 0 0 3.0133 0.8914 -2.5933 H 0 0 0 0 0 0 3.7804 -0.6645 -2.2928 H 0 0 0 0 0 0 2.0545 -0.4657 -1.9958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 38 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 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01027605 > -10.3703 > 0.00010609 > 1 > 16_R_17_15_40 $$$$ ZINC01032257 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.7631 -2.5282 -4.9211 C 0 0 0 0 0 0 -6.1267 -1.6284 -5.7982 C 0 0 0 0 0 0 -4.9359 -0.9851 -5.4065 C 0 0 0 0 0 0 -4.3806 -1.2358 -4.1344 C 0 0 0 0 0 0 -5.0173 -2.1432 -3.2612 C 0 0 0 0 0 0 -6.2078 -2.7864 -3.6528 C 0 0 0 0 0 0 -3.0909 -0.5553 -3.7188 C 0 0 0 0 0 0 -3.1741 -0.0265 -2.4069 O 0 0 0 0 0 0 -2.1060 0.5851 -1.8789 C 0 0 0 0 0 0 -1.0515 0.7743 -2.4846 O 0 0 0 0 0 0 -2.3836 0.9968 -0.5755 N 0 0 0 0 0 0 -3.7008 0.9139 0.0563 C 0 0 0 0 0 0 -3.5684 1.6636 1.3824 C 0 0 2 0 0 0 -3.8857 2.6990 1.2450 H 0 0 0 0 0 0 -2.0828 1.6379 1.6986 C 0 0 0 0 0 0 -1.3934 1.6065 0.3237 C 0 0 1 0 0 0 -1.2181 2.6257 -0.0234 H 0 0 0 0 0 0 -0.0662 0.8231 0.3874 C 0 0 0 0 0 0 -0.0711 -0.3497 0.7581 O 0 0 0 0 0 0 1.0339 1.4932 0.0058 N 0 0 0 0 0 0 2.3806 1.0440 -0.0289 C 0 0 0 0 0 0 2.8787 0.0145 0.8062 C 0 0 0 0 0 0 4.2333 -0.3643 0.7355 C 0 0 0 0 0 0 5.1026 0.2846 -0.1605 C 0 0 0 0 0 0 4.6174 1.3167 -0.9847 C 0 0 0 0 0 0 3.2632 1.6976 -0.9157 C 0 0 0 0 0 0 7.1130 -0.2790 -0.2637 I 0 0 0 0 0 0 -4.3194 1.0707 2.4186 O 0 0 0 0 0 0 -7.6758 -3.0225 -5.2220 H 0 0 0 0 0 0 -6.5512 -1.4333 -6.7725 H 0 0 0 0 0 0 -4.4511 -0.2984 -6.0854 H 0 0 0 0 0 0 -4.5916 -2.3451 -2.2884 H 0 0 0 0 0 0 -6.6933 -3.4792 -2.9805 H 0 0 0 0 0 0 -2.8567 0.2461 -4.4211 H 0 0 0 0 0 0 -2.2788 -1.2821 -3.7720 H 0 0 0 0 0 0 -4.4864 1.3385 -0.5710 H 0 0 0 0 0 0 -3.9298 -0.1406 0.2224 H 0 0 0 0 0 0 -1.8534 0.7343 2.2682 H 0 0 0 0 0 0 -1.7703 2.4874 2.3061 H 0 0 0 0 0 0 0.8607 2.3959 -0.4039 H 0 0 0 0 0 0 2.2383 -0.4949 1.5112 H 0 0 0 0 0 0 4.6052 -1.1540 1.3715 H 0 0 0 0 0 0 5.2860 1.8145 -1.6713 H 0 0 0 0 0 0 2.9081 2.4888 -1.5597 H 0 0 0 0 0 0 -5.2342 1.0725 2.1797 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 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 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 15 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 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 20 40 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 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01032257 > 13_S_28_12_15_14 > 16_S_11_18_15_17 > -20.3958 > 8.17139e-05 > 1 > 13_S_28_12_15_14 > 16_S_11_18_15_17 $$$$ ZINC01049223 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8686 -1.9057 -10.4346 C 0 0 0 0 0 0 -4.8532 -1.1597 -11.1117 C 0 0 0 0 0 0 -4.5580 0.1319 -11.5871 C 0 0 0 0 0 0 -3.2765 0.6786 -11.3864 C 0 0 0 0 0 0 -2.2897 -0.0646 -10.7097 C 0 0 0 0 0 0 -2.5831 -1.3588 -10.2270 C 0 0 0 0 0 0 -1.5175 -2.1602 -9.4852 C 0 0 0 0 0 0 -1.4388 -1.8316 -7.9865 C 0 0 0 0 0 0 -0.4570 -2.2083 -7.3515 O 0 0 0 0 0 0 -2.4601 -1.1345 -7.4551 N 0 0 0 0 0 0 -2.6555 -0.6973 -6.1185 C 0 0 0 0 0 0 -2.0422 -1.3140 -4.9993 C 0 0 0 0 0 0 -2.2987 -0.8381 -3.6980 C 0 0 0 0 0 0 -3.1745 0.2469 -3.5106 C 0 0 0 0 0 0 -3.7948 0.8631 -4.6132 C 0 0 0 0 0 0 -3.5405 0.3847 -5.9142 C 0 0 0 0 0 0 -3.4684 0.8707 -1.8573 S 0 0 0 0 0 0 -4.1787 -0.1571 -1.0860 O 0 0 0 0 0 0 -3.9925 2.2403 -1.9597 O 0 0 0 0 0 0 -1.8921 0.9771 -1.2029 N 0 0 1 0 0 0 -1.0035 2.0219 -1.6981 C 0 0 0 0 0 0 0.1802 2.1405 -0.7353 C 0 0 1 0 0 0 0.7659 1.2193 -0.7390 H 0 0 0 0 0 0 1.1020 3.3269 -1.0041 C 0 0 0 0 0 0 1.6782 3.5768 0.3723 C 0 0 0 0 0 0 0.4716 3.3147 1.2691 C 0 0 0 0 0 0 -0.3120 2.3372 0.5889 O 0 0 0 0 0 0 -5.8903 1.1388 -12.4965 Br 0 0 0 0 0 0 -4.1070 -2.8982 -10.0778 H 0 0 0 0 0 0 -5.8370 -1.5767 -11.2716 H 0 0 0 0 0 0 -3.0531 1.6689 -11.7559 H 0 0 0 0 0 0 -1.3080 0.3645 -10.5631 H 0 0 0 0 0 0 -0.5422 -1.9727 -9.9362 H 0 0 0 0 0 0 -1.7081 -3.2280 -9.5968 H 0 0 0 0 0 0 -3.1455 -0.8313 -8.1318 H 0 0 0 0 0 0 -1.3778 -2.1578 -5.1142 H 0 0 0 0 0 0 -1.8328 -1.2996 -2.8394 H 0 0 0 0 0 0 -4.4625 1.6973 -4.4524 H 0 0 0 0 0 0 -4.0257 0.8642 -6.7523 H 0 0 0 0 0 0 -1.9534 1.0497 -0.1858 H 0 0 0 0 0 0 -1.5461 2.9678 -1.7382 H 0 0 0 0 0 0 -0.6745 1.7850 -2.7103 H 0 0 0 0 0 0 1.8614 3.1133 -1.7568 H 0 0 0 0 0 0 0.5295 4.1965 -1.3302 H 0 0 0 0 0 0 2.4674 2.8546 0.5864 H 0 0 0 0 0 0 2.0892 4.5794 0.4940 H 0 0 0 0 0 0 0.7582 2.9750 2.2648 H 0 0 0 0 0 0 -0.1255 4.2209 1.3802 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 28 1 0 0 0 4 5 2 0 0 0 4 31 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 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 35 1 0 0 0 11 16 2 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 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 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 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01049223 > 22_R_27_21_24_23 > -2.70828 > 0.000104245 > 1 > 20_R_17_21_40 > 22_R_27_21_24_23 $$$$ ZINC01049224 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.6489 2.8789 -2.2556 C 0 0 0 0 0 0 6.2586 2.2882 -1.1314 C 0 0 0 0 0 0 5.9827 0.9480 -0.8010 C 0 0 0 0 0 0 5.0972 0.1963 -1.5959 C 0 0 0 0 0 0 4.4858 0.7838 -2.7206 C 0 0 0 0 0 0 4.7557 2.1295 -3.0526 C 0 0 0 0 0 0 4.0852 2.7685 -4.2646 C 0 0 0 0 0 0 2.6609 3.2627 -3.9738 C 0 0 0 0 0 0 1.8773 3.4042 -4.9098 O 0 0 0 0 0 0 2.3459 3.5075 -2.6892 N 0 0 0 0 0 0 1.1110 3.9573 -2.1583 C 0 0 0 0 0 0 0.7604 3.5324 -0.8583 C 0 0 0 0 0 0 -0.4603 3.9388 -0.2843 C 0 0 0 0 0 0 -1.3244 4.7837 -1.0069 C 0 0 0 0 0 0 -0.9663 5.2478 -2.2860 C 0 0 0 0 0 0 0.2515 4.8359 -2.8621 C 0 0 0 0 0 0 -2.9084 5.2496 -0.3095 S 0 0 0 0 0 0 -2.9429 4.8524 1.1059 O 0 0 0 0 0 0 -3.2136 6.6263 -0.7209 O 0 0 0 0 0 0 -4.0019 4.2316 -1.1446 N 0 0 2 0 0 0 -3.9157 2.7917 -0.9174 C 0 0 0 0 0 0 -3.7393 2.0883 -2.2705 C 0 0 2 0 0 0 -4.6863 2.0814 -2.8130 H 0 0 0 0 0 0 -3.1869 0.6612 -2.1615 C 0 0 0 0 0 0 -1.7703 0.7859 -2.6915 C 0 0 0 0 0 0 -1.9093 1.9174 -3.6979 C 0 0 0 0 0 0 -2.7823 2.8208 -3.0364 O 0 0 0 0 0 0 6.8028 0.1547 0.7202 Br 0 0 0 0 0 0 5.8733 3.9078 -2.5008 H 0 0 0 0 0 0 6.9425 2.8597 -0.5206 H 0 0 0 0 0 0 4.8913 -0.8331 -1.3409 H 0 0 0 0 0 0 3.8088 0.1966 -3.3256 H 0 0 0 0 0 0 4.0477 2.0456 -5.0806 H 0 0 0 0 0 0 4.6790 3.6094 -4.6241 H 0 0 0 0 0 0 3.0568 3.2388 -2.0244 H 0 0 0 0 0 0 1.4120 2.8765 -0.2991 H 0 0 0 0 0 0 -0.7450 3.6003 0.7013 H 0 0 0 0 0 0 -1.6370 5.9017 -2.8239 H 0 0 0 0 0 0 0.5071 5.1953 -3.8487 H 0 0 0 0 0 0 -3.9266 4.4279 -2.1430 H 0 0 0 0 0 0 -3.0718 2.5724 -0.2623 H 0 0 0 0 0 0 -4.8130 2.4460 -0.4035 H 0 0 0 0 0 0 -3.2227 0.2565 -1.1494 H 0 0 0 0 0 0 -3.7645 -0.0046 -2.8041 H 0 0 0 0 0 0 -1.0912 1.0857 -1.8923 H 0 0 0 0 0 0 -1.3931 -0.1354 -3.1361 H 0 0 0 0 0 0 -0.9555 2.3823 -3.9493 H 0 0 0 0 0 0 -2.3752 1.5661 -4.6200 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 28 1 0 0 0 4 5 2 0 0 0 4 31 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 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 35 1 0 0 0 11 16 2 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 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 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 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01049224 > 22_S_27_21_24_23 > -5.76273 > 0.000129429 > 1 > 20_S_17_21_40 > 22_S_27_21_24_23 $$$$ ZINC01059411 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.4879 -7.0783 -6.1510 C 0 0 0 0 0 0 5.9007 -7.1115 -4.6941 C 0 0 0 0 0 0 7.2341 -7.4005 -4.3407 C 0 0 0 0 0 0 7.6155 -7.4353 -2.9855 C 0 0 0 0 0 0 6.6695 -7.1776 -1.9719 C 0 0 0 0 0 0 5.3313 -6.9019 -2.3291 C 0 0 0 0 0 0 4.9497 -6.8663 -3.6835 C 0 0 0 0 0 0 7.0660 -7.1993 -0.6876 N 0 0 0 0 0 0 6.4615 -6.2827 0.6413 S 0 0 0 0 0 0 7.5276 -6.3213 1.6518 O 0 0 0 0 0 0 5.1304 -6.8365 0.9311 O 0 0 0 0 0 0 6.2976 -4.6139 -0.0155 C 0 0 0 0 0 0 5.0017 -4.0660 -0.1119 C 0 0 0 0 0 0 4.8056 -2.7649 -0.6235 C 0 0 0 0 0 0 5.9264 -2.0203 -1.0582 C 0 0 0 0 0 0 7.2213 -2.5685 -0.9674 C 0 0 0 0 0 0 7.4181 -3.8648 -0.4498 C 0 0 0 0 0 0 9.0310 -4.4867 -0.4035 Cl 0 0 0 0 0 0 3.4128 -2.2200 -0.7488 C 0 0 0 0 0 0 2.4790 -2.9733 -1.0105 O 0 0 0 0 0 0 3.2970 -0.9100 -0.4737 N 0 0 0 0 0 0 2.1430 -0.0805 -0.5213 C 0 0 0 0 0 0 2.1985 1.1449 0.1765 C 0 0 0 0 0 0 1.1040 2.0299 0.1550 C 0 0 0 0 0 0 -0.0558 1.7081 -0.5727 C 0 0 0 0 0 0 -0.1272 0.4745 -1.2695 C 0 0 0 0 0 0 0.9739 -0.4036 -1.2533 C 0 0 0 0 0 0 -1.2529 0.1191 -1.9775 O 0 0 0 0 0 0 -2.4164 0.8676 -1.6447 C 0 0 0 0 0 0 -2.0669 2.3633 -1.6057 C 0 0 0 0 0 0 -1.1020 2.6017 -0.5865 O 0 0 0 0 0 0 5.1568 -8.0668 -6.4702 H 0 0 0 0 0 0 4.6695 -6.3749 -6.3079 H 0 0 0 0 0 0 6.3199 -6.7725 -6.7860 H 0 0 0 0 0 0 7.9703 -7.5978 -5.1064 H 0 0 0 0 0 0 8.6436 -7.6538 -2.7355 H 0 0 0 0 0 0 4.5798 -6.7260 -1.5730 H 0 0 0 0 0 0 3.9210 -6.6557 -3.9391 H 0 0 0 0 0 0 7.9987 -7.5368 -0.5152 H 0 0 0 0 0 0 4.1510 -4.6536 0.2059 H 0 0 0 0 0 0 5.8027 -1.0357 -1.4872 H 0 0 0 0 0 0 8.0728 -1.9990 -1.3114 H 0 0 0 0 0 0 4.1421 -0.4738 -0.1449 H 0 0 0 0 0 0 3.0781 1.4195 0.7402 H 0 0 0 0 0 0 1.1536 2.9657 0.6918 H 0 0 0 0 0 0 0.8930 -1.3238 -1.8121 H 0 0 0 0 0 0 -3.1858 0.6756 -2.3926 H 0 0 0 0 0 0 -2.8094 0.5349 -0.6829 H 0 0 0 0 0 0 -1.6776 2.6955 -2.5692 H 0 0 0 0 0 0 -2.9569 2.9562 -1.3948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 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 40 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 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 21 43 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 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01059411 > 8.16736 > 0.000107298 > 1 $$$$ ZINC01059536 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6979 2.1052 -3.3794 C 0 0 0 0 0 0 -0.4634 1.5311 -1.9915 C 0 0 0 0 0 0 0.4617 0.4768 -1.8437 C 0 0 0 0 0 0 0.7267 -0.0670 -0.5747 C 0 0 0 0 0 0 0.0700 0.4420 0.5592 C 0 0 0 0 0 0 -0.8612 1.4931 0.4312 C 0 0 0 0 0 0 -1.1433 2.0310 -0.8489 C 0 0 0 0 0 0 -2.0549 3.1109 -0.9480 N 0 0 0 0 0 0 -3.2611 3.0671 -1.5317 C 0 0 0 0 0 0 -3.7062 2.0733 -2.1048 O 0 0 0 0 0 0 -4.0993 4.3599 -1.4775 C 0 0 1 0 0 0 -3.6094 5.1071 -0.8517 H 0 0 0 0 0 0 -4.3192 4.9196 -2.8929 C 0 0 0 0 0 0 -5.6917 5.5688 -2.8430 C 0 0 2 0 0 0 -5.5849 6.6017 -2.5067 H 0 0 0 0 0 0 -6.4676 4.7726 -1.7926 C 0 0 0 0 0 0 -5.4526 4.1487 -0.9441 N 0 0 0 0 0 0 -5.7198 3.4683 0.2445 C 0 0 0 0 0 0 -4.8695 3.0825 1.0478 O 0 0 0 0 0 0 -7.0569 3.3233 0.4069 O 0 0 0 0 0 0 -7.5628 2.6192 1.4729 C 0 0 0 0 0 0 -7.2822 1.2448 1.6526 C 0 0 0 0 0 0 -7.8393 0.5422 2.7387 C 0 0 0 0 0 0 -8.6892 1.2047 3.6454 C 0 0 0 0 0 0 -8.9842 2.5696 3.4629 C 0 0 0 0 0 0 -8.4262 3.2725 2.3769 C 0 0 0 0 0 0 -6.3102 5.5441 -4.1103 O 0 0 0 0 0 0 -1.5721 2.0066 1.6721 C 0 0 0 0 0 0 2.1029 -1.6276 -0.3725 I 0 0 0 0 0 0 -1.6367 1.7296 -3.7874 H 0 0 0 0 0 0 -0.7435 3.1936 -3.3516 H 0 0 0 0 0 0 0.1021 1.8252 -4.0647 H 0 0 0 0 0 0 0.9774 0.0789 -2.7050 H 0 0 0 0 0 0 0.2826 0.0136 1.5274 H 0 0 0 0 0 0 -1.8618 3.9156 -0.3760 H 0 0 0 0 0 0 -3.5379 5.6173 -3.1946 H 0 0 0 0 0 0 -4.3307 4.1125 -3.6294 H 0 0 0 0 0 0 -7.1464 5.4102 -1.2236 H 0 0 0 0 0 0 -7.0543 3.9778 -2.2578 H 0 0 0 0 0 0 -6.6323 0.7291 0.9596 H 0 0 0 0 0 0 -7.6138 -0.5057 2.8742 H 0 0 0 0 0 0 -9.1164 0.6649 4.4785 H 0 0 0 0 0 0 -9.6401 3.0774 4.1551 H 0 0 0 0 0 0 -8.6594 4.3179 2.2385 H 0 0 0 0 0 0 -7.1723 5.9269 -4.0445 H 0 0 0 0 0 0 -1.4620 3.0864 1.7685 H 0 0 0 0 0 0 -2.6352 1.7709 1.6155 H 0 0 0 0 0 0 -1.1770 1.5480 2.5785 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 29 1 0 0 0 5 6 2 0 0 0 5 34 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 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01059536 > 11_R_17_9_13_12 > 14_R_27_16_13_15 > -11.4541 > 7.48743e-05 > 1 > 11_R_17_9_13_12 > 14_R_27_16_13_15 $$$$ ZINC01062631 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.8054 1.9583 -1.3103 C 0 0 0 0 0 0 0.0246 1.3946 -0.1356 C 0 0 0 0 0 0 -0.6575 1.7583 1.2021 C 0 0 0 0 0 0 1.4543 1.9813 -0.1758 C 0 0 0 0 0 0 1.4762 3.4287 -0.0315 N 0 0 0 0 0 0 2.6281 4.1872 -0.1670 C 0 0 0 0 0 0 3.8010 3.7545 -0.5083 N 0 0 0 0 0 0 4.9194 4.9978 -0.5661 S 0 0 0 0 0 0 5.9151 4.8564 0.5067 O 0 0 0 0 0 0 5.3395 5.2576 -1.9513 O 0 0 0 0 0 0 3.7782 6.2443 -0.0961 C 0 0 0 0 0 0 2.5418 5.6487 0.0928 C 0 0 0 0 0 0 1.4342 6.4310 0.4800 C 0 0 0 0 0 0 1.6265 7.8214 0.6647 C 0 0 0 0 0 0 2.9000 8.4119 0.4658 C 0 0 0 0 0 0 4.0037 7.6184 0.0782 C 0 0 0 0 0 0 0.1543 -0.1461 -0.2686 C 0 0 0 0 0 0 -1.1355 -0.8291 -0.3314 N 0 0 0 0 0 0 -1.7132 -1.4878 0.6819 C 0 0 0 0 0 0 -1.2181 -1.5692 1.8027 O 0 0 0 0 0 0 -3.0419 -2.1023 0.3531 C 0 0 0 0 0 0 -4.0415 -1.2980 -0.2440 C 0 0 0 0 0 0 -5.3097 -1.8311 -0.5448 C 0 0 0 0 0 0 -5.5921 -3.1765 -0.2478 C 0 0 0 0 0 0 -4.6055 -3.9844 0.3480 C 0 0 0 0 0 0 -3.3333 -3.4592 0.6518 C 0 0 0 0 0 0 -2.0440 -4.6436 1.4108 Br 0 0 0 0 0 0 -1.8227 1.5666 -1.3140 H 0 0 0 0 0 0 -0.8887 3.0441 -1.2695 H 0 0 0 0 0 0 -0.3520 1.7050 -2.2695 H 0 0 0 0 0 0 -0.1039 1.3477 2.0481 H 0 0 0 0 0 0 -0.7384 2.8337 1.3536 H 0 0 0 0 0 0 -1.6704 1.3600 1.2610 H 0 0 0 0 0 0 2.0623 1.5472 0.6206 H 0 0 0 0 0 0 1.9447 1.7138 -1.1141 H 0 0 0 0 0 0 0.5964 3.8280 0.2538 H 0 0 0 0 0 0 0.4610 5.9908 0.6352 H 0 0 0 0 0 0 0.7929 8.4424 0.9622 H 0 0 0 0 0 0 3.0295 9.4752 0.6118 H 0 0 0 0 0 0 4.9871 8.0363 -0.0809 H 0 0 0 0 0 0 0.6990 -0.3960 -1.1802 H 0 0 0 0 0 0 0.7585 -0.5468 0.5490 H 0 0 0 0 0 0 -1.6149 -0.8402 -1.2171 H 0 0 0 0 0 0 -3.8432 -0.2573 -0.4575 H 0 0 0 0 0 0 -6.0684 -1.2069 -0.9957 H 0 0 0 0 0 0 -6.5643 -3.5902 -0.4743 H 0 0 0 0 0 0 -4.8201 -5.0190 0.5726 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 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 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 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 M END > ZINC01062631 > 23.6446 > 8.59025e-05 > 1 $$$$ ZINC01072136 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.0121 2.6784 0.5705 C 0 0 0 0 0 0 3.5410 2.5214 0.3662 C 0 0 0 0 0 0 2.8090 1.3815 0.1388 C 0 0 0 0 0 0 1.4357 1.7927 0.0059 C 0 0 0 0 0 0 0.2153 1.1206 -0.2399 C 0 0 0 0 0 0 -1.0022 1.8252 -0.3167 C 0 0 0 0 0 0 -1.0277 3.2229 -0.1490 C 0 0 0 0 0 0 0.1697 3.9218 0.0954 C 0 0 0 0 0 0 1.3785 3.2077 0.1690 C 0 0 0 0 0 0 2.6798 3.6061 0.3869 N 0 0 0 0 0 0 2.9837 4.5550 0.5455 H 0 0 0 0 0 0 -2.6199 0.8839 -0.6491 Br 0 0 0 0 0 0 3.3398 -0.0167 0.0384 C 0 0 0 0 0 0 3.3581 -0.5106 -1.4127 C 0 0 0 0 0 0 3.9281 -1.8555 -1.4945 N 0 0 2 0 0 0 3.7049 -2.7471 -2.9442 S 0 0 0 0 0 0 4.3219 -4.0591 -2.7023 O 0 0 0 0 0 0 2.2778 -2.6596 -3.2842 O 0 0 0 0 0 0 4.6880 -1.8455 -4.1602 C 0 0 0 0 0 0 5.9714 -2.3506 -4.4477 C 0 0 0 0 0 0 6.8048 -1.7202 -5.3882 C 0 0 0 0 0 0 6.3306 -0.5609 -6.0459 C 0 0 0 0 0 0 5.0503 -0.0487 -5.7602 C 0 0 0 0 0 0 4.2065 -0.6807 -4.8117 C 0 0 0 0 0 0 2.9539 -0.2000 -4.4890 O 0 0 0 0 0 0 2.4420 0.9215 -5.1927 C 0 0 0 0 0 0 8.0425 -2.2844 -5.6043 O 0 0 0 0 0 0 8.8938 -1.6888 -6.5725 C 0 0 0 0 0 0 5.5681 2.1597 -0.2112 H 0 0 0 0 0 0 5.3120 3.7263 0.5519 H 0 0 0 0 0 0 5.3149 2.2588 1.5303 H 0 0 0 0 0 0 0.2135 0.0499 -0.3735 H 0 0 0 0 0 0 -1.9685 3.7514 -0.2095 H 0 0 0 0 0 0 0.1540 4.9931 0.2240 H 0 0 0 0 0 0 4.3455 -0.0703 0.4569 H 0 0 0 0 0 0 2.7266 -0.6829 0.6464 H 0 0 0 0 0 0 2.3451 -0.5194 -1.8193 H 0 0 0 0 0 0 3.9462 0.1653 -2.0340 H 0 0 0 0 0 0 3.6214 -2.4461 -0.7245 H 0 0 0 0 0 0 6.3192 -3.2373 -3.9385 H 0 0 0 0 0 0 6.9324 -0.0412 -6.7758 H 0 0 0 0 0 0 4.7403 0.8404 -6.2866 H 0 0 0 0 0 0 3.0467 1.8121 -5.0178 H 0 0 0 0 0 0 2.3797 0.7272 -6.2643 H 0 0 0 0 0 0 1.4335 1.1347 -4.8381 H 0 0 0 0 0 0 9.1535 -0.6652 -6.2993 H 0 0 0 0 0 0 9.8212 -2.2581 -6.6344 H 0 0 0 0 0 0 8.4371 -1.6949 -7.5631 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 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 32 1 0 0 0 6 7 1 0 0 0 6 12 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 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 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 17 2 0 0 0 16 18 2 0 0 0 16 19 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 27 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 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01072136 > -2.1951 > 7.07933e-05 > 1 > 15_R_16_14_39 $$$$ ZINC01074200 3D Structure written by MMmdl. 52 57 0 0 1 0 999 V2000 -4.9736 3.2272 -7.1500 C 0 0 0 0 0 0 -4.5193 2.6541 -8.3483 C 0 0 0 0 0 0 -3.2302 2.0962 -8.4032 C 0 0 0 0 0 0 -2.3776 2.1012 -7.2822 C 0 0 0 0 0 0 -2.8321 2.6889 -6.0699 C 0 0 0 0 0 0 -4.1381 3.2433 -6.0182 C 0 0 0 0 0 0 -1.9458 2.6751 -4.9562 C 0 0 0 0 0 0 -0.6766 2.0778 -5.1219 C 0 0 0 0 0 0 -0.3249 1.5132 -6.3561 C 0 0 0 0 0 0 -1.1626 1.5348 -7.4070 N 0 0 0 0 0 0 0.9802 0.8545 -6.5715 C 0 0 0 0 0 0 1.6110 0.1340 -5.5180 C 0 0 0 0 0 0 2.8648 -0.4944 -5.6986 C 0 0 0 0 0 0 3.4737 -0.3849 -6.9567 C 0 0 0 0 0 0 2.8767 0.3072 -7.9879 C 0 0 0 0 0 0 1.6327 0.9367 -7.8289 C 0 0 0 0 0 0 3.6707 0.2580 -9.0875 O 0 0 0 0 0 0 4.7943 -0.4983 -8.7161 C 0 0 0 0 0 0 4.6608 -0.8923 -7.3742 O 0 0 0 0 0 0 -2.2825 3.2664 -3.6149 C 0 0 0 0 0 0 -2.8491 4.3519 -3.5020 O 0 0 0 0 0 0 -1.8886 2.4907 -2.5946 N 0 0 0 0 0 0 -1.9936 2.6823 -1.2536 C 0 0 0 0 0 0 -1.2314 2.0354 -0.2879 C 0 0 0 0 0 0 -1.6394 2.4006 1.0369 C 0 0 0 0 0 0 -2.6369 3.3035 1.0641 C 0 0 0 0 0 0 -3.1763 3.7656 -0.5109 S 0 0 0 0 0 0 -3.1035 3.6979 2.4052 C 0 0 0 0 0 0 -2.3179 2.7236 3.3181 C 0 0 0 0 0 0 -1.2526 2.0200 2.4283 C 0 0 0 0 0 0 -0.1462 1.0537 -0.6163 C 0 0 0 0 0 0 -0.0844 0.4435 -1.6808 O 0 0 0 0 0 0 0.8213 0.9415 0.2846 N 0 0 0 0 0 0 -5.9643 3.6586 -7.0964 H 0 0 0 0 0 0 -5.1562 2.6397 -9.2211 H 0 0 0 0 0 0 -2.8746 1.6487 -9.3180 H 0 0 0 0 0 0 -4.5265 3.6939 -5.1174 H 0 0 0 0 0 0 0.0430 2.0730 -4.3151 H 0 0 0 0 0 0 1.1211 0.0490 -4.5587 H 0 0 0 0 0 0 3.3384 -1.0441 -4.8991 H 0 0 0 0 0 0 1.1810 1.4740 -8.6498 H 0 0 0 0 0 0 4.8655 -1.3819 -9.3516 H 0 0 0 0 0 0 5.6957 0.1044 -8.8335 H 0 0 0 0 0 0 -1.3885 1.6573 -2.8770 H 0 0 0 0 0 0 -2.8426 4.7373 2.6076 H 0 0 0 0 0 0 -4.1832 3.5827 2.5077 H 0 0 0 0 0 0 -1.8830 3.2200 4.1862 H 0 0 0 0 0 0 -3.0100 1.9695 3.6954 H 0 0 0 0 0 0 -1.2609 0.9392 2.5754 H 0 0 0 0 0 0 -0.2560 2.3902 2.6695 H 0 0 0 0 0 0 1.5882 0.3196 0.0872 H 0 0 0 0 0 0 0.7875 1.5022 1.1186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 38 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 39 1 0 0 0 13 14 1 0 0 0 13 40 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 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01074200 > -14.0769 > 5.26722e-05 > 1 $$$$ ZINC01076317 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 3.5157 0.9258 0.2740 C 0 0 0 0 0 0 2.2703 0.4263 1.0251 C 0 0 0 0 0 0 2.5965 0.1193 2.4963 C 0 0 0 0 0 0 1.1372 1.4573 0.9303 C 0 0 0 0 0 0 1.3032 2.5785 1.4055 O 0 0 0 0 0 0 0.0088 1.0408 0.3306 N 0 0 0 0 0 0 -1.1977 1.7528 0.0888 C 0 0 0 0 0 0 -1.2858 3.1653 0.0715 C 0 0 0 0 0 0 -2.5145 3.8008 -0.1944 C 0 0 0 0 0 0 -3.6778 3.0374 -0.4458 C 0 0 0 0 0 0 -3.5815 1.6295 -0.4555 C 0 0 0 0 0 0 -2.3533 0.9933 -0.1901 C 0 0 0 0 0 0 -4.9936 3.6968 -0.7456 C 0 0 0 0 0 0 -5.8440 3.1527 -1.4511 O 0 0 0 0 0 0 -5.2169 4.8697 -0.1497 N 0 0 0 0 0 0 -6.4345 5.5289 -0.3550 N 0 0 0 0 0 0 -6.6665 6.6954 0.2497 C 0 0 0 0 0 0 -5.8253 7.2385 0.9653 O 0 0 0 0 0 0 -7.9834 7.3492 -0.0519 C 0 0 0 0 0 0 -9.1453 6.5841 -0.3028 C 0 0 0 0 0 0 -10.3750 7.2191 -0.5674 C 0 0 0 0 0 0 -10.4695 8.6334 -0.5775 C 0 0 0 0 0 0 -9.3086 9.3917 -0.3107 C 0 0 0 0 0 0 -8.0811 8.7561 -0.0460 C 0 0 0 0 0 0 -9.3885 11.4832 -0.3014 I 0 0 0 0 0 0 -11.6363 9.3236 -0.8298 O 0 0 0 0 0 0 -12.8179 8.5819 -1.0919 C 0 0 0 0 0 0 3.9125 1.8365 0.7258 H 0 0 0 0 0 0 4.3088 0.1782 0.2840 H 0 0 0 0 0 0 3.2864 1.1501 -0.7684 H 0 0 0 0 0 0 1.9430 -0.5006 0.5525 H 0 0 0 0 0 0 2.9660 1.0063 3.0136 H 0 0 0 0 0 0 1.7139 -0.2295 3.0338 H 0 0 0 0 0 0 3.3601 -0.6542 2.5781 H 0 0 0 0 0 0 0.0051 0.0723 0.0570 H 0 0 0 0 0 0 -0.4188 3.7847 0.2483 H 0 0 0 0 0 0 -2.5440 4.8806 -0.2126 H 0 0 0 0 0 0 -4.4577 1.0324 -0.6678 H 0 0 0 0 0 0 -2.3126 -0.0861 -0.1994 H 0 0 0 0 0 0 -4.6086 5.3761 0.4815 H 0 0 0 0 0 0 -7.0360 5.0242 -0.9932 H 0 0 0 0 0 0 -9.1104 5.5041 -0.2856 H 0 0 0 0 0 0 -11.2359 6.5963 -0.7555 H 0 0 0 0 0 0 -7.2073 9.3575 0.1626 H 0 0 0 0 0 0 -12.7108 7.9624 -1.9832 H 0 0 0 0 0 0 -13.0909 7.9534 -0.2432 H 0 0 0 0 0 0 -13.6427 9.2723 -1.2684 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 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 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 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01076317 > -11.9995 > 6.40102e-05 > 1 $$$$ ZINC01076884 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.0885 3.5464 -2.8255 C 0 0 0 0 0 0 -0.8549 3.3146 -1.6370 C 0 0 0 0 0 0 -2.2843 3.7911 -1.9250 C 0 0 0 0 0 0 -0.8796 1.8923 -1.2853 N 0 0 2 0 0 0 0.0835 1.3340 0.0211 S 0 0 0 0 0 0 -0.0556 -0.1279 0.0465 O 0 0 0 0 0 0 1.4021 1.9702 -0.1092 O 0 0 0 0 0 0 -0.7592 2.0226 1.4433 C 0 0 0 0 0 0 -0.1366 3.0092 2.2301 C 0 0 0 0 0 0 -0.8204 3.5555 3.3346 C 0 0 0 0 0 0 -2.1327 3.1210 3.6498 C 0 0 0 0 0 0 -2.7397 2.1212 2.8571 C 0 0 0 0 0 0 -2.0573 1.5769 1.7510 C 0 0 0 0 0 0 -2.8707 3.6132 4.7590 N 0 0 0 0 0 0 -2.7222 4.7700 5.4262 C 0 0 0 0 0 0 -1.9552 5.6740 5.1025 O 0 0 0 0 0 0 -3.6692 4.9524 6.5763 C 0 0 0 0 0 0 -4.0257 3.8702 7.4128 C 0 0 0 0 0 0 -4.9041 4.0658 8.4971 C 0 0 0 0 0 0 -5.4370 5.3504 8.7714 C 0 0 0 0 0 0 -5.0637 6.4303 7.9416 C 0 0 0 0 0 0 -4.1846 6.2338 6.8601 C 0 0 0 0 0 0 -5.8101 8.3519 8.3038 I 0 0 0 0 0 0 -6.3029 5.6168 9.8109 O 0 0 0 0 0 0 -6.6649 4.5542 10.6797 C 0 0 0 0 0 0 0.1418 4.6055 -3.0800 H 0 0 0 0 0 0 1.1033 3.2194 -2.5937 H 0 0 0 0 0 0 -0.2414 3.0097 -3.7155 H 0 0 0 0 0 0 -0.4763 3.8805 -0.7834 H 0 0 0 0 0 0 -2.9314 3.6370 -1.0606 H 0 0 0 0 0 0 -2.3025 4.8559 -2.1599 H 0 0 0 0 0 0 -2.7234 3.2580 -2.7690 H 0 0 0 0 0 0 -0.7232 1.2842 -2.0869 H 0 0 0 0 0 0 0.8615 3.3418 1.9842 H 0 0 0 0 0 0 -0.3156 4.3030 3.9295 H 0 0 0 0 0 0 -3.7359 1.7682 3.0814 H 0 0 0 0 0 0 -2.5151 0.8191 1.1316 H 0 0 0 0 0 0 -3.6462 3.0505 5.0676 H 0 0 0 0 0 0 -3.6174 2.8842 7.2430 H 0 0 0 0 0 0 -5.1496 3.2126 9.1105 H 0 0 0 0 0 0 -3.9054 7.0765 6.2429 H 0 0 0 0 0 0 -7.3394 4.9331 11.4476 H 0 0 0 0 0 0 -7.1886 3.7615 10.1438 H 0 0 0 0 0 0 -5.7928 4.1368 11.1847 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 4 33 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 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 39 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01076884 > -0.943612 > 6.70309e-05 > 1 > 4_R_5_2_33 $$$$ ZINC01076926 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.6060 1.6094 -0.0400 C 0 0 0 0 0 0 -2.2756 2.0949 1.2534 O 0 0 0 0 0 0 -1.5887 3.2902 1.3464 C 0 0 0 0 0 0 -1.1628 4.0454 0.2250 C 0 0 0 0 0 0 -0.4640 5.2541 0.4025 C 0 0 0 0 0 0 -0.1819 5.7203 1.6984 C 0 0 0 0 0 0 -0.5991 4.9799 2.8195 C 0 0 0 0 0 0 -1.3057 3.7649 2.6477 C 0 0 0 0 0 0 -1.7666 2.9456 3.7121 N 0 0 0 0 0 0 -1.7293 3.1324 5.0414 C 0 0 0 0 0 0 -1.2514 4.1187 5.5991 O 0 0 0 0 0 0 -2.3405 2.0130 5.8969 C 0 0 1 0 0 0 -2.7312 1.2389 5.2342 H 0 0 0 0 0 0 -1.2787 1.3790 6.8118 C 0 0 0 0 0 0 -1.9218 0.2689 7.6512 C 0 0 0 0 0 0 -3.1057 0.8009 8.4757 C 0 0 0 0 0 0 -4.0790 1.5104 7.6228 N 0 0 2 0 0 0 -3.5123 2.5545 6.7416 C 0 0 0 0 0 0 -5.6835 1.7410 8.2286 S 0 0 0 0 0 0 -6.4945 2.2795 7.1271 O 0 0 0 0 0 0 -6.0751 0.5040 8.9195 O 0 0 0 0 0 0 -5.4569 3.0316 9.4523 C 0 0 0 0 0 0 -5.2177 2.6857 10.7972 C 0 0 0 0 0 0 -5.0308 3.7029 11.7557 C 0 0 0 0 0 0 -5.0852 5.0567 11.3667 C 0 0 0 0 0 0 -5.3284 5.3978 10.0208 C 0 0 0 0 0 0 -5.5168 4.3835 9.0596 C 0 0 0 0 0 0 -4.8301 6.4256 12.6611 Br 0 0 0 0 0 0 -3.1566 0.6736 0.0566 H 0 0 0 0 0 0 -1.7115 1.4051 -0.6299 H 0 0 0 0 0 0 -3.2434 2.3116 -0.5792 H 0 0 0 0 0 0 -1.3585 3.7197 -0.7847 H 0 0 0 0 0 0 -0.1428 5.8241 -0.4574 H 0 0 0 0 0 0 0.3561 6.6472 1.8365 H 0 0 0 0 0 0 -0.3613 5.3676 3.7978 H 0 0 0 0 0 0 -2.2113 2.0984 3.3904 H 0 0 0 0 0 0 -0.4594 0.9719 6.2181 H 0 0 0 0 0 0 -0.8440 2.1355 7.4675 H 0 0 0 0 0 0 -2.2675 -0.5334 6.9976 H 0 0 0 0 0 0 -1.1791 -0.1757 8.3147 H 0 0 0 0 0 0 -3.5981 -0.0317 8.9805 H 0 0 0 0 0 0 -2.7543 1.4783 9.2550 H 0 0 0 0 0 0 -3.1893 3.3991 7.3527 H 0 0 0 0 0 0 -4.2911 2.9323 6.0772 H 0 0 0 0 0 0 -5.1814 1.6444 11.0832 H 0 0 0 0 0 0 -4.8475 3.4484 12.7895 H 0 0 0 0 0 0 -5.3712 6.4372 9.7290 H 0 0 0 0 0 0 -5.7066 4.6315 8.0252 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 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 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC01076926 > 12_S_10_18_14_13 > 1.86567 > 7.2311e-05 > 1 > 12_S_10_18_14_13 > 17_R_19_18_16 $$$$ ZINC01109119 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4839 3.4775 3.0681 C 0 0 0 0 0 0 -1.9031 4.1153 4.2518 C 0 0 0 0 0 0 -2.0735 3.3691 5.4321 C 0 0 0 0 0 0 -1.8269 1.9842 5.4265 C 0 0 0 0 0 0 -1.4076 1.3439 4.2440 C 0 0 0 0 0 0 -1.2258 2.0895 3.0531 C 0 0 0 0 0 0 -0.8166 1.5217 1.8160 N 0 0 0 0 0 0 -0.3118 0.3071 1.5388 C 0 0 0 0 0 0 -0.1021 -0.5749 2.3682 O 0 0 0 0 0 0 0.0227 0.0443 0.0684 C 0 0 0 0 0 0 -0.1476 1.2434 -0.6893 O 0 0 0 0 0 0 0.1194 1.2023 -2.0394 C 0 0 0 0 0 0 0.5352 0.0376 -2.7353 C 0 0 0 0 0 0 0.7870 0.0890 -4.1211 C 0 0 0 0 0 0 0.6279 1.3019 -4.8165 C 0 0 0 0 0 0 0.2120 2.4629 -4.1400 C 0 0 0 0 0 0 -0.0401 2.4079 -2.7548 C 0 0 0 0 0 0 0.9729 1.3770 -6.5724 S 0 0 0 0 0 0 1.0475 0.0102 -7.1078 O 0 0 0 0 0 0 0.0843 2.3835 -7.1684 O 0 0 0 0 0 0 2.5570 2.0396 -6.6209 N 0 0 2 0 0 0 3.7116 1.2639 -6.1624 C 0 0 0 0 0 0 3.9990 1.5155 -4.6675 C 0 0 0 0 0 0 5.4591 1.9677 -4.5845 C 0 0 0 0 0 0 5.7513 2.5841 -5.9497 C 0 0 0 0 0 0 4.9717 1.7033 -6.9247 C 0 0 0 0 0 0 -2.6958 4.3162 7.1886 I 0 0 0 0 0 0 -1.3592 4.0690 2.1729 H 0 0 0 0 0 0 -2.0950 5.1781 4.2566 H 0 0 0 0 0 0 -1.9614 1.4095 6.3310 H 0 0 0 0 0 0 -1.2385 0.2785 4.2793 H 0 0 0 0 0 0 -0.8699 2.1170 1.0021 H 0 0 0 0 0 0 -0.6374 -0.7425 -0.2996 H 0 0 0 0 0 0 1.0533 -0.3087 0.0053 H 0 0 0 0 0 0 0.6674 -0.9092 -2.2338 H 0 0 0 0 0 0 1.1040 -0.7946 -4.6566 H 0 0 0 0 0 0 0.0850 3.3846 -4.6891 H 0 0 0 0 0 0 -0.3614 3.2998 -2.2367 H 0 0 0 0 0 0 2.5669 3.0261 -6.3729 H 0 0 0 0 0 0 3.5273 0.2044 -6.3528 H 0 0 0 0 0 0 3.3574 2.3011 -4.2660 H 0 0 0 0 0 0 3.8255 0.6233 -4.0641 H 0 0 0 0 0 0 6.1035 1.1007 -4.4308 H 0 0 0 0 0 0 5.6384 2.6617 -3.7624 H 0 0 0 0 0 0 6.8174 2.6198 -6.1772 H 0 0 0 0 0 0 5.3681 3.6048 -5.9870 H 0 0 0 0 0 0 5.5689 0.8226 -7.1668 H 0 0 0 0 0 0 4.7577 2.2083 -7.8683 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 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 12 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01109119 > 6.23626 > 8.13988e-05 > 1 > 21_S_18_22_39 $$$$ ZINC01117517 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.8923 1.7876 7.1121 C 0 0 0 0 0 0 -2.5465 2.2349 7.0451 O 0 0 0 0 0 0 -1.9229 2.2405 5.8169 C 0 0 0 0 0 0 -0.5929 2.7004 5.7784 C 0 0 0 0 0 0 0.1255 2.7425 4.5684 C 0 0 0 0 0 0 -0.4845 2.3252 3.3622 C 0 0 0 0 0 0 -1.8136 1.8548 3.3988 C 0 0 0 0 0 0 -2.5300 1.8142 4.6107 C 0 0 0 0 0 0 0.1714 2.3198 2.1013 N 0 0 0 0 0 0 1.3058 2.9278 1.7112 C 0 0 0 0 0 0 1.9995 3.6396 2.4321 O 0 0 0 0 0 0 1.7354 2.7070 0.2604 C 0 0 0 0 0 0 0.4931 1.8739 -0.7916 S 0 0 0 0 0 0 1.3726 1.8675 -2.3228 C 0 0 0 0 0 0 2.6264 2.2980 -2.4648 N 0 0 0 0 0 0 2.9267 2.1337 -3.7932 N 0 0 0 0 0 0 1.8346 1.6070 -4.3569 C 0 0 0 0 0 0 0.8213 1.4309 -3.4754 N 0 0 0 0 0 0 -0.5256 0.9233 -3.7146 C 0 0 0 0 0 0 -1.3465 1.8562 -4.5828 C 0 0 0 0 0 0 -1.8500 1.5287 -5.7826 C 0 0 0 0 0 0 1.7806 1.3159 -5.7886 C 0 0 0 0 0 0 1.4294 0.0200 -6.2234 C 0 0 0 0 0 0 1.3259 -0.2680 -7.5959 C 0 0 0 0 0 0 1.5849 0.7338 -8.5484 C 0 0 0 0 0 0 1.9578 2.0234 -8.1255 C 0 0 0 0 0 0 2.0653 2.3169 -6.7522 C 0 0 0 0 0 0 2.4487 3.5764 -6.3886 O 0 0 0 0 0 0 0.8234 -2.0127 -8.1597 Br 0 0 0 0 0 0 -4.5500 2.4096 6.5034 H 0 0 0 0 0 0 -3.9827 0.7473 6.7966 H 0 0 0 0 0 0 -4.2409 1.8504 8.1429 H 0 0 0 0 0 0 -0.1157 3.0243 6.6915 H 0 0 0 0 0 0 1.1458 3.0936 4.5970 H 0 0 0 0 0 0 -2.3015 1.5237 2.4940 H 0 0 0 0 0 0 -3.5454 1.4509 4.5881 H 0 0 0 0 0 0 -0.2950 1.8242 1.3559 H 0 0 0 0 0 0 2.6556 2.1218 0.2662 H 0 0 0 0 0 0 1.9778 3.6782 -0.1728 H 0 0 0 0 0 0 -0.4598 -0.0655 -4.1665 H 0 0 0 0 0 0 -1.0487 0.7850 -2.7693 H 0 0 0 0 0 0 -1.5256 2.8475 -4.1888 H 0 0 0 0 0 0 -2.4274 2.2409 -6.3550 H 0 0 0 0 0 0 -1.6960 0.5503 -6.2151 H 0 0 0 0 0 0 1.2364 -0.7621 -5.5054 H 0 0 0 0 0 0 1.5043 0.5108 -9.6021 H 0 0 0 0 0 0 2.1681 2.7902 -8.8572 H 0 0 0 0 0 0 2.7805 3.6204 -5.4982 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 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 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 29 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 28 48 1 0 0 0 M END > ZINC01117517 > -1.29066 > 0.000110522 > 1 $$$$ ZINC01118157 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.2485 1.0256 -1.7285 C 0 0 0 0 0 0 4.2721 1.5527 -0.4229 C 0 0 0 0 0 0 3.0625 1.8243 0.2555 C 0 0 0 0 0 0 1.8340 1.5655 -0.3883 C 0 0 0 0 0 0 1.8110 1.0407 -1.6937 C 0 0 0 0 0 0 3.0191 0.7691 -2.3652 C 0 0 0 0 0 0 0.6139 0.8015 -2.3000 O 0 0 0 0 0 0 3.0655 2.3986 1.6694 C 0 0 1 0 0 0 2.0487 2.6259 1.9943 H 0 0 0 0 0 0 3.7303 1.5274 2.7096 C 0 0 0 0 0 0 4.7882 2.1517 3.2440 C 0 0 0 0 0 0 4.9097 3.4621 2.6605 C 0 0 0 0 0 0 5.7588 4.3067 2.9371 O 0 0 0 0 0 0 3.8964 3.5996 1.7862 N 0 0 0 0 0 0 3.5456 4.8301 1.0829 C 0 0 0 0 0 0 2.8210 5.8040 2.0232 C 0 0 1 0 0 0 3.4554 6.0614 2.8734 H 0 0 0 0 0 0 2.3552 7.0907 1.3462 C 0 0 0 0 0 0 1.1874 7.4881 2.2211 C 0 0 0 0 0 0 0.5575 6.1342 2.5310 C 0 0 0 0 0 0 1.6337 5.1994 2.5317 O 0 0 0 0 0 0 5.6474 1.7118 4.1752 O 0 0 0 0 0 0 3.1965 0.1891 3.0627 C 0 0 0 0 0 0 2.8223 -0.5888 2.1858 O 0 0 0 0 0 0 3.1206 -0.2114 4.5029 C 0 0 0 0 0 0 3.0205 0.7398 5.5480 C 0 0 0 0 0 0 2.9501 0.3222 6.8921 C 0 0 0 0 0 0 2.9734 -1.0484 7.2081 C 0 0 0 0 0 0 3.0633 -2.0030 6.1789 C 0 0 0 0 0 0 3.1340 -1.5866 4.8346 C 0 0 0 0 0 0 2.8788 -1.6087 9.0233 Br 0 0 0 0 0 0 5.1753 0.8153 -2.2420 H 0 0 0 0 0 0 5.2230 1.7410 0.0540 H 0 0 0 0 0 0 0.9001 1.7653 0.1170 H 0 0 0 0 0 0 3.0160 0.3647 -3.3664 H 0 0 0 0 0 0 0.6944 0.3838 -3.1428 H 0 0 0 0 0 0 4.4511 5.2920 0.6865 H 0 0 0 0 0 0 2.9144 4.5959 0.2250 H 0 0 0 0 0 0 3.1352 7.8512 1.2979 H 0 0 0 0 0 0 2.0080 6.8906 0.3314 H 0 0 0 0 0 0 0.4972 8.1776 1.7343 H 0 0 0 0 0 0 1.5470 7.9536 3.1398 H 0 0 0 0 0 0 -0.1457 5.8519 1.7464 H 0 0 0 0 0 0 0.0232 6.1302 3.4815 H 0 0 0 0 0 0 6.2721 2.4150 4.3093 H 0 0 0 0 0 0 2.9904 1.7979 5.3336 H 0 0 0 0 0 0 2.8761 1.0523 7.6846 H 0 0 0 0 0 0 3.0771 -3.0553 6.4224 H 0 0 0 0 0 0 3.2011 -2.3314 4.0531 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 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 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 43 1 0 0 0 20 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01118157 > 8_S_14_10_3_9 > 16_R_21_15_18_17 > 34.5759 > 8.58217e-05 > 1 > 8_S_14_10_3_9 > 16_R_21_15_18_17 $$$$ ZINC01118450 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.7041 2.9146 1.6685 C 0 0 0 0 0 0 -3.0749 4.0926 2.1305 C 0 0 0 0 0 0 -1.7390 4.3088 1.7599 C 0 0 0 0 0 0 -1.0527 3.4124 0.9676 C 0 0 0 0 0 0 -1.6538 2.2347 0.4951 C 0 0 0 0 0 0 -2.9980 1.9764 0.8703 C 0 0 0 0 0 0 -3.7155 0.8466 0.3958 N 0 0 0 0 0 0 -3.3678 -0.4703 0.4093 C 0 0 0 0 0 0 -1.9420 -1.1526 0.9150 S 0 0 0 0 0 0 -4.3774 -1.2534 -0.0325 N 0 0 0 0 0 0 -5.7046 -0.8540 -0.2777 N 0 0 0 0 0 0 -6.4773 -1.5018 -1.1512 C 0 0 0 0 0 0 -6.1097 -2.4978 -1.7709 O 0 0 0 0 0 0 -7.8226 -0.9206 -1.3065 C 0 0 0 0 0 0 -8.9212 -1.3207 -2.0153 C 0 0 0 0 0 0 -9.9252 -0.3324 -1.7957 C 0 0 0 0 0 0 -9.3684 0.6101 -0.9749 C 0 0 0 0 0 0 -8.0949 0.2476 -0.6605 O 0 0 0 0 0 0 -9.8543 1.8938 -0.3751 C 0 0 0 0 0 0 -8.7039 2.5859 0.0999 O 0 0 0 0 0 0 -8.8678 3.8122 0.7024 C 0 0 0 0 0 0 -10.1307 4.4244 0.9433 C 0 0 0 0 0 0 -10.2139 5.6865 1.5730 C 0 0 0 0 0 0 -9.0216 6.3227 1.9557 C 0 0 0 0 0 0 -7.7873 5.7331 1.7235 C 0 0 0 0 0 0 -7.6865 4.4795 1.0982 C 0 0 0 0 0 0 -6.6577 6.5969 2.2130 C 0 0 0 0 0 0 -7.3722 7.7361 2.9796 C 0 0 0 0 0 0 -8.8788 7.6586 2.6318 C 0 0 0 0 0 0 0.2066 3.8700 0.7512 O 0 0 0 0 0 0 0.3006 5.0833 1.4518 C 0 0 0 0 0 0 -0.9320 5.3544 2.0695 O 0 0 0 0 0 0 -4.7328 2.7316 1.9423 H 0 0 0 0 0 0 -3.6002 4.8061 2.7473 H 0 0 0 0 0 0 -1.0976 1.5572 -0.1359 H 0 0 0 0 0 0 -4.6387 1.0497 0.0533 H 0 0 0 0 0 0 -4.2621 -2.2508 -0.1742 H 0 0 0 0 0 0 -6.0353 -0.1138 0.3222 H 0 0 0 0 0 0 -8.9815 -2.2144 -2.6202 H 0 0 0 0 0 0 -10.9273 -0.3085 -2.1991 H 0 0 0 0 0 0 -10.3771 2.4853 -1.1279 H 0 0 0 0 0 0 -10.5433 1.6806 0.4432 H 0 0 0 0 0 0 -11.0537 3.9460 0.6554 H 0 0 0 0 0 0 -11.1720 6.1508 1.7555 H 0 0 0 0 0 0 -6.7203 4.0329 0.9183 H 0 0 0 0 0 0 -5.9735 6.0362 2.8507 H 0 0 0 0 0 0 -6.1014 6.9821 1.3576 H 0 0 0 0 0 0 -7.2593 7.5505 4.0485 H 0 0 0 0 0 0 -6.9405 8.7173 2.7805 H 0 0 0 0 0 0 -9.1657 8.4472 1.9353 H 0 0 0 0 0 0 -9.5111 7.7274 3.5176 H 0 0 0 0 0 0 1.0808 5.0060 2.2102 H 0 0 0 0 0 0 0.5495 5.8878 0.7588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 32 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 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 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 14 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 19 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 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01118450 > 24.0344 > 0.000118753 > 1 $$$$ ZINC01119650 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.3860 2.0351 9.3364 C 0 0 0 0 0 0 -3.6690 2.5896 9.9264 C 0 0 0 0 0 0 -3.7754 2.7724 11.3213 C 0 0 0 0 0 0 -4.9595 3.2850 11.8804 C 0 0 0 0 0 0 -6.0412 3.6163 11.0462 C 0 0 0 0 0 0 -5.9410 3.4360 9.6533 C 0 0 0 0 0 0 -4.7515 2.9199 9.0791 C 0 0 0 0 0 0 -4.5778 2.7161 7.7273 O 0 0 0 0 0 0 -5.6599 3.0280 6.8490 C 0 0 0 0 0 0 -5.2545 2.7203 5.4056 C 0 0 0 0 0 0 -6.0292 2.9873 4.4894 O 0 0 0 0 0 0 -4.0361 2.1771 5.2432 N 0 0 0 0 0 0 -3.3655 1.7864 4.0544 C 0 0 0 0 0 0 -4.0353 1.5109 2.8360 C 0 0 0 0 0 0 -3.3049 1.1139 1.6984 C 0 0 0 0 0 0 -1.9061 0.9845 1.7762 C 0 0 0 0 0 0 -1.2311 1.2422 2.9840 C 0 0 0 0 0 0 -1.9624 1.6374 4.1217 C 0 0 0 0 0 0 -0.9807 0.5168 0.3148 S 0 0 0 0 0 0 -1.5335 -0.7584 -0.1604 O 0 0 0 0 0 0 0.4571 0.6660 0.5830 O 0 0 0 0 0 0 -1.4490 1.7051 -0.8511 N 0 0 2 0 0 0 -0.9279 3.0814 -0.9468 C 0 0 0 0 0 0 0.4757 3.0511 -1.5784 C 0 0 0 0 0 0 -1.8793 3.8645 -1.8681 C 0 0 0 0 0 0 -0.8889 3.7666 0.4320 C 0 0 0 0 0 0 -5.0971 3.5296 13.7614 Br 0 0 0 0 0 0 -1.9538 2.7496 8.6354 H 0 0 0 0 0 0 -1.6450 1.8277 10.1089 H 0 0 0 0 0 0 -2.5873 1.1063 8.8021 H 0 0 0 0 0 0 -2.9515 2.5215 11.9731 H 0 0 0 0 0 0 -6.9493 4.0097 11.4787 H 0 0 0 0 0 0 -6.7949 3.7035 9.0503 H 0 0 0 0 0 0 -5.9209 4.0851 6.9180 H 0 0 0 0 0 0 -6.5415 2.4342 7.0950 H 0 0 0 0 0 0 -3.5256 2.0942 6.1111 H 0 0 0 0 0 0 -5.1093 1.5890 2.7527 H 0 0 0 0 0 0 -3.8101 0.9009 0.7684 H 0 0 0 0 0 0 -0.1565 1.1381 3.0277 H 0 0 0 0 0 0 -1.4321 1.8333 5.0425 H 0 0 0 0 0 0 -2.3862 1.5490 -1.2152 H 0 0 0 0 0 0 0.4700 2.5358 -2.5397 H 0 0 0 0 0 0 0.8560 4.0587 -1.7494 H 0 0 0 0 0 0 1.2000 2.5420 -0.9429 H 0 0 0 0 0 0 -2.8907 3.9073 -1.4617 H 0 0 0 0 0 0 -1.5418 4.8931 -2.0033 H 0 0 0 0 0 0 -1.9393 3.4129 -2.8595 H 0 0 0 0 0 0 -0.1813 3.2825 1.1054 H 0 0 0 0 0 0 -0.5718 4.8063 0.3423 H 0 0 0 0 0 0 -1.8675 3.7692 0.9132 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 27 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 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01119650 > -7.1835 > 9.11411e-05 > 1 > 22_S_19_23_41 $$$$ ZINC01121688 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -4.3382 -3.6815 -2.2645 C 0 0 0 0 0 0 -3.3612 -2.6075 -1.8249 C 0 0 0 0 0 0 -1.9885 -2.9125 -1.7150 C 0 0 0 0 0 0 -1.0708 -1.9251 -1.3067 C 0 0 0 0 0 0 -1.5161 -0.6152 -1.0125 C 0 0 0 0 0 0 -2.8929 -0.3208 -1.1066 C 0 0 0 0 0 0 -3.8131 -1.3049 -1.5147 C 0 0 0 0 0 0 -5.8401 -0.7948 -1.6461 I 0 0 0 0 0 0 -0.5594 0.4497 -0.5623 C 0 0 0 0 0 0 -0.9172 1.3055 0.2435 O 0 0 0 0 0 0 0.6378 0.4130 -1.1724 N 0 0 0 0 0 0 1.7829 1.2367 -0.9910 C 0 0 0 0 0 0 2.8368 1.0797 -1.9193 C 0 0 0 0 0 0 4.0128 1.8473 -1.8048 C 0 0 0 0 0 0 4.1393 2.7775 -0.7568 C 0 0 0 0 0 0 3.1016 2.9423 0.1786 C 0 0 0 0 0 0 1.9269 2.1723 0.0654 C 0 0 0 0 0 0 5.6470 3.7309 -0.5841 S 0 0 0 0 0 0 6.6665 3.1935 -1.4967 O 0 0 0 0 0 0 5.2711 5.1503 -0.6198 O 0 0 0 0 0 0 6.1402 3.4080 1.0417 N 0 0 2 0 0 0 6.8406 2.1997 1.5150 C 0 0 0 0 0 0 8.3231 2.2791 1.1079 C 0 0 0 0 0 0 6.7384 2.1865 3.0500 C 0 0 0 0 0 0 6.1918 0.9186 0.9580 C 0 0 0 0 0 0 -4.8562 -3.3746 -3.1735 H 0 0 0 0 0 0 -3.8324 -4.6255 -2.4677 H 0 0 0 0 0 0 -5.0819 -3.8586 -1.4871 H 0 0 0 0 0 0 -1.6338 -3.9091 -1.9359 H 0 0 0 0 0 0 -0.0280 -2.1906 -1.2074 H 0 0 0 0 0 0 -3.2485 0.6711 -0.8643 H 0 0 0 0 0 0 0.7085 -0.2957 -1.8838 H 0 0 0 0 0 0 2.7553 0.3720 -2.7316 H 0 0 0 0 0 0 4.8206 1.7283 -2.5127 H 0 0 0 0 0 0 3.2113 3.6612 0.9766 H 0 0 0 0 0 0 1.1549 2.3210 0.8054 H 0 0 0 0 0 0 5.5875 3.9146 1.7297 H 0 0 0 0 0 0 8.7863 3.1999 1.4644 H 0 0 0 0 0 0 8.8931 1.4454 1.5192 H 0 0 0 0 0 0 8.4532 2.2496 0.0262 H 0 0 0 0 0 0 5.7016 2.1374 3.3854 H 0 0 0 0 0 0 7.2563 1.3249 3.4738 H 0 0 0 0 0 0 7.1868 3.0790 3.4892 H 0 0 0 0 0 0 6.2876 0.8540 -0.1262 H 0 0 0 0 0 0 6.6719 0.0288 1.3668 H 0 0 0 0 0 0 5.1324 0.8570 1.2088 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 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 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 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 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01121688 > -5.10385 > 0.000103403 > 1 > 21_S_18_22_37 $$$$ ZINC01139953 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9875 -8.8173 -0.3463 C 0 0 0 0 0 0 1.1962 -10.2063 -0.2420 C 0 0 0 0 0 0 0.4812 -11.0907 -1.0696 C 0 0 0 0 0 0 -0.4451 -10.5855 -1.9996 C 0 0 0 0 0 0 -0.6560 -9.1968 -2.1063 C 0 0 0 0 0 0 0.0664 -8.2986 -1.2824 C 0 0 0 0 0 0 -0.0938 -6.8868 -1.3178 N 0 0 0 0 0 0 -0.7089 -6.1028 -2.2200 C 0 0 0 0 0 0 -1.2701 -6.5057 -3.2359 O 0 0 0 0 0 0 -0.6775 -4.6003 -1.9291 C 0 0 0 0 0 0 0.1556 -4.3433 -0.7973 O 0 0 0 0 0 0 0.3140 -3.0376 -0.3904 C 0 0 0 0 0 0 1.1588 -2.8161 0.7178 C 0 0 0 0 0 0 1.3828 -1.5129 1.2045 C 0 0 0 0 0 0 0.7564 -0.4206 0.5776 C 0 0 0 0 0 0 -0.0936 -0.6221 -0.5256 C 0 0 0 0 0 0 -0.3145 -1.9269 -1.0109 C 0 0 0 0 0 0 1.0600 1.2394 1.1772 S 0 0 0 0 0 0 0.0237 2.1392 0.6512 O 0 0 0 0 0 0 1.3471 1.1617 2.6157 O 0 0 0 0 0 0 2.5397 1.6486 0.4083 N 0 0 2 0 0 0 2.5997 1.8457 -1.0406 C 0 0 0 0 0 0 3.2868 0.6446 -1.7196 C 0 0 0 0 0 0 3.4151 0.8654 -3.2350 C 0 0 0 0 0 0 4.1547 2.1766 -3.5482 C 0 0 0 0 0 0 3.4731 3.3753 -2.8677 C 0 0 0 0 0 0 3.3406 3.1580 -1.3517 C 0 0 0 0 0 0 0.7640 -12.9660 -0.9271 Br 0 0 0 0 0 0 1.5470 -8.1557 0.2986 H 0 0 0 0 0 0 1.9048 -10.5976 0.4729 H 0 0 0 0 0 0 -0.9969 -11.2654 -2.6316 H 0 0 0 0 0 0 -1.3827 -8.8501 -2.8252 H 0 0 0 0 0 0 0.3471 -6.3586 -0.5785 H 0 0 0 0 0 0 -1.6985 -4.2645 -1.7419 H 0 0 0 0 0 0 -0.2981 -4.0841 -2.8124 H 0 0 0 0 0 0 1.6388 -3.6543 1.2016 H 0 0 0 0 0 0 2.0263 -1.3437 2.0558 H 0 0 0 0 0 0 -0.5693 0.2278 -0.9938 H 0 0 0 0 0 0 -0.9724 -2.0444 -1.8587 H 0 0 0 0 0 0 3.3303 1.1574 0.8188 H 0 0 0 0 0 0 1.5812 1.9354 -1.4242 H 0 0 0 0 0 0 4.2805 0.4933 -1.2953 H 0 0 0 0 0 0 2.7282 -0.2733 -1.5351 H 0 0 0 0 0 0 2.4221 0.8890 -3.6862 H 0 0 0 0 0 0 3.9398 0.0248 -3.6906 H 0 0 0 0 0 0 4.1934 2.3343 -4.6269 H 0 0 0 0 0 0 5.1899 2.1042 -3.2113 H 0 0 0 0 0 0 2.4838 3.5294 -3.3008 H 0 0 0 0 0 0 4.0389 4.2869 -3.0635 H 0 0 0 0 0 0 2.8093 4.0000 -0.9048 H 0 0 0 0 0 0 4.3332 3.1453 -0.8991 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 28 1 0 0 0 4 5 2 0 0 0 4 31 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 12 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 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01139953 > -4.20544 > 0.000103089 > 1 > 21_S_18_22_40 $$$$ ZINC01141706 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.8938 -1.0273 -1.9665 C 0 0 0 0 0 0 -1.0923 -0.1475 -0.8710 O 0 0 0 0 0 0 0.0021 0.2255 -0.1175 C 0 0 0 0 0 0 1.3215 -0.2348 -0.3593 C 0 0 0 0 0 0 2.4001 0.1908 0.4447 C 0 0 0 0 0 0 2.1518 1.0667 1.5228 C 0 0 0 0 0 0 0.8499 1.5335 1.7718 C 0 0 0 0 0 0 -0.2198 1.1166 0.9558 C 0 0 0 0 0 0 -1.4773 1.5811 1.2191 O 0 0 0 0 0 0 0.5296 2.7252 3.2231 Br 0 0 0 0 0 0 3.7493 -0.3314 0.1639 C 0 0 0 0 0 0 4.9212 0.3316 -0.0247 C 0 0 0 0 0 0 5.0391 1.7973 -0.1044 C 0 0 0 0 0 0 4.1056 2.5939 -0.0439 O 0 0 0 0 0 0 6.2698 2.2913 -0.2634 N 0 0 0 0 0 0 7.4091 1.6036 -0.3875 C 0 0 0 0 0 0 8.4621 2.2208 -0.5293 O 0 0 0 0 0 0 7.3286 0.2475 -0.3534 N 0 0 0 0 0 0 6.1631 -0.4448 -0.2023 C 0 0 0 0 0 0 6.1584 -1.6812 -0.2070 O 0 0 0 0 0 0 8.5448 -0.4926 -0.4921 C 0 0 0 0 0 0 8.9645 -0.8666 -1.7898 C 0 0 0 0 0 0 10.1532 -1.5950 -1.9731 C 0 0 0 0 0 0 10.9346 -1.9575 -0.8618 C 0 0 0 0 0 0 10.5307 -1.5932 0.4384 C 0 0 0 0 0 0 9.3319 -0.8571 0.6359 C 0 0 0 0 0 0 8.9558 -0.5073 1.9557 C 0 0 0 0 0 0 9.7546 -0.8816 3.0533 C 0 0 0 0 0 0 10.9397 -1.6104 2.8470 C 0 0 0 0 0 0 11.3267 -1.9654 1.5418 C 0 0 0 0 0 0 -0.2216 -0.5949 -2.7088 H 0 0 0 0 0 0 -0.5020 -1.9909 -1.6383 H 0 0 0 0 0 0 -1.8501 -1.2108 -2.4562 H 0 0 0 0 0 0 1.5295 -0.9172 -1.1691 H 0 0 0 0 0 0 2.9576 1.3961 2.1614 H 0 0 0 0 0 0 -1.4742 2.1804 1.9514 H 0 0 0 0 0 0 3.7859 -1.4123 0.1877 H 0 0 0 0 0 0 6.3498 3.2949 -0.3071 H 0 0 0 0 0 0 8.3746 -0.5959 -2.6531 H 0 0 0 0 0 0 10.4664 -1.8765 -2.9679 H 0 0 0 0 0 0 11.8463 -2.5172 -1.0127 H 0 0 0 0 0 0 8.0537 0.0515 2.1474 H 0 0 0 0 0 0 9.4578 -0.6086 4.0557 H 0 0 0 0 0 0 11.5526 -1.8974 3.6892 H 0 0 0 0 0 0 12.2385 -2.5250 1.3920 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 11 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 37 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 38 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 26 2 0 0 0 21 22 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 2 0 0 0 24 41 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC01141706 > 3.14824 > 5.32358e-05 > 1 $$$$ ZINC01143716 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.7388 4.1284 -1.2114 C 0 0 0 0 0 0 0.5765 3.3623 -0.9967 C 0 0 0 0 0 0 0.5142 2.4329 0.0645 C 0 0 0 0 0 0 1.6351 2.2924 0.9208 C 0 0 0 0 0 0 2.7964 3.0595 0.7053 C 0 0 0 0 0 0 2.8497 3.9757 -0.3609 C 0 0 0 0 0 0 4.2960 2.8637 1.8593 Br 0 0 0 0 0 0 -0.6998 1.7074 0.2185 N 0 0 0 0 0 0 -0.9760 0.6255 0.9665 C 0 0 0 0 0 0 -0.1672 0.0432 1.6846 O 0 0 0 0 0 0 -2.4128 0.1045 0.8823 C 0 0 0 0 0 0 -3.1261 0.8138 -0.1322 O 0 0 0 0 0 0 -4.4393 0.4707 -0.3634 C 0 0 0 0 0 0 -5.1428 -0.5261 0.3613 C 0 0 0 0 0 0 -6.4886 -0.8116 0.0548 C 0 0 0 0 0 0 -7.1360 -0.1064 -0.9766 C 0 0 0 0 0 0 -6.4517 0.8868 -1.7004 C 0 0 0 0 0 0 -5.1069 1.1709 -1.3904 C 0 0 0 0 0 0 -8.8372 -0.4883 -1.3857 S 0 0 0 0 0 0 -9.4459 -1.2307 -0.2727 O 0 0 0 0 0 0 -9.4620 0.7258 -1.9275 O 0 0 0 0 0 0 -8.6686 -1.5767 -2.7029 N 0 0 2 0 0 0 -8.1097 -2.9141 -2.5006 C 0 0 0 0 0 0 -6.6728 -2.9865 -3.0536 C 0 0 0 0 0 0 -6.0947 -4.4028 -2.9064 C 0 0 0 0 0 0 -7.0002 -5.4486 -3.5777 C 0 0 0 0 0 0 -8.4353 -5.3745 -3.0306 C 0 0 0 0 0 0 -9.0170 -3.9588 -3.1737 C 0 0 0 0 0 0 1.7790 4.8342 -2.0283 H 0 0 0 0 0 0 -0.2660 3.4940 -1.6606 H 0 0 0 0 0 0 1.6322 1.6089 1.7558 H 0 0 0 0 0 0 3.7434 4.5613 -0.5207 H 0 0 0 0 0 0 -1.4859 2.0074 -0.3402 H 0 0 0 0 0 0 -2.3822 -0.9628 0.6578 H 0 0 0 0 0 0 -2.8862 0.2417 1.8556 H 0 0 0 0 0 0 -4.6778 -1.0863 1.1584 H 0 0 0 0 0 0 -7.0298 -1.5694 0.6032 H 0 0 0 0 0 0 -6.9642 1.4259 -2.4840 H 0 0 0 0 0 0 -4.5832 1.9354 -1.9457 H 0 0 0 0 0 0 -8.3766 -1.1017 -3.5538 H 0 0 0 0 0 0 -8.0890 -3.1266 -1.4297 H 0 0 0 0 0 0 -6.6629 -2.7045 -4.1075 H 0 0 0 0 0 0 -6.0253 -2.2774 -2.5373 H 0 0 0 0 0 0 -5.9811 -4.6429 -1.8483 H 0 0 0 0 0 0 -5.0948 -4.4438 -3.3400 H 0 0 0 0 0 0 -6.5940 -6.4488 -3.4212 H 0 0 0 0 0 0 -7.0108 -5.2873 -4.6567 H 0 0 0 0 0 0 -8.4428 -5.6661 -1.9794 H 0 0 0 0 0 0 -9.0711 -6.0910 -3.5520 H 0 0 0 0 0 0 -10.0144 -3.9250 -2.7321 H 0 0 0 0 0 0 -9.1408 -3.7229 -4.2316 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 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 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01143716 > 1.0946 > 0.000116442 > 1 > 22_S_19_23_40 $$$$ ZINC01146873 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -0.0221 3.5686 -2.6810 C 0 0 0 0 0 0 -0.9702 3.5637 -1.4738 C 0 0 0 0 0 0 -2.1159 4.5722 -1.6286 C 0 0 0 0 0 0 -1.5279 2.2231 -1.2784 N 0 0 2 0 0 0 -0.8241 1.1821 -0.1079 S 0 0 0 0 0 0 -1.5019 -0.1138 -0.2407 O 0 0 0 0 0 0 0.6347 1.2947 -0.2487 O 0 0 0 0 0 0 -1.3155 1.9385 1.4395 C 0 0 0 0 0 0 -0.3458 2.2701 2.4036 C 0 0 0 0 0 0 -0.7391 2.8865 3.6090 C 0 0 0 0 0 0 -2.1068 3.1773 3.8522 C 0 0 0 0 0 0 -3.0637 2.8419 2.8710 C 0 0 0 0 0 0 -2.6734 2.2261 1.6655 C 0 0 0 0 0 0 -2.5789 3.7762 4.9985 O 0 0 0 0 0 0 -1.6350 4.1378 6.0082 C 0 0 0 0 0 0 -2.3613 4.7872 7.1890 C 0 0 0 0 0 0 -1.7024 5.2526 8.1159 O 0 0 0 0 0 0 -3.7032 4.8037 7.1126 N 0 0 0 0 0 0 -4.6721 5.3218 8.0142 C 0 0 0 0 0 0 -6.0014 5.4099 7.5467 C 0 0 0 0 0 0 -7.0230 5.9030 8.3814 C 0 0 0 0 0 0 -6.7256 6.3083 9.6952 C 0 0 0 0 0 0 -5.4060 6.2173 10.1741 C 0 0 0 0 0 0 -4.3824 5.7246 9.3413 C 0 0 0 0 0 0 -8.2423 7.0398 10.9337 I 0 0 0 0 0 0 0.7959 2.8596 -2.5441 H 0 0 0 0 0 0 -0.5402 3.3073 -3.6042 H 0 0 0 0 0 0 0.4253 4.5532 -2.8216 H 0 0 0 0 0 0 -0.3970 3.8370 -0.5855 H 0 0 0 0 0 0 -2.7647 4.5680 -0.7519 H 0 0 0 0 0 0 -1.7322 5.5863 -1.7455 H 0 0 0 0 0 0 -2.7326 4.3490 -2.5000 H 0 0 0 0 0 0 -1.6339 1.7069 -2.1499 H 0 0 0 0 0 0 0.6945 2.0490 2.2125 H 0 0 0 0 0 0 0.0305 3.1244 4.3276 H 0 0 0 0 0 0 -4.1077 3.0588 3.0436 H 0 0 0 0 0 0 -3.4020 1.9696 0.9100 H 0 0 0 0 0 0 -1.1029 3.2579 6.3728 H 0 0 0 0 0 0 -0.9053 4.8484 5.6172 H 0 0 0 0 0 0 -4.0489 4.4081 6.2501 H 0 0 0 0 0 0 -6.2511 5.1041 6.5413 H 0 0 0 0 0 0 -8.0369 5.9710 8.0154 H 0 0 0 0 0 0 -5.1772 6.5244 11.1839 H 0 0 0 0 0 0 -3.3854 5.6618 9.7498 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 4 33 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 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 19 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 > ZINC01146873 > -6.42606 > 6.59808e-05 > 1 > 4_R_5_2_33 $$$$ ZINC01164296 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0160 4.2476 -0.6967 C 0 0 0 0 0 0 1.0616 3.2121 -0.6982 C 0 0 0 0 0 0 1.2756 2.0384 0.0569 C 0 0 0 0 0 0 2.4600 1.9234 0.8282 C 0 0 0 0 0 0 3.4148 2.9606 0.8264 C 0 0 0 0 0 0 3.1926 4.1215 0.0644 C 0 0 0 0 0 0 4.5576 2.8511 1.5623 O 0 0 0 0 0 0 0.2563 1.0460 0.0155 N 0 0 0 0 0 0 0.2928 -0.2350 0.4198 C 0 0 0 0 0 0 1.2894 -0.8207 0.8355 O 0 0 0 0 0 0 -0.9961 -0.9831 0.2429 C 0 0 0 0 0 0 -2.2413 -0.3739 0.5149 C 0 0 0 0 0 0 -3.4336 -1.1102 0.3746 C 0 0 0 0 0 0 -3.4091 -2.4605 -0.0310 C 0 0 0 0 0 0 -2.1601 -3.0785 -0.3011 C 0 0 0 0 0 0 -0.9679 -2.3370 -0.1543 C 0 0 0 0 0 0 -1.9872 -4.7953 -0.8308 S 0 0 0 0 0 0 -3.1536 -5.1960 -1.6292 O 0 0 0 0 0 0 -0.6337 -4.9706 -1.3800 O 0 0 0 0 0 0 -2.0331 -5.6717 0.6642 N 0 0 0 0 0 0 -0.8125 -5.7863 1.4785 C 0 0 0 0 0 0 -0.1933 -7.1833 1.3170 C 0 0 0 0 0 0 -0.8751 -8.2678 2.1652 C 0 0 0 0 0 0 -2.3764 -8.4417 1.8839 C 0 0 0 0 0 0 -3.2117 -7.2183 2.2990 C 0 0 0 0 0 0 -3.3244 -6.1333 1.2100 C 0 0 0 0 0 0 -5.0896 -3.3544 -0.1529 Br 0 0 0 0 0 0 1.8483 5.1408 -1.2805 H 0 0 0 0 0 0 0.1666 3.3307 -1.2919 H 0 0 0 0 0 0 2.6487 1.0497 1.4324 H 0 0 0 0 0 0 3.9261 4.9152 0.0651 H 0 0 0 0 0 0 4.6517 2.0156 1.9943 H 0 0 0 0 0 0 -0.6108 1.3247 -0.4126 H 0 0 0 0 0 0 -2.2936 0.6516 0.8533 H 0 0 0 0 0 0 -4.3830 -0.6415 0.5909 H 0 0 0 0 0 0 -0.0180 -2.8157 -0.3496 H 0 0 0 0 0 0 -0.0920 -5.0414 1.1380 H 0 0 0 0 0 0 -1.0143 -5.5454 2.5221 H 0 0 0 0 0 0 0.8570 -7.1347 1.6063 H 0 0 0 0 0 0 -0.1953 -7.4695 0.2637 H 0 0 0 0 0 0 -0.7242 -8.0521 3.2236 H 0 0 0 0 0 0 -0.3712 -9.2174 1.9813 H 0 0 0 0 0 0 -2.7262 -9.3070 2.4479 H 0 0 0 0 0 0 -2.5455 -8.6800 0.8325 H 0 0 0 0 0 0 -2.8398 -6.7986 3.2339 H 0 0 0 0 0 0 -4.2243 -7.5559 2.5238 H 0 0 0 0 0 0 -3.8639 -5.2759 1.6106 H 0 0 0 0 0 0 -3.9305 -6.5182 0.3882 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 8 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 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 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 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 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 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01164296 > 16.6486 > 6.81862e-05 > 1 $$$$ ZINC01208291 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 10.1527 7.6540 1.2851 C 0 0 0 0 0 0 9.0217 6.9276 0.8295 O 0 0 0 0 0 0 8.3984 6.0561 1.7002 C 0 0 0 0 0 0 8.8275 5.8453 3.0323 C 0 0 0 0 0 0 8.1447 4.9422 3.8628 C 0 0 0 0 0 0 7.0294 4.2399 3.3785 C 0 0 0 0 0 0 6.5769 4.4279 2.0555 C 0 0 0 0 0 0 7.2734 5.3457 1.2163 C 0 0 0 0 0 0 6.8879 5.5751 -0.0763 O 0 0 0 0 0 0 5.3946 3.6428 1.6390 C 0 0 0 0 0 0 4.8780 3.7186 0.4648 N 0 0 0 0 0 0 3.7955 2.9485 0.2029 N 0 0 0 0 0 0 3.1647 2.9096 -0.9805 C 0 0 0 0 0 0 3.5155 3.5848 -1.9480 O 0 0 0 0 0 0 1.9514 1.9735 -1.0796 C 0 0 1 0 0 0 1.0548 2.5951 -1.0955 H 0 0 0 0 0 0 2.0005 1.1000 -2.3486 C 0 0 0 0 0 0 0.8222 0.3031 -2.4284 O 0 0 0 0 0 0 0.4713 -0.3209 -1.2538 C 0 0 0 0 0 0 -0.4586 -1.3767 -1.2988 C 0 0 0 0 0 0 -0.8304 -2.0496 -0.1174 C 0 0 0 0 0 0 -1.7569 -3.1118 -0.1643 C 0 0 0 0 0 0 -2.1223 -3.7830 1.0189 C 0 0 0 0 0 0 -1.5631 -3.3950 2.2519 C 0 0 0 0 0 0 -0.6374 -2.3346 2.3047 C 0 0 0 0 0 0 -0.2681 -1.6588 1.1231 C 0 0 0 0 0 0 0.6551 -0.5944 1.1702 C 0 0 0 0 0 0 1.0186 0.0848 -0.0086 C 0 0 0 0 0 0 1.9106 1.1290 0.0759 O 0 0 0 0 0 0 8.7304 4.6671 5.6513 Br 0 0 0 0 0 0 9.8992 8.3021 2.1250 H 0 0 0 0 0 0 10.9663 6.9869 1.5730 H 0 0 0 0 0 0 10.5185 8.2894 0.4785 H 0 0 0 0 0 0 9.6791 6.3643 3.4433 H 0 0 0 0 0 0 6.5249 3.5520 4.0413 H 0 0 0 0 0 0 6.1267 5.0617 -0.3263 H 0 0 0 0 0 0 4.9532 2.9717 2.3781 H 0 0 0 0 0 0 3.4517 2.3520 0.9431 H 0 0 0 0 0 0 2.8806 0.4548 -2.3457 H 0 0 0 0 0 0 2.0582 1.7183 -3.2453 H 0 0 0 0 0 0 -0.8773 -1.6713 -2.2497 H 0 0 0 0 0 0 -2.1903 -3.4166 -1.1059 H 0 0 0 0 0 0 -2.8323 -4.5966 0.9798 H 0 0 0 0 0 0 -1.8448 -3.9112 3.1583 H 0 0 0 0 0 0 -0.2149 -2.0440 3.2555 H 0 0 0 0 0 0 1.0815 -0.2880 2.1134 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 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 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 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 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 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC01208291 > 15_R_29_13_17_16 > 29.7337 > 8.57371e-05 > 1 > 15_R_29_13_17_16 $$$$ ZINC01250676 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.6249 3.5766 -2.4251 C 0 0 0 0 0 0 -1.1234 2.9576 -1.1279 C 0 0 0 0 0 0 -0.1611 2.0137 -0.9780 C 0 0 0 0 0 0 0.2433 1.4723 0.4101 C 0 0 1 0 0 0 0.1057 -0.0445 0.4752 C 0 0 0 0 0 0 -1.0623 -0.8182 0.3438 C 0 0 0 0 0 0 -0.9433 -2.2227 0.4374 C 0 0 0 0 0 0 0.3182 -2.8283 0.6576 C 0 0 0 0 0 0 1.4846 -2.0411 0.7889 C 0 0 0 0 0 0 1.3393 -0.6476 0.6916 C 0 0 0 0 0 0 2.3178 0.3402 0.7878 N 0 0 0 0 0 0 1.7771 1.5555 0.6465 C 0 0 0 0 0 0 2.4017 2.6125 0.6888 O 0 0 0 0 0 0 -2.4937 -3.3107 0.2661 Br 0 0 0 0 0 0 -0.5729 2.1788 1.5210 C 0 0 0 0 0 0 -1.5172 3.1149 1.2207 C 0 0 0 0 0 0 -1.8249 3.4628 -0.0663 O 0 0 0 0 0 0 -2.3159 3.8229 2.1003 N 0 0 0 0 0 0 -0.1895 1.8567 2.9441 C 0 0 0 0 0 0 0.2638 0.7712 3.3116 O 0 0 0 0 0 0 -0.3782 2.8799 3.8071 O 0 0 0 0 0 0 -0.0107 2.7184 5.1670 C 0 0 0 0 0 0 0.6522 1.5583 -2.1484 C 0 0 0 0 0 0 0.9828 0.3886 -2.3485 O 0 0 0 0 0 0 1.0085 2.5666 -2.9592 O 0 0 0 0 0 0 1.8132 2.3039 -4.0957 C 0 0 0 0 0 0 2.1072 3.5669 -4.8819 C 0 0 0 0 0 0 2.0410 3.5543 -6.2908 C 0 0 0 0 0 0 2.3278 4.7232 -7.0233 C 0 0 0 0 0 0 2.6866 5.9070 -6.3497 C 0 0 0 0 0 0 2.7608 5.9215 -4.9433 C 0 0 0 0 0 0 2.4744 4.7528 -4.2109 C 0 0 0 0 0 0 -1.7386 2.8238 -3.2055 H 0 0 0 0 0 0 -2.5973 4.0464 -2.2751 H 0 0 0 0 0 0 -0.9338 4.3441 -2.7751 H 0 0 0 0 0 0 -2.0233 -0.3551 0.1759 H 0 0 0 0 0 0 0.3856 -3.9037 0.7259 H 0 0 0 0 0 0 2.4478 -2.4989 0.9580 H 0 0 0 0 0 0 3.2938 0.1560 0.9532 H 0 0 0 0 0 0 -2.8482 4.6117 1.7620 H 0 0 0 0 0 0 -2.0407 3.8756 3.0734 H 0 0 0 0 0 0 -0.5717 1.9038 5.6270 H 0 0 0 0 0 0 1.0545 2.5014 5.2574 H 0 0 0 0 0 0 -0.2202 3.6330 5.7212 H 0 0 0 0 0 0 2.7584 1.8581 -3.7827 H 0 0 0 0 0 0 1.3096 1.5821 -4.7405 H 0 0 0 0 0 0 1.7683 2.6489 -6.8135 H 0 0 0 0 0 0 2.2733 4.7117 -8.1024 H 0 0 0 0 0 0 2.9066 6.8035 -6.9115 H 0 0 0 0 0 0 3.0382 6.8282 -4.4252 H 0 0 0 0 0 0 2.5336 4.7665 -3.1316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 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 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01250676 > 4_S_12_3_15_5 > 23.9041 > 7.18671e-05 > 1 > 4_S_12_3_15_5 $$$$ ZINC01250677 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3973 0.5996 2.3326 C 0 0 0 0 0 0 4.3690 0.5885 1.2115 C 0 0 0 0 0 0 3.0296 0.4406 1.3358 C 0 0 0 0 0 0 2.0910 0.3953 0.1080 C 0 0 2 0 0 0 1.0274 1.4856 0.1774 C 0 0 0 0 0 0 1.2099 2.8808 0.1865 C 0 0 0 0 0 0 0.0624 3.7006 0.2695 C 0 0 0 0 0 0 -1.2318 3.1288 0.3401 C 0 0 0 0 0 0 -1.4029 1.7263 0.3286 C 0 0 0 0 0 0 -0.2466 0.9341 0.2468 C 0 0 0 0 0 0 -0.1430 -0.4547 0.2253 N 0 0 0 0 0 0 1.1367 -0.8322 0.1356 C 0 0 0 0 0 0 1.5236 -1.9966 0.0849 O 0 0 0 0 0 0 0.2580 5.5919 0.2933 Br 0 0 0 0 0 0 2.9204 0.4903 -1.1969 C 0 0 0 0 0 0 4.2734 0.6562 -1.1695 C 0 0 0 0 0 0 4.9771 0.7720 -0.0012 O 0 0 0 0 0 0 5.1331 0.7622 -2.2477 N 0 0 0 0 0 0 2.1673 0.2867 -2.4869 C 0 0 0 0 0 0 0.9926 0.6160 -2.6628 O 0 0 0 0 0 0 2.8980 -0.3045 -3.4582 O 0 0 0 0 0 0 2.2880 -0.5996 -4.7036 C 0 0 0 0 0 0 2.4670 0.1000 2.6758 C 0 0 0 0 0 0 2.9223 -0.7805 3.4078 O 0 0 0 0 0 0 1.3764 0.8258 2.9797 O 0 0 0 0 0 0 0.5624 0.4798 4.0903 C 0 0 0 0 0 0 -0.6149 -0.3775 3.6653 C 0 0 0 0 0 0 -1.8827 0.2081 3.4684 C 0 0 0 0 0 0 -2.9677 -0.5816 3.0394 C 0 0 0 0 0 0 -2.7874 -1.9588 2.8051 C 0 0 0 0 0 0 -1.5228 -2.5467 3.0025 C 0 0 0 0 0 0 -0.4391 -1.7578 3.4347 C 0 0 0 0 0 0 6.3651 0.9426 1.9661 H 0 0 0 0 0 0 5.0904 1.2649 3.1399 H 0 0 0 0 0 0 5.5283 -0.4040 2.7386 H 0 0 0 0 0 0 2.1974 3.3150 0.1334 H 0 0 0 0 0 0 -2.0947 3.7749 0.4017 H 0 0 0 0 0 0 -2.3864 1.2833 0.3829 H 0 0 0 0 0 0 -0.9283 -1.0827 0.2916 H 0 0 0 0 0 0 4.8196 0.4275 -3.1504 H 0 0 0 0 0 0 6.1285 0.6932 -2.0906 H 0 0 0 0 0 0 1.4432 -1.2767 -4.5703 H 0 0 0 0 0 0 1.9311 0.3108 -5.1870 H 0 0 0 0 0 0 3.0074 -1.0791 -5.3670 H 0 0 0 0 0 0 1.1274 -0.0288 4.8731 H 0 0 0 0 0 0 0.1867 1.4011 4.5355 H 0 0 0 0 0 0 -2.0212 1.2666 3.6351 H 0 0 0 0 0 0 -3.9381 -0.1306 2.8895 H 0 0 0 0 0 0 -3.6192 -2.5658 2.4769 H 0 0 0 0 0 0 -1.3802 -3.6027 2.8215 H 0 0 0 0 0 0 0.5335 -2.2101 3.5734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 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 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01250677 > 4_R_12_3_15_5 > 22.8898 > 5.63456e-05 > 1 > 4_R_12_3_15_5 $$$$ ZINC01267647 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.6625 2.7632 -2.1645 C 0 0 0 0 0 0 -3.2035 1.9620 -0.9737 C 0 0 0 0 0 0 -3.3703 2.8152 0.2931 C 0 0 0 0 0 0 -3.7631 1.9773 1.4800 C 0 0 0 0 0 0 -2.9368 1.3663 2.4800 C 0 0 0 0 0 0 -3.8453 0.7023 3.2298 C 0 0 0 0 0 0 -5.1046 0.9042 2.7436 N 0 0 0 0 0 0 -5.0574 1.6979 1.6521 N 0 0 0 0 0 0 -5.9619 0.5157 3.1105 H 0 0 0 0 0 0 -3.5166 -0.0457 4.3063 O 0 0 0 0 0 0 -2.2199 -0.0085 4.7732 C 0 0 0 0 0 0 -1.2116 0.6378 4.1023 C 0 0 0 0 0 0 -1.4476 1.3129 2.7278 C 0 0 2 0 0 0 -0.8220 2.6794 2.5502 C 0 0 0 0 0 0 -1.0306 3.8362 3.3230 C 0 0 0 0 0 0 -0.3380 5.0115 2.9577 C 0 0 0 0 0 0 0.5368 5.0152 1.8443 C 0 0 0 0 0 0 0.7314 3.8453 1.0764 C 0 0 0 0 0 0 0.0318 2.6830 1.4550 C 0 0 0 0 0 0 0.0426 1.4110 0.8514 N 0 0 0 0 0 0 -0.7863 0.5842 1.5364 C 0 0 0 0 0 0 -1.0271 -0.5980 1.2874 O 0 0 0 0 0 0 0.8583 1.1505 -0.3437 C 0 0 0 0 0 0 0.7822 -0.2364 -0.9644 C 0 0 0 0 0 0 1.6177 -1.2709 -0.4912 C 0 0 0 0 0 0 1.5396 -2.5577 -1.0592 C 0 0 0 0 0 0 0.6279 -2.8150 -2.1001 C 0 0 0 0 0 0 -0.2070 -1.7859 -2.5740 C 0 0 0 0 0 0 -0.1313 -0.4980 -2.0081 C 0 0 0 0 0 0 0.5560 -4.0512 -2.6471 F 0 0 0 0 0 0 0.1999 0.7078 4.6155 C 0 0 0 0 0 0 1.1913 0.8310 3.8922 O 0 0 0 0 0 0 0.2998 0.6217 5.9605 O 0 0 0 0 0 0 1.5787 0.7016 6.5675 C 0 0 0 0 0 0 -2.1260 -0.7019 5.9692 N 0 0 0 0 0 0 -3.3309 3.5858 -2.4211 H 0 0 0 0 0 0 -1.6808 3.1834 -1.9442 H 0 0 0 0 0 0 -2.5636 2.1294 -3.0461 H 0 0 0 0 0 0 -2.5293 1.1304 -0.7689 H 0 0 0 0 0 0 -4.1633 1.5128 -1.2331 H 0 0 0 0 0 0 -4.1282 3.5792 0.1162 H 0 0 0 0 0 0 -2.4538 3.3633 0.4999 H 0 0 0 0 0 0 -1.7053 3.8250 4.1671 H 0 0 0 0 0 0 -0.4783 5.9158 3.5324 H 0 0 0 0 0 0 1.0598 5.9226 1.5787 H 0 0 0 0 0 0 1.3987 3.8543 0.2269 H 0 0 0 0 0 0 1.8996 1.3522 -0.0903 H 0 0 0 0 0 0 0.5858 1.8808 -1.1062 H 0 0 0 0 0 0 2.3093 -1.0857 0.3178 H 0 0 0 0 0 0 2.1724 -3.3526 -0.6945 H 0 0 0 0 0 0 -0.9085 -1.9908 -3.3686 H 0 0 0 0 0 0 -0.7834 0.2818 -2.3726 H 0 0 0 0 0 0 1.4833 0.6227 7.6503 H 0 0 0 0 0 0 2.2240 -0.1070 6.2215 H 0 0 0 0 0 0 2.0592 1.6531 6.3358 H 0 0 0 0 0 0 -2.9341 -1.1230 6.4045 H 0 0 0 0 0 0 -1.2773 -0.6799 6.5203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01267647 > 13_S_21_12_5_14 > 49.0844 > 8.44456e-05 > 1 > 13_S_21_12_5_14 $$$$ ZINC01267648 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.2992 -2.3446 -0.5111 C 0 0 0 0 0 0 6.3876 -1.4534 -1.7563 C 0 0 0 0 0 0 6.1580 0.0323 -1.4424 C 0 0 0 0 0 0 6.1374 0.8758 -2.6888 C 0 0 0 0 0 0 5.0209 1.4035 -3.4173 C 0 0 0 0 0 0 5.6307 2.0906 -4.4096 C 0 0 0 0 0 0 6.9865 1.9682 -4.3117 N 0 0 0 0 0 0 7.3062 1.2054 -3.2443 N 0 0 0 0 0 0 7.6751 2.3817 -4.9244 H 0 0 0 0 0 0 4.9588 2.7757 -5.3613 O 0 0 0 0 0 0 3.5889 2.6410 -5.4380 C 0 0 0 0 0 0 2.8601 1.9587 -4.4960 C 0 0 0 0 0 0 3.5223 1.3492 -3.2348 C 0 0 1 0 0 0 3.0743 -0.0505 -2.8716 C 0 0 0 0 0 0 3.1554 -1.2161 -3.6551 C 0 0 0 0 0 0 2.6837 -2.4246 -3.0973 C 0 0 0 0 0 0 2.1460 -2.4512 -1.7879 C 0 0 0 0 0 0 2.0674 -1.2703 -1.0162 C 0 0 0 0 0 0 2.5405 -0.0735 -1.5894 C 0 0 0 0 0 0 2.5740 1.2225 -1.0376 N 0 0 0 0 0 0 3.1610 2.0701 -1.9174 C 0 0 0 0 0 0 3.4207 3.2602 -1.7319 O 0 0 0 0 0 0 1.9712 1.5250 0.2686 C 0 0 0 0 0 0 1.5298 2.9627 0.5068 C 0 0 0 0 0 0 0.4864 3.5147 -0.2682 C 0 0 0 0 0 0 0.0738 4.8444 -0.0550 C 0 0 0 0 0 0 0.6991 5.6262 0.9339 C 0 0 0 0 0 0 1.7377 5.0789 1.7105 C 0 0 0 0 0 0 2.1533 3.7493 1.4992 C 0 0 0 0 0 0 0.2999 6.9032 1.1404 F 0 0 0 0 0 0 1.3690 1.7854 -4.5846 C 0 0 0 0 0 0 0.6306 1.6467 -3.6062 O 0 0 0 0 0 0 0.8908 1.7976 -5.8483 O 0 0 0 0 0 0 -0.4986 1.6167 -6.0660 C 0 0 0 0 0 0 3.1109 3.2835 -6.5688 N 0 0 0 0 0 0 7.0423 -2.0577 0.2336 H 0 0 0 0 0 0 5.3136 -2.2773 -0.0491 H 0 0 0 0 0 0 6.4733 -3.3895 -0.7691 H 0 0 0 0 0 0 5.6506 -1.7892 -2.4851 H 0 0 0 0 0 0 7.3623 -1.5754 -2.2307 H 0 0 0 0 0 0 6.9442 0.3870 -0.7749 H 0 0 0 0 0 0 5.2301 0.1534 -0.8882 H 0 0 0 0 0 0 3.5772 -1.1872 -4.6496 H 0 0 0 0 0 0 2.7380 -3.3372 -3.6734 H 0 0 0 0 0 0 1.7916 -3.3846 -1.3748 H 0 0 0 0 0 0 1.6567 -1.2998 -0.0178 H 0 0 0 0 0 0 2.6814 1.2283 1.0407 H 0 0 0 0 0 0 1.0883 0.9014 0.4076 H 0 0 0 0 0 0 0.0094 2.9237 -1.0377 H 0 0 0 0 0 0 -0.7187 5.2699 -0.6519 H 0 0 0 0 0 0 2.2166 5.6853 2.4644 H 0 0 0 0 0 0 2.9580 3.3441 2.0948 H 0 0 0 0 0 0 -0.7158 1.6454 -7.1335 H 0 0 0 0 0 0 -0.8301 0.6533 -5.6762 H 0 0 0 0 0 0 -1.0739 2.4052 -5.5789 H 0 0 0 0 0 0 3.7317 3.7333 -7.2261 H 0 0 0 0 0 0 2.1459 3.1832 -6.8574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01267648 > 13_R_21_12_5_14 > 49.9279 > 7.42569e-05 > 1 > 13_R_21_12_5_14 $$$$ ZINC01272206 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -2.6748 2.7269 -2.1685 C 0 0 0 0 0 0 -3.2080 1.9312 -0.9706 C 0 0 0 0 0 0 -3.3766 2.7926 0.2904 C 0 0 0 0 0 0 -3.7617 1.9609 1.4843 C 0 0 0 0 0 0 -2.9294 1.3622 2.4867 C 0 0 0 0 0 0 -3.8323 0.6980 3.2433 C 0 0 0 0 0 0 -5.0938 0.8889 2.7586 N 0 0 0 0 0 0 -5.0539 1.6749 1.6613 N 0 0 0 0 0 0 -5.9480 0.4978 3.1302 H 0 0 0 0 0 0 -3.4966 -0.0403 4.3244 O 0 0 0 0 0 0 -2.1990 0.0078 4.7879 C 0 0 0 0 0 0 -1.1962 0.6553 4.1101 C 0 0 0 0 0 0 -1.4394 1.3196 2.7315 C 0 0 2 0 0 0 -0.8226 2.6886 2.5432 C 0 0 0 0 0 0 -1.0365 3.8494 3.3085 C 0 0 0 0 0 0 -0.3518 5.0263 2.9337 C 0 0 0 0 0 0 0.5206 5.0276 1.8184 C 0 0 0 0 0 0 0.7207 3.8537 1.0581 C 0 0 0 0 0 0 0.0289 2.6898 1.4461 C 0 0 0 0 0 0 0.0461 1.4138 0.8512 N 0 0 0 0 0 0 -0.7764 0.5867 1.5437 C 0 0 0 0 0 0 -1.0107 -0.5986 1.3033 O 0 0 0 0 0 0 0.8606 1.1501 -0.3439 C 0 0 0 0 0 0 0.7899 -0.2410 -0.9556 C 0 0 0 0 0 0 1.6310 -1.2684 -0.4774 C 0 0 0 0 0 0 1.5567 -2.5595 -1.0354 C 0 0 0 0 0 0 0.6428 -2.8284 -2.0719 C 0 0 0 0 0 0 -0.1975 -1.8056 -2.5515 C 0 0 0 0 0 0 -0.1250 -0.5136 -1.9951 C 0 0 0 0 0 0 0.5538 -4.4096 -2.7556 Cl 0 0 0 0 0 0 0.2161 0.7373 4.6194 C 0 0 0 0 0 0 1.2050 0.8611 3.8929 O 0 0 0 0 0 0 0.3196 0.6613 5.9647 O 0 0 0 0 0 0 1.5993 0.7530 6.5682 C 0 0 0 0 0 0 -2.0983 -0.6767 5.9885 N 0 0 0 0 0 0 -2.5745 2.0874 -3.0458 H 0 0 0 0 0 0 -3.3484 3.5438 -2.4292 H 0 0 0 0 0 0 -1.6949 3.1543 -1.9538 H 0 0 0 0 0 0 -2.5286 1.1050 -0.7615 H 0 0 0 0 0 0 -4.1658 1.4746 -1.2243 H 0 0 0 0 0 0 -4.1394 3.5509 0.1100 H 0 0 0 0 0 0 -2.4628 3.3473 0.4911 H 0 0 0 0 0 0 -1.7093 3.8399 4.1541 H 0 0 0 0 0 0 -0.4963 5.9337 3.5024 H 0 0 0 0 0 0 1.0376 5.9363 1.5454 H 0 0 0 0 0 0 1.3861 3.8609 0.2072 H 0 0 0 0 0 0 1.9015 1.3585 -0.0940 H 0 0 0 0 0 0 0.5830 1.8742 -1.1105 H 0 0 0 0 0 0 2.3238 -1.0741 0.3286 H 0 0 0 0 0 0 2.1950 -3.3474 -0.6642 H 0 0 0 0 0 0 -0.9018 -2.0162 -3.3425 H 0 0 0 0 0 0 -0.7813 0.2611 -2.3631 H 0 0 0 0 0 0 2.2487 -0.0541 6.2264 H 0 0 0 0 0 0 2.0738 1.7057 6.3286 H 0 0 0 0 0 0 1.5070 0.6813 7.6517 H 0 0 0 0 0 0 -2.9030 -1.0990 6.4288 H 0 0 0 0 0 0 -1.2485 -0.6453 6.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01272206 > 13_S_21_12_5_14 > 49.2576 > 0.000110263 > 1 > 13_S_21_12_5_14 $$$$ ZINC01272207 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.2968 -1.9997 -0.0848 C 0 0 0 0 0 0 6.3501 -1.3175 -1.4575 C 0 0 0 0 0 0 6.2232 0.2103 -1.3689 C 0 0 0 0 0 0 6.1885 0.8518 -2.7308 C 0 0 0 0 0 0 5.0657 1.2551 -3.5286 C 0 0 0 0 0 0 5.6696 1.7394 -4.6365 C 0 0 0 0 0 0 7.0258 1.6333 -4.5286 N 0 0 0 0 0 0 7.3530 1.0745 -3.3448 N 0 0 0 0 0 0 7.7098 1.9173 -5.2157 H 0 0 0 0 0 0 4.9952 2.2313 -5.6974 O 0 0 0 0 0 0 3.6186 2.2785 -5.6590 C 0 0 0 0 0 0 2.8847 1.8045 -4.5975 C 0 0 0 0 0 0 3.5672 1.2093 -3.3352 C 0 0 1 0 0 0 3.1505 -0.2000 -2.9769 C 0 0 0 0 0 0 3.2416 -1.3569 -3.7719 C 0 0 0 0 0 0 2.8093 -2.5805 -3.2151 C 0 0 0 0 0 0 2.3016 -2.6305 -1.8944 C 0 0 0 0 0 0 2.2131 -1.4584 -1.1105 C 0 0 0 0 0 0 2.6456 -0.2459 -1.6831 C 0 0 0 0 0 0 2.6561 1.0477 -1.1239 N 0 0 0 0 0 0 3.2052 1.9147 -2.0088 C 0 0 0 0 0 0 3.4255 3.1131 -1.8255 O 0 0 0 0 0 0 2.0499 1.3414 0.1823 C 0 0 0 0 0 0 1.4745 2.7397 0.3614 C 0 0 0 0 0 0 0.3803 3.1534 -0.4292 C 0 0 0 0 0 0 -0.1545 4.4470 -0.2760 C 0 0 0 0 0 0 0.4000 5.3312 0.6687 C 0 0 0 0 0 0 1.4889 4.9210 1.4615 C 0 0 0 0 0 0 2.0259 3.6273 1.3100 C 0 0 0 0 0 0 -0.2560 6.9154 0.8556 Cl 0 0 0 0 0 0 1.3798 1.9214 -4.5115 C 0 0 0 0 0 0 0.6867 1.3375 -3.6750 O 0 0 0 0 0 0 0.8273 2.7509 -5.4252 O 0 0 0 0 0 0 -0.5735 2.9720 -5.4094 C 0 0 0 0 0 0 3.1432 2.8419 -6.8318 N 0 0 0 0 0 0 5.3503 -1.7985 0.4179 H 0 0 0 0 0 0 6.3948 -3.0808 -0.1857 H 0 0 0 0 0 0 7.1036 -1.6515 0.5609 H 0 0 0 0 0 0 5.5487 -1.7137 -2.0809 H 0 0 0 0 0 0 7.2830 -1.5734 -1.9616 H 0 0 0 0 0 0 7.0635 0.6095 -0.7995 H 0 0 0 0 0 0 5.3367 0.4749 -0.7979 H 0 0 0 0 0 0 3.6406 -1.3098 -4.7751 H 0 0 0 0 0 0 2.8707 -3.4862 -3.8010 H 0 0 0 0 0 0 1.9772 -3.5752 -1.4825 H 0 0 0 0 0 0 1.8249 -1.5073 -0.1041 H 0 0 0 0 0 0 2.8012 1.1526 0.9493 H 0 0 0 0 0 0 1.2350 0.6433 0.3715 H 0 0 0 0 0 0 -0.0436 2.4823 -1.1634 H 0 0 0 0 0 0 -0.9875 4.7644 -0.8852 H 0 0 0 0 0 0 1.9151 5.6031 2.1821 H 0 0 0 0 0 0 2.8684 3.3279 1.9161 H 0 0 0 0 0 0 -0.8510 3.6648 -6.2036 H 0 0 0 0 0 0 -1.1161 2.0386 -5.5654 H 0 0 0 0 0 0 -0.8874 3.4017 -4.4571 H 0 0 0 0 0 0 3.7724 3.3281 -7.4543 H 0 0 0 0 0 0 2.1736 3.1323 -6.8788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01272207 > 13_R_21_12_5_14 > 50.5894 > 4.47247e-05 > 1 > 13_R_21_12_5_14 $$$$ ZINC01275920 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -0.4561 -6.4028 -0.7244 C 0 0 0 0 0 0 0.8191 -6.2077 -1.5541 C 0 0 0 0 0 0 1.5745 -4.9226 -1.1862 C 0 0 0 0 0 0 2.7577 -4.6846 -2.0853 C 0 0 0 0 0 0 2.8921 -3.8068 -3.2119 C 0 0 0 0 0 0 4.1794 -4.0123 -3.5756 C 0 0 0 0 0 0 4.7604 -4.9485 -2.7707 N 0 0 0 0 0 0 3.8753 -5.3755 -1.8453 N 0 0 0 0 0 0 5.7105 -5.2868 -2.8278 H 0 0 0 0 0 0 4.7677 -3.3811 -4.6161 O 0 0 0 0 0 0 3.9736 -2.6661 -5.4862 C 0 0 0 0 0 0 2.6569 -2.3898 -5.2276 C 0 0 0 0 0 0 1.9797 -2.8142 -3.8969 C 0 0 1 0 0 0 0.5706 -3.3570 -4.0098 C 0 0 0 0 0 0 0.1168 -4.4371 -4.7884 C 0 0 0 0 0 0 -1.2553 -4.7661 -4.7306 C 0 0 0 0 0 0 -2.1400 -4.0231 -3.9121 C 0 0 0 0 0 0 -1.6684 -2.9384 -3.1394 C 0 0 0 0 0 0 -0.2969 -2.6255 -3.2088 C 0 0 0 0 0 0 0.4121 -1.6069 -2.5428 N 0 0 0 0 0 0 1.7166 -1.6544 -2.9109 C 0 0 0 0 0 0 2.6086 -0.8783 -2.5652 O 0 0 0 0 0 0 -0.2630 -0.6952 -1.6065 C 0 0 0 0 0 0 0.6147 0.2062 -0.7454 C 0 0 0 0 0 0 0.7743 1.5648 -1.0961 C 0 0 0 0 0 0 1.5885 2.4097 -0.3174 C 0 0 0 0 0 0 2.2492 1.9011 0.8166 C 0 0 0 0 0 0 2.0952 0.5470 1.1703 C 0 0 0 0 0 0 1.2820 -0.3020 0.3950 C 0 0 0 0 0 0 1.1156 -1.9576 0.8626 Cl 0 0 0 0 0 0 1.8229 -1.6690 -6.2477 C 0 0 0 0 0 0 2.0412 -1.6988 -7.4634 O 0 0 0 0 0 0 0.7941 -0.9809 -5.7179 O 0 0 0 0 0 0 -0.0971 -0.2866 -6.5726 C 0 0 0 0 0 0 4.6874 -2.3074 -6.6184 N 0 0 0 0 0 0 -0.2288 -6.4581 0.3406 H 0 0 0 0 0 0 -1.1539 -5.5789 -0.8780 H 0 0 0 0 0 0 -0.9646 -7.3254 -1.0050 H 0 0 0 0 0 0 0.5546 -6.1839 -2.6109 H 0 0 0 0 0 0 1.4810 -7.0650 -1.4245 H 0 0 0 0 0 0 1.9093 -4.9818 -0.1498 H 0 0 0 0 0 0 0.8956 -4.0744 -1.2210 H 0 0 0 0 0 0 0.8013 -5.0025 -5.4049 H 0 0 0 0 0 0 -1.6314 -5.5946 -5.3136 H 0 0 0 0 0 0 -3.1864 -4.2900 -3.8775 H 0 0 0 0 0 0 -2.3488 -2.3758 -2.5171 H 0 0 0 0 0 0 -0.8963 -1.2816 -0.9406 H 0 0 0 0 0 0 -0.9433 -0.0719 -2.1869 H 0 0 0 0 0 0 0.2826 1.9630 -1.9714 H 0 0 0 0 0 0 1.7128 3.4466 -0.5951 H 0 0 0 0 0 0 2.8791 2.5462 1.4116 H 0 0 0 0 0 0 2.6062 0.1536 2.0365 H 0 0 0 0 0 0 -0.5860 -0.9745 -7.2637 H 0 0 0 0 0 0 -0.8677 0.2080 -5.9818 H 0 0 0 0 0 0 0.4309 0.4727 -7.1509 H 0 0 0 0 0 0 4.1909 -1.9578 -7.4318 H 0 0 0 0 0 0 5.6154 -2.6660 -6.7887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01275920 > 13_R_21_12_5_14 > 49.635 > 8.9981e-05 > 1 > 13_R_21_12_5_14 $$$$ ZINC01287946 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -4.3087 2.8559 -1.0909 C 0 0 0 0 0 0 -4.5311 2.0256 0.1794 C 0 0 0 0 0 0 -4.6460 2.8895 1.4448 C 0 0 0 0 0 0 -4.7214 2.0457 2.6888 C 0 0 0 0 0 0 -3.6708 1.6120 3.5629 C 0 0 0 0 0 0 -4.3408 0.8392 4.4476 C 0 0 0 0 0 0 -5.6731 0.8204 4.1519 N 0 0 0 0 0 0 -5.9143 1.5713 3.0559 N 0 0 0 0 0 0 -6.3936 0.3137 4.6466 H 0 0 0 0 0 0 -3.7423 0.1924 5.4723 O 0 0 0 0 0 0 -2.4147 0.4511 5.7396 C 0 0 0 0 0 0 -1.6333 1.2253 4.9185 C 0 0 0 0 0 0 -2.1730 1.8068 3.5876 C 0 0 2 0 0 0 -1.8121 3.2495 3.3076 C 0 0 0 0 0 0 -2.0945 4.3825 4.0921 C 0 0 0 0 0 0 -1.6631 5.6412 3.6189 C 0 0 0 0 0 0 -0.9691 5.7488 2.3894 C 0 0 0 0 0 0 -0.6975 4.6009 1.6118 C 0 0 0 0 0 0 -1.1360 3.3543 2.0991 C 0 0 0 0 0 0 -1.0041 2.0816 1.5117 N 0 0 0 0 0 0 -1.5801 1.1553 2.3180 C 0 0 0 0 0 0 -1.6570 -0.0577 2.1172 O 0 0 0 0 0 0 -0.3368 1.9167 0.2121 C 0 0 0 0 0 0 -0.2843 0.5185 -0.3847 C 0 0 0 0 0 0 0.7573 -0.3658 -0.0306 C 0 0 0 0 0 0 0.7992 -1.6636 -0.5772 C 0 0 0 0 0 0 -0.1990 -2.0805 -1.4798 C 0 0 0 0 0 0 -1.2396 -1.2016 -1.8342 C 0 0 0 0 0 0 -1.2824 0.0951 -1.2886 C 0 0 0 0 0 0 -2.1967 -1.6012 -2.7041 F 0 0 0 0 0 0 -0.1927 1.5370 5.2152 C 0 0 0 0 0 0 0.6508 1.7880 4.3511 O 0 0 0 0 0 0 0.1126 1.5189 6.5316 O 0 0 0 0 0 0 1.4353 1.8243 6.9411 C 0 0 0 0 0 0 -2.0365 -0.1761 6.9159 N 0 0 0 0 0 0 -5.1320 3.5518 -1.2552 H 0 0 0 0 0 0 -3.3862 3.4339 -1.0287 H 0 0 0 0 0 0 -4.2399 2.2116 -1.9680 H 0 0 0 0 0 0 -3.7085 1.3193 0.2912 H 0 0 0 0 0 0 -5.4328 1.4206 0.0742 H 0 0 0 0 0 0 -5.5347 3.5178 1.3730 H 0 0 0 0 0 0 -3.8093 3.5819 1.5038 H 0 0 0 0 0 0 -2.6306 4.2907 5.0260 H 0 0 0 0 0 0 -1.8661 6.5295 4.1996 H 0 0 0 0 0 0 -0.6453 6.7193 2.0418 H 0 0 0 0 0 0 -0.1694 4.6893 0.6736 H 0 0 0 0 0 0 0.6859 2.2822 0.3110 H 0 0 0 0 0 0 -0.8252 2.5759 -0.5063 H 0 0 0 0 0 0 1.5176 -0.0568 0.6729 H 0 0 0 0 0 0 1.5919 -2.3419 -0.2983 H 0 0 0 0 0 0 -0.1737 -3.0752 -1.8987 H 0 0 0 0 0 0 -2.0905 0.7553 -1.5648 H 0 0 0 0 0 0 1.7159 2.8306 6.6272 H 0 0 0 0 0 0 1.5110 1.7725 8.0270 H 0 0 0 0 0 0 2.1471 1.1162 6.5147 H 0 0 0 0 0 0 -1.1348 0.0076 7.3374 H 0 0 0 0 0 0 -2.6968 -0.6956 7.4761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01287946 > 13_S_21_12_5_14 > 49.9608 > 8.72086e-05 > 1 > 13_S_21_12_5_14 $$$$ ZINC01287947 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.7657 2.1994 4.0717 C 0 0 0 0 0 0 2.1581 1.9985 3.4607 C 0 0 0 0 0 0 2.6661 3.2417 2.7160 C 0 0 0 0 0 0 3.9807 2.9896 2.0276 C 0 0 0 0 0 0 4.2540 2.6907 0.6514 C 0 0 0 0 0 0 5.6050 2.6100 0.6450 C 0 0 0 0 0 0 6.1017 2.8056 1.9008 N 0 0 0 0 0 0 5.0916 3.0347 2.7668 N 0 0 0 0 0 0 7.0747 2.7958 2.1724 H 0 0 0 0 0 0 6.3288 2.3457 -0.4654 O 0 0 0 0 0 0 5.6670 1.9276 -1.5995 C 0 0 0 0 0 0 4.3023 1.9635 -1.7150 C 0 0 0 0 0 0 3.4022 2.5389 -0.5889 C 0 0 1 0 0 0 2.1380 1.7631 -0.2863 C 0 0 0 0 0 0 2.0157 0.4070 0.0671 C 0 0 0 0 0 0 0.7205 -0.1009 0.3097 C 0 0 0 0 0 0 -0.4147 0.7376 0.1960 C 0 0 0 0 0 0 -0.2743 2.0964 -0.1646 C 0 0 0 0 0 0 1.0249 2.5852 -0.4028 C 0 0 0 0 0 0 1.4256 3.8840 -0.7719 N 0 0 0 0 0 0 2.7757 3.9161 -0.9029 C 0 0 0 0 0 0 3.4636 4.8804 -1.2392 O 0 0 0 0 0 0 0.4348 4.9539 -0.9609 C 0 0 0 0 0 0 0.9502 6.3390 -1.3211 C 0 0 0 0 0 0 1.0923 6.7151 -2.6743 C 0 0 0 0 0 0 1.5790 7.9952 -3.0046 C 0 0 0 0 0 0 1.9244 8.9028 -1.9841 C 0 0 0 0 0 0 1.7863 8.5304 -0.6339 C 0 0 0 0 0 0 1.3005 7.2515 -0.3025 C 0 0 0 0 0 0 2.1153 9.4040 0.3463 F 0 0 0 0 0 0 3.6350 1.4264 -2.9492 C 0 0 0 0 0 0 4.1230 0.5522 -3.6730 O 0 0 0 0 0 0 2.4346 1.9815 -3.2016 O 0 0 0 0 0 0 1.6802 1.5400 -4.3165 C 0 0 0 0 0 0 6.5659 1.4696 -2.5494 N 0 0 0 0 0 0 0.0261 2.4185 3.3008 H 0 0 0 0 0 0 0.4400 1.3015 4.5975 H 0 0 0 0 0 0 0.7633 3.0227 4.7868 H 0 0 0 0 0 0 2.1256 1.1518 2.7757 H 0 0 0 0 0 0 2.8705 1.7302 4.2420 H 0 0 0 0 0 0 2.7770 4.0651 3.4226 H 0 0 0 0 0 0 1.9199 3.5755 1.9991 H 0 0 0 0 0 0 2.8890 -0.2234 0.1582 H 0 0 0 0 0 0 0.5963 -1.1378 0.5880 H 0 0 0 0 0 0 -1.3982 0.3331 0.3874 H 0 0 0 0 0 0 -1.1446 2.7305 -0.2509 H 0 0 0 0 0 0 -0.2620 4.6356 -1.7369 H 0 0 0 0 0 0 -0.1519 5.0389 -0.0456 H 0 0 0 0 0 0 0.8415 6.0202 -3.4628 H 0 0 0 0 0 0 1.6945 8.2796 -4.0402 H 0 0 0 0 0 0 2.3012 9.8839 -2.2316 H 0 0 0 0 0 0 1.2092 6.9767 0.7376 H 0 0 0 0 0 0 0.7401 2.0887 -4.3689 H 0 0 0 0 0 0 2.2260 1.7070 -5.2461 H 0 0 0 0 0 0 1.4507 0.4770 -4.2327 H 0 0 0 0 0 0 7.5465 1.3607 -2.3364 H 0 0 0 0 0 0 6.2254 0.9508 -3.3527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 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 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 31 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 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 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC01287947 > 13_R_21_12_5_14 > 51.8139 > 0.000138085 > 1 > 13_R_21_12_5_14 $$$$ ZINC01324409 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.7736 -3.0407 0.5085 C 0 0 0 0 0 0 6.7985 -2.0570 0.5581 O 0 0 0 0 0 0 6.4282 -0.7253 0.5556 C 0 0 0 0 0 0 5.0899 -0.2769 0.4486 C 0 0 0 0 0 0 4.7888 1.1059 0.4544 C 0 0 0 0 0 0 5.8281 2.0545 0.5498 C 0 0 0 0 0 0 7.1668 1.6064 0.6536 C 0 0 0 0 0 0 7.4665 0.2234 0.6616 C 0 0 0 0 0 0 8.7772 -0.3150 0.7628 N 0 0 0 0 0 0 9.9691 0.2886 0.8873 C 0 0 0 0 0 0 10.1387 1.4966 1.0398 O 0 0 0 0 0 0 11.1417 -0.6513 0.9281 C 0 0 0 0 0 0 11.1601 -1.8354 0.1515 C 0 0 0 0 0 0 12.2762 -2.6954 0.1917 C 0 0 0 0 0 0 13.3852 -2.3771 0.9977 C 0 0 0 0 0 0 13.3819 -1.1946 1.7604 C 0 0 0 0 0 0 12.2671 -0.3334 1.7212 C 0 0 0 0 0 0 14.8887 -3.5407 1.0495 Br 0 0 0 0 0 0 5.4586 3.3862 0.5315 O 0 0 0 0 0 0 6.4773 4.3701 0.6518 C 0 0 0 0 0 0 3.4779 1.6450 0.3491 N 0 0 0 0 0 0 2.2802 1.0354 0.3539 C 0 0 0 0 0 0 2.1057 -0.1641 0.5587 O 0 0 0 0 0 0 1.0942 1.9398 0.1925 C 0 0 0 0 0 0 -0.1136 1.6553 0.8599 C 0 0 0 0 0 0 -1.2158 2.5096 0.6708 C 0 0 0 0 0 0 -1.0736 3.6099 -0.1909 C 0 0 0 0 0 0 0.0690 3.8830 -0.8492 N 0 0 0 0 0 0 1.1193 3.0571 -0.6678 C 0 0 0 0 0 0 5.2038 -2.9770 -0.4196 H 0 0 0 0 0 0 6.2236 -4.0325 0.5497 H 0 0 0 0 0 0 5.0934 -2.9531 1.3571 H 0 0 0 0 0 0 4.2944 -0.9961 0.3564 H 0 0 0 0 0 0 7.9634 2.3265 0.7251 H 0 0 0 0 0 0 8.8028 -1.3231 0.7338 H 0 0 0 0 0 0 10.3288 -2.0898 -0.4904 H 0 0 0 0 0 0 12.2886 -3.5988 -0.4005 H 0 0 0 0 0 0 14.2372 -0.9478 2.3722 H 0 0 0 0 0 0 12.2747 0.5777 2.3040 H 0 0 0 0 0 0 6.0246 5.3615 0.6344 H 0 0 0 0 0 0 7.0182 4.2726 1.5942 H 0 0 0 0 0 0 7.1838 4.3172 -0.1778 H 0 0 0 0 0 0 3.4745 2.6523 0.2891 H 0 0 0 0 0 0 -0.1955 0.7975 1.5125 H 0 0 0 0 0 0 -2.1538 2.3233 1.1727 H 0 0 0 0 0 0 -1.8992 4.2858 -0.3587 H 0 0 0 0 0 0 2.0092 3.3082 -1.2268 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 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 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC01324409 > -23.6017 > 6.63533e-05 > 1 $$$$ ZINC01324411 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.1677 4.5672 0.4405 C 0 0 0 0 0 0 0.9510 3.8355 0.3708 O 0 0 0 0 0 0 1.0193 2.4594 0.2615 C 0 0 0 0 0 0 2.2304 1.7270 0.2369 C 0 0 0 0 0 0 2.2186 0.3163 0.1275 C 0 0 0 0 0 0 0.9929 -0.3762 0.0425 C 0 0 0 0 0 0 -0.2182 0.3561 0.0681 C 0 0 0 0 0 0 -0.2066 1.7673 0.1733 C 0 0 0 0 0 0 -1.3708 2.5807 0.2066 N 0 0 0 0 0 0 -2.6708 2.2596 0.1195 C 0 0 0 0 0 0 -3.1079 1.1346 -0.1143 O 0 0 0 0 0 0 -3.6098 3.4280 0.2334 C 0 0 0 0 0 0 -3.3288 4.5134 1.0985 C 0 0 0 0 0 0 -4.2303 5.5920 1.2027 C 0 0 0 0 0 0 -5.4220 5.5922 0.4538 C 0 0 0 0 0 0 -5.7166 4.5104 -0.3963 C 0 0 0 0 0 0 -4.8168 3.4309 -0.5016 C 0 0 0 0 0 0 -6.6352 7.0499 0.5971 Br 0 0 0 0 0 0 1.0615 -1.7526 -0.0633 O 0 0 0 0 0 0 -0.1549 -2.4830 -0.1506 C 0 0 0 0 0 0 3.3828 -0.4962 0.0959 N 0 0 0 0 0 0 4.6842 -0.1747 0.1144 C 0 0 0 0 0 0 5.1352 0.9592 0.2694 O 0 0 0 0 0 0 5.6035 -1.3582 0.0255 C 0 0 0 0 0 0 5.2503 -2.5156 -0.7034 C 0 0 0 0 0 0 6.1656 -3.5797 -0.7561 C 0 0 0 0 0 0 7.3640 -3.5524 -0.1456 N 0 0 0 0 0 0 7.7058 -2.4438 0.5372 C 0 0 0 0 0 0 6.8652 -1.3266 0.6496 C 0 0 0 0 0 0 1.9446 5.6316 0.5122 H 0 0 0 0 0 0 2.7487 4.2934 1.3224 H 0 0 0 0 0 0 2.7755 4.4186 -0.4532 H 0 0 0 0 0 0 3.1687 2.2501 0.3040 H 0 0 0 0 0 0 -1.1565 -0.1676 0.0076 H 0 0 0 0 0 0 -1.1736 3.5645 0.3118 H 0 0 0 0 0 0 -2.4302 4.5253 1.6985 H 0 0 0 0 0 0 -4.0144 6.4198 1.8624 H 0 0 0 0 0 0 -6.6354 4.5083 -0.9641 H 0 0 0 0 0 0 -5.0534 2.5991 -1.1509 H 0 0 0 0 0 0 0.0683 -3.5469 -0.2288 H 0 0 0 0 0 0 -0.7709 -2.3413 0.7387 H 0 0 0 0 0 0 -0.7276 -2.2017 -1.0356 H 0 0 0 0 0 0 3.1958 -1.4855 0.0255 H 0 0 0 0 0 0 4.3140 -2.5965 -1.2356 H 0 0 0 0 0 0 5.9293 -4.4777 -1.3076 H 0 0 0 0 0 0 8.6781 -2.4485 1.0075 H 0 0 0 0 0 0 7.1836 -0.4540 1.2028 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 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 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01324411 > -41.2554 > 7.01398e-05 > 1 $$$$ ZINC01405589 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3220 5.9430 4.2478 C 0 0 0 0 0 0 -0.4431 4.7703 4.0164 O 0 0 0 0 0 0 -0.8889 4.4944 2.7386 C 0 0 0 0 0 0 -0.5512 5.3191 1.6335 C 0 0 0 0 0 0 -0.9622 4.9922 0.3310 C 0 0 0 0 0 0 -1.7023 3.8231 0.1089 C 0 0 0 0 0 0 -2.0483 3.0002 1.1937 C 0 0 0 0 0 0 -1.6864 3.3294 2.5293 C 0 0 0 0 0 0 -2.0763 2.4118 3.7282 C 0 0 0 0 0 0 -0.8472 1.5486 4.1102 C 0 0 0 0 0 0 -0.1594 1.8047 5.3247 C 0 0 0 0 0 0 0.9630 1.0478 5.7028 C 0 0 0 0 0 0 1.4266 0.0227 4.8648 C 0 0 0 0 0 0 0.7752 -0.2339 3.6462 C 0 0 0 0 0 0 -0.3576 0.5233 3.2493 C 0 0 0 0 0 0 -1.0044 0.3095 2.0485 O 0 0 0 0 0 0 -0.5810 -0.7627 1.2200 C 0 0 0 0 0 0 -3.3269 1.5120 3.4686 C 0 0 0 0 0 0 -3.4121 0.3632 3.9146 O 0 0 0 0 0 0 -4.3841 2.0785 2.8750 N 0 0 0 0 0 0 -5.5761 1.3852 2.6826 N 0 0 0 0 0 0 -6.7142 2.0706 2.5043 C 0 0 0 0 0 0 -7.9514 1.4454 2.7294 C 0 0 0 0 0 0 -9.1281 2.1910 2.5281 C 0 0 0 0 0 0 -9.0218 3.5284 2.1093 C 0 0 0 0 0 0 -7.7361 4.0633 1.9092 C 0 0 0 0 0 0 -6.6031 3.3542 2.1005 N 0 0 0 0 0 0 -10.5789 4.5836 1.8206 Br 0 0 0 0 0 0 -2.5223 3.1887 4.8309 O 0 0 0 0 0 0 0.5618 6.0080 5.3089 H 0 0 0 0 0 0 -0.2347 6.8422 3.9810 H 0 0 0 0 0 0 1.2643 5.9193 3.6990 H 0 0 0 0 0 0 0.0402 6.2129 1.7539 H 0 0 0 0 0 0 -0.6914 5.6287 -0.4987 H 0 0 0 0 0 0 -1.9998 3.5513 -0.8937 H 0 0 0 0 0 0 -2.5917 2.0946 0.9696 H 0 0 0 0 0 0 -0.4726 2.6052 5.9782 H 0 0 0 0 0 0 1.4712 1.2611 6.6321 H 0 0 0 0 0 0 2.2899 -0.5603 5.1501 H 0 0 0 0 0 0 1.1752 -1.0215 3.0273 H 0 0 0 0 0 0 -0.6579 -1.7205 1.7362 H 0 0 0 0 0 0 -1.2241 -0.8103 0.3415 H 0 0 0 0 0 0 0.4419 -0.6166 0.8709 H 0 0 0 0 0 0 -4.4086 3.0548 2.6018 H 0 0 0 0 0 0 -5.5962 0.4561 3.0855 H 0 0 0 0 0 0 -8.0139 0.4158 3.0493 H 0 0 0 0 0 0 -10.0978 1.7447 2.6913 H 0 0 0 0 0 0 -7.6122 5.0867 1.5871 H 0 0 0 0 0 0 -2.7668 2.5602 5.4927 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 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 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01405589 > 2.33717 > 9.14812e-05 > 1 $$$$ ZINC01429128 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.3310 12.2147 0.9408 C 0 0 0 0 0 0 -6.1760 11.4801 0.0873 C 0 0 0 0 0 0 -5.8960 10.1281 -0.1925 C 0 0 0 0 0 0 -4.7659 9.5010 0.3755 C 0 0 0 0 0 0 -3.9247 10.2436 1.2347 C 0 0 0 0 0 0 -4.2045 11.5951 1.5142 C 0 0 0 0 0 0 -4.5341 8.1986 0.1096 N 0 0 0 0 0 0 -3.3632 7.4827 -0.1323 C 0 0 0 0 0 0 -3.4871 6.1186 -0.3360 N 0 0 0 0 0 0 -4.3662 5.6344 -0.3038 H 0 0 0 0 0 0 -2.4008 5.3054 -0.5830 C 0 0 0 0 0 0 -2.6705 4.0448 -0.7318 N 0 0 0 0 0 0 -1.5134 3.2576 -1.0446 N 0 0 0 0 0 0 -1.1795 2.4438 -0.1283 C 0 0 0 0 0 0 -0.0102 1.5394 -0.1978 C 0 0 0 0 0 0 0.8567 1.5458 -1.3157 C 0 0 0 0 0 0 1.9679 0.6806 -1.3668 C 0 0 0 0 0 0 2.2239 -0.1999 -0.2998 C 0 0 0 0 0 0 1.3688 -0.2143 0.8177 C 0 0 0 0 0 0 0.2576 0.6515 0.8683 C 0 0 0 0 0 0 3.7227 -1.3687 -0.3665 Br 0 0 0 0 0 0 -1.1362 5.9181 -0.6310 N 0 0 0 0 0 0 -1.0733 7.2063 -0.4337 C 0 0 0 0 0 0 -2.1882 8.0319 -0.1690 N 0 0 0 0 0 0 0.1855 7.8133 -0.4837 N 0 0 0 0 0 0 1.4124 7.0208 -0.3395 C 0 0 0 0 0 0 2.6531 7.7427 -0.8847 C 0 0 0 0 0 0 2.7534 9.0357 -0.3089 O 0 0 0 0 0 0 1.6430 9.8359 -0.6838 C 0 0 0 0 0 0 0.3456 9.2279 -0.1312 C 0 0 0 0 0 0 -5.5439 13.2525 1.1534 H 0 0 0 0 0 0 -7.0384 11.9561 -0.3563 H 0 0 0 0 0 0 -6.5539 9.5870 -0.8564 H 0 0 0 0 0 0 -3.0558 9.7788 1.6789 H 0 0 0 0 0 0 -3.5511 12.1545 2.1675 H 0 0 0 0 0 0 -5.4182 7.7585 -0.0822 H 0 0 0 0 0 0 -1.7677 2.3788 0.7927 H 0 0 0 0 0 0 0.6709 2.2204 -2.1403 H 0 0 0 0 0 0 2.6249 0.6923 -2.2241 H 0 0 0 0 0 0 1.5687 -0.8910 1.6355 H 0 0 0 0 0 0 -0.3891 0.6295 1.7337 H 0 0 0 0 0 0 1.5484 6.7974 0.7188 H 0 0 0 0 0 0 1.3222 6.0618 -0.8512 H 0 0 0 0 0 0 2.6127 7.8135 -1.9731 H 0 0 0 0 0 0 3.5510 7.1748 -0.6402 H 0 0 0 0 0 0 1.5935 9.9307 -1.7699 H 0 0 0 0 0 0 1.7802 10.8420 -0.2871 H 0 0 0 0 0 0 -0.4936 9.8169 -0.5037 H 0 0 0 0 0 0 0.3276 9.3115 0.9556 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 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 24 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 2 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 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC01429128 > -30.6624 > 8.85709e-05 > 1 $$$$ ZINC01452831 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.2999 2.6533 -0.6290 C 0 0 0 0 0 0 3.8910 2.1166 -0.4087 C 0 0 0 0 0 0 2.9125 2.3153 -1.3108 C 0 0 0 0 0 0 1.6037 1.7508 -1.0772 C 0 0 0 0 0 0 1.4061 0.9080 -0.0373 C 0 0 0 0 0 0 2.5422 0.5056 0.8071 C 0 0 0 0 0 0 2.4977 -0.4826 1.5433 O 0 0 0 0 0 0 3.6521 1.3033 0.7336 N 0 0 0 0 0 0 4.5716 1.3771 1.8937 C 0 0 0 0 0 0 3.8841 1.4700 3.2551 C 0 0 0 0 0 0 3.0316 2.5599 3.5378 C 0 0 0 0 0 0 2.3512 2.6276 4.7687 C 0 0 0 0 0 0 2.5204 1.6075 5.7235 C 0 0 0 0 0 0 3.3778 0.5246 5.4509 C 0 0 0 0 0 0 4.0619 0.4570 4.2215 C 0 0 0 0 0 0 0.0197 0.3850 0.3239 C 0 0 2 0 0 0 0.0744 -0.7051 0.3373 H 0 0 0 0 0 0 -0.9841 0.7506 -0.7566 C 0 0 0 0 0 0 -0.6684 1.5685 -1.7858 C 0 0 0 0 0 0 0.5819 2.1216 -1.9203 O 0 0 0 0 0 0 -1.5182 1.9571 -2.8036 N 0 0 0 0 0 0 -2.2793 0.1600 -0.6375 C 0 0 0 0 0 0 -3.3381 -0.3065 -0.5853 N 0 0 0 0 0 0 -0.4141 0.8694 1.7066 C 0 0 0 0 0 0 -0.8152 2.2078 1.9039 C 0 0 0 0 0 0 -1.1549 2.6682 3.1905 C 0 0 0 0 0 0 -1.0887 1.7995 4.3088 C 0 0 0 0 0 0 -0.6858 0.4611 4.1047 C 0 0 0 0 0 0 -0.3588 -0.0001 2.8156 C 0 0 0 0 0 0 -0.5627 -0.7397 5.5782 Br 0 0 0 0 0 0 -1.3866 2.1862 5.5992 O 0 0 0 0 0 0 -1.7654 3.5339 5.8305 C 0 0 0 0 0 0 5.4911 2.7969 -1.6932 H 0 0 0 0 0 0 5.4238 3.6186 -0.1366 H 0 0 0 0 0 0 6.0653 1.9674 -0.2641 H 0 0 0 0 0 0 3.0933 2.8971 -2.2039 H 0 0 0 0 0 0 5.2208 0.5010 1.8691 H 0 0 0 0 0 0 5.2251 2.2461 1.8483 H 0 0 0 0 0 0 2.8823 3.3390 2.8045 H 0 0 0 0 0 0 1.6856 3.4525 4.9765 H 0 0 0 0 0 0 1.9823 1.6480 6.6598 H 0 0 0 0 0 0 3.4973 -0.2639 6.1797 H 0 0 0 0 0 0 4.6970 -0.3919 4.0139 H 0 0 0 0 0 0 -1.1989 2.5608 -3.5492 H 0 0 0 0 0 0 -2.4748 1.6347 -2.8836 H 0 0 0 0 0 0 -0.8504 2.8958 1.0708 H 0 0 0 0 0 0 -1.4534 3.6994 3.2949 H 0 0 0 0 0 0 -0.0286 -1.0217 2.6949 H 0 0 0 0 0 0 -0.9723 4.2257 5.5437 H 0 0 0 0 0 0 -2.6813 3.7883 5.2954 H 0 0 0 0 0 0 -1.9561 3.6749 6.8944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 21 44 1 0 0 0 21 45 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01452831 > 16_S_5_18_24_17 > 61.8432 > 0.000121342 > 1 > 16_S_5_18_24_17 $$$$ ZINC01452832 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.2868 -4.1080 -2.3386 C 0 0 0 0 0 0 2.1904 -2.7138 -1.7311 C 0 0 0 0 0 0 1.0625 -1.9861 -1.8196 C 0 0 0 0 0 0 1.0308 -0.6515 -1.2704 C 0 0 0 0 0 0 2.1674 -0.0829 -0.8059 C 0 0 0 0 0 0 3.4478 -0.8029 -0.9133 C 0 0 0 0 0 0 4.5353 -0.2342 -0.7893 O 0 0 0 0 0 0 3.3595 -2.1488 -1.1497 N 0 0 0 0 0 0 4.4699 -3.0361 -0.7290 C 0 0 0 0 0 0 5.0482 -2.7490 0.6560 C 0 0 0 0 0 0 6.4178 -2.4469 0.8133 C 0 0 0 0 0 0 6.9371 -2.1588 2.0908 C 0 0 0 0 0 0 6.0920 -2.1759 3.2170 C 0 0 0 0 0 0 4.7273 -2.4859 3.0667 C 0 0 0 0 0 0 4.2067 -2.7732 1.7904 C 0 0 0 0 0 0 2.1628 1.2800 -0.1201 C 0 0 1 0 0 0 2.8306 1.9262 -0.6923 H 0 0 0 0 0 0 0.7853 1.9146 -0.1932 C 0 0 0 0 0 0 -0.2791 1.2677 -0.7179 C 0 0 0 0 0 0 -0.1847 -0.0102 -1.2124 O 0 0 0 0 0 0 -1.5621 1.7694 -0.8240 N 0 0 0 0 0 0 0.6836 3.2519 0.2991 C 0 0 0 0 0 0 0.5705 4.3429 0.6715 N 0 0 0 0 0 0 2.6783 1.1941 1.3135 C 0 0 0 0 0 0 3.8770 1.8362 1.6836 C 0 0 0 0 0 0 4.3895 1.6893 2.9871 C 0 0 0 0 0 0 3.7110 0.8942 3.9448 C 0 0 0 0 0 0 2.5022 0.2675 3.5703 C 0 0 0 0 0 0 1.9892 0.4184 2.2689 C 0 0 0 0 0 0 1.5572 -0.8257 4.8109 Br 0 0 0 0 0 0 4.1655 0.6854 5.2302 O 0 0 0 0 0 0 5.4437 1.1929 5.5807 C 0 0 0 0 0 0 2.0779 -4.8694 -1.5861 H 0 0 0 0 0 0 1.5569 -4.2261 -3.1405 H 0 0 0 0 0 0 3.2664 -4.3006 -2.7777 H 0 0 0 0 0 0 0.1794 -2.3903 -2.2946 H 0 0 0 0 0 0 4.1725 -4.0821 -0.6924 H 0 0 0 0 0 0 5.2596 -2.9666 -1.4780 H 0 0 0 0 0 0 7.0723 -2.4152 -0.0455 H 0 0 0 0 0 0 7.9838 -1.9175 2.2051 H 0 0 0 0 0 0 6.4873 -1.9488 4.1964 H 0 0 0 0 0 0 4.0781 -2.4939 3.9310 H 0 0 0 0 0 0 3.1558 -3.0022 1.6868 H 0 0 0 0 0 0 -2.3122 1.2082 -1.2044 H 0 0 0 0 0 0 -1.8327 2.6832 -0.4821 H 0 0 0 0 0 0 4.4293 2.4204 0.9611 H 0 0 0 0 0 0 5.3174 2.1867 3.2216 H 0 0 0 0 0 0 1.0737 -0.0898 2.0038 H 0 0 0 0 0 0 5.6806 0.8945 6.6018 H 0 0 0 0 0 0 6.2237 0.7930 4.9311 H 0 0 0 0 0 0 5.4633 2.2828 5.5434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 21 44 1 0 0 0 21 45 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01452832 > 16_R_5_18_24_17 > 60.8693 > 8.86959e-05 > 1 > 16_R_5_18_24_17 $$$$ ZINC01489601 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.6606 2.0268 -0.6971 C 0 0 0 0 0 0 -0.2795 1.4230 -0.5479 C 0 0 0 0 0 0 0.8661 2.2352 -0.4872 C 0 0 0 0 0 0 2.1141 1.6056 -0.3608 C 0 0 0 0 0 0 2.1768 0.1937 -0.2899 C 0 0 0 0 0 0 0.9602 -0.5439 -0.3227 C 0 0 0 0 0 0 -0.2274 0.0763 -0.4797 N 0 0 0 0 0 0 0.9144 -1.9587 -0.3193 N 0 0 0 0 0 0 1.5546 -2.8403 0.4623 C 0 0 0 0 0 0 2.4031 -2.5462 1.3048 O 0 0 0 0 0 0 1.1433 -4.2709 0.2672 C 0 0 0 0 0 0 0.8125 -4.7712 -1.0137 C 0 0 0 0 0 0 0.4474 -6.1221 -1.1812 C 0 0 0 0 0 0 0.4153 -7.0009 -0.0704 C 0 0 0 0 0 0 0.7613 -6.5005 1.1997 C 0 0 0 0 0 0 1.1278 -5.1515 1.3692 C 0 0 0 0 0 0 0.0707 -8.3325 -0.1428 O 0 0 0 0 0 0 -0.2755 -8.8685 -1.4113 C 0 0 0 0 0 0 3.4314 -0.4608 -0.1621 N 0 0 0 0 0 0 4.5628 -0.1738 -0.8208 C 0 0 0 0 0 0 4.6724 0.7732 -1.5976 O 0 0 0 0 0 0 5.7403 -1.0516 -0.5023 C 0 0 0 0 0 0 5.5763 -2.4176 -0.1742 C 0 0 0 0 0 0 6.6949 -3.2265 0.1088 C 0 0 0 0 0 0 8.0036 -2.6866 0.0579 C 0 0 0 0 0 0 8.1632 -1.3305 -0.2867 C 0 0 0 0 0 0 7.0460 -0.5206 -0.5686 C 0 0 0 0 0 0 9.1505 -3.4034 0.3197 O 0 0 0 0 0 0 9.0178 -4.7691 0.6849 C 0 0 0 0 0 0 0.7494 4.1347 -0.5766 Br 0 0 0 0 0 0 -1.8744 2.6886 0.1423 H 0 0 0 0 0 0 -1.7196 2.6084 -1.6171 H 0 0 0 0 0 0 -2.4325 1.2575 -0.7296 H 0 0 0 0 0 0 3.0070 2.2114 -0.3126 H 0 0 0 0 0 0 0.1458 -2.3473 -0.8386 H 0 0 0 0 0 0 0.8478 -4.1323 -1.8843 H 0 0 0 0 0 0 0.2018 -6.4630 -2.1754 H 0 0 0 0 0 0 0.7482 -7.1630 2.0531 H 0 0 0 0 0 0 1.3970 -4.7919 2.3529 H 0 0 0 0 0 0 -1.1502 -8.3692 -1.8300 H 0 0 0 0 0 0 0.5550 -8.7958 -2.1148 H 0 0 0 0 0 0 -0.5211 -9.9246 -1.3003 H 0 0 0 0 0 0 3.4421 -1.2838 0.4342 H 0 0 0 0 0 0 4.5952 -2.8661 -0.1406 H 0 0 0 0 0 0 6.5209 -4.2615 0.3596 H 0 0 0 0 0 0 9.1562 -0.9081 -0.3367 H 0 0 0 0 0 0 7.1927 0.5166 -0.8365 H 0 0 0 0 0 0 8.4367 -4.8822 1.6011 H 0 0 0 0 0 0 8.5544 -5.3515 -0.1125 H 0 0 0 0 0 0 10.0064 -5.1899 0.8681 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 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 34 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 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 16 2 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 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 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 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01489601 > -25.49 > 5.91798e-05 > 1 $$$$ ZINC01512680 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.5054 7.9131 -3.9906 C 0 0 0 0 0 0 10.0340 8.0204 -2.5571 C 0 0 0 0 0 0 8.8012 7.7020 -2.1242 C 0 0 0 0 0 0 8.3060 7.8120 -0.6933 C 0 0 0 0 0 0 6.9780 8.4107 -0.6232 N 0 0 0 0 0 0 6.6518 9.7649 -0.6678 C 0 0 0 0 0 0 7.5140 10.9407 -0.7851 C 0 0 0 0 0 0 8.7374 10.8739 -0.8662 O 0 0 0 0 0 0 6.8376 12.1042 -0.7978 N 0 0 0 0 0 0 7.3855 12.9437 -0.8762 H 0 0 0 0 0 0 5.4918 12.2738 -0.7170 C 0 0 0 0 0 0 5.0231 13.4102 -0.7435 O 0 0 0 0 0 0 4.7100 11.1545 -0.6097 N 0 0 0 0 0 0 5.3035 9.8639 -0.5851 C 0 0 0 0 0 0 4.7223 8.6068 -0.4943 N 0 0 0 0 0 0 5.7763 7.7878 -0.5252 C 0 0 0 0 0 0 5.7082 6.3975 -0.4748 N 0 0 0 0 0 0 4.5292 5.7857 -0.4130 N 0 0 0 0 0 0 4.5232 4.5027 -0.3513 C 0 0 0 0 0 0 3.3287 3.6887 -0.2852 C 0 0 0 0 0 0 3.4167 2.3421 -0.2036 C 0 0 0 0 0 0 2.3271 1.3516 -0.1790 C 0 0 0 0 0 0 2.4447 0.2393 0.6822 C 0 0 0 0 0 0 1.4257 -0.7313 0.7461 C 0 0 0 0 0 0 0.2760 -0.5988 -0.0546 C 0 0 0 0 0 0 0.1496 0.5044 -0.9192 C 0 0 0 0 0 0 1.1700 1.4734 -0.9807 C 0 0 0 0 0 0 1.5660 4.6200 -0.2824 Br 0 0 0 0 0 0 3.2546 11.2797 -0.5214 C 0 0 0 0 0 0 11.2915 8.6004 -1.5243 Cl 0 0 0 0 0 0 9.7081 7.5624 -4.6462 H 0 0 0 0 0 0 10.8380 8.8873 -4.3502 H 0 0 0 0 0 0 11.3411 7.2169 -4.0634 H 0 0 0 0 0 0 8.0819 7.3305 -2.8398 H 0 0 0 0 0 0 8.9889 8.3994 -0.0797 H 0 0 0 0 0 0 8.2874 6.8191 -0.2464 H 0 0 0 0 0 0 6.5771 5.8871 -0.4911 H 0 0 0 0 0 0 5.4509 3.9282 -0.3459 H 0 0 0 0 0 0 4.4014 1.8972 -0.1790 H 0 0 0 0 0 0 3.3180 0.1279 1.3081 H 0 0 0 0 0 0 1.5247 -1.5758 1.4124 H 0 0 0 0 0 0 -0.5079 -1.3408 -0.0057 H 0 0 0 0 0 0 -0.7304 0.6100 -1.5369 H 0 0 0 0 0 0 1.0597 2.3047 -1.6610 H 0 0 0 0 0 0 2.9752 11.8796 0.3456 H 0 0 0 0 0 0 2.8597 11.7678 -1.4132 H 0 0 0 0 0 0 2.7586 10.3133 -0.4268 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 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 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 29 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 17 37 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 28 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC01512680 > -12.2487 > 6.7203e-05 > 1 $$$$ ZINC01534067 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.5772 -4.5903 -2.6624 C 0 0 0 0 0 0 -1.0786 -3.9817 -1.3467 C 0 0 0 0 0 0 -0.7501 -2.4870 -1.4780 C 0 0 0 0 0 0 -0.2520 -1.8711 -0.1618 C 0 0 0 0 0 0 0.0528 -0.4116 -0.2906 C 0 0 0 0 0 0 1.2305 0.0415 -0.7010 N 0 0 0 0 0 0 1.1056 1.4275 -0.6586 C 0 0 0 0 0 0 -0.1603 1.7671 -0.2401 C 0 0 0 0 0 0 -0.8456 0.5635 -0.0471 N 0 0 0 0 0 0 -2.2487 0.3994 0.3280 C 0 0 0 0 0 0 -2.5512 0.5207 1.8156 C 0 0 0 0 0 0 -3.8647 0.2466 2.2539 C 0 0 0 0 0 0 -4.2496 0.5361 3.5763 C 0 0 0 0 0 0 -3.3198 1.1159 4.4600 C 0 0 0 0 0 0 -1.9849 1.3079 4.0604 C 0 0 0 0 0 0 -1.6004 1.0049 2.7427 C 0 0 0 0 0 0 -3.7432 1.5744 5.7173 N 0 0 0 0 0 0 -3.9140 0.7573 6.8240 C 0 0 0 0 0 0 -4.3172 1.5080 7.8934 C 0 0 0 0 0 0 -4.4018 2.8625 7.4312 C 0 0 0 0 0 0 -4.0464 2.8989 6.0449 C 0 0 0 0 0 0 -4.0533 4.1156 5.3153 C 0 0 0 0 0 0 -4.3996 5.3056 5.9884 C 0 0 0 0 0 0 -4.7468 5.2924 7.3514 C 0 0 0 0 0 0 -4.7504 4.0785 8.0618 C 0 0 0 0 0 0 -3.7201 4.1984 3.8810 C 0 0 0 0 0 0 -2.5968 4.7812 3.4404 N 0 0 0 0 0 0 -2.7323 4.7108 2.1028 N 0 5 0 0 0 0 -3.9002 4.1217 1.7961 N 0 0 0 0 0 0 -4.5662 3.8050 2.9206 N 0 0 0 0 0 0 -0.7539 3.1252 0.0027 C 0 0 0 0 0 0 -0.4418 3.6100 1.2841 O 0 0 0 0 0 0 2.3744 2.4748 -1.0851 Cl 0 0 0 0 0 0 -1.8012 -5.6503 -2.5411 H 0 0 0 0 0 0 -2.4864 -4.0959 -3.0064 H 0 0 0 0 0 0 -0.8275 -4.4970 -3.4488 H 0 0 0 0 0 0 -0.1920 -4.5226 -1.0127 H 0 0 0 0 0 0 -1.8357 -4.1240 -0.5744 H 0 0 0 0 0 0 -1.6338 -1.9467 -1.8192 H 0 0 0 0 0 0 0.0113 -2.3424 -2.2462 H 0 0 0 0 0 0 0.6600 -2.3763 0.1578 H 0 0 0 0 0 0 -0.9727 -2.0233 0.6418 H 0 0 0 0 0 0 -2.8381 1.1500 -0.1982 H 0 0 0 0 0 0 -2.6140 -0.5596 -0.0356 H 0 0 0 0 0 0 -4.6058 -0.1072 1.5535 H 0 0 0 0 0 0 -5.2755 0.3992 3.8822 H 0 0 0 0 0 0 -1.2740 1.7731 4.7267 H 0 0 0 0 0 0 -0.5950 1.2531 2.4366 H 0 0 0 0 0 0 -3.7217 -0.3037 6.7515 H 0 0 0 0 0 0 -4.5268 1.1623 8.8940 H 0 0 0 0 0 0 -4.3942 6.2348 5.4334 H 0 0 0 0 0 0 -5.0088 6.2169 7.8458 H 0 0 0 0 0 0 -5.0179 4.0723 9.1070 H 0 0 0 0 0 0 -0.3848 3.8392 -0.7331 H 0 0 0 0 0 0 -1.8378 3.1178 -0.1032 H 0 0 0 0 0 0 -1.2719 4.0554 1.6159 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 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 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 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M CHG 1 28 -1 M END > ZINC01534067 > -1.01439 > 7.29615e-05 > 1 $$$$ ZINC01795366 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2435 -1.8568 2.1888 C 0 0 0 0 0 0 -2.7904 -3.0702 1.8301 C 0 0 0 0 0 0 -1.7101 -3.2587 0.7455 C 0 0 2 0 0 0 -1.8804 -2.4717 0.0096 H 0 0 0 0 0 0 -1.8878 -4.6061 -0.0274 C 0 0 2 0 0 0 -2.7826 -4.4868 -0.6391 H 0 0 0 0 0 0 -2.2364 -5.6681 0.9039 N 0 0 0 0 0 0 -2.9329 -5.5124 2.0264 C 0 0 0 0 0 0 -3.2572 -6.6466 2.6236 N 0 0 0 0 0 0 -2.7052 -7.5274 1.7337 C 0 0 0 0 0 0 -2.1181 -6.9961 0.6606 N 0 0 0 0 0 0 -2.7138 -9.0009 1.9513 C 0 0 0 0 0 0 -1.4790 -9.4684 2.7332 C 0 0 0 0 0 0 -1.4689 -10.9836 2.9612 C 0 0 0 0 0 0 -0.3095 -11.3350 3.6846 O 0 0 0 0 0 0 -3.2951 -4.2307 2.4161 N 0 0 0 0 0 0 -0.7535 -4.9404 -1.0093 C 0 0 0 0 0 0 -0.8628 -4.5386 -2.3593 C 0 0 0 0 0 0 0.1789 -4.8060 -3.2694 C 0 0 0 0 0 0 1.3398 -5.4743 -2.8380 C 0 0 0 0 0 0 1.4583 -5.8789 -1.4961 C 0 0 0 0 0 0 0.4166 -5.6146 -0.5866 C 0 0 0 0 0 0 2.7476 -5.8228 -4.0686 Br 0 0 0 0 0 0 -0.2754 -3.0595 1.2785 C 0 0 0 0 0 0 0.1114 -3.7320 2.2328 O 0 0 0 0 0 0 0.4814 -2.1471 0.6410 N 0 0 0 0 0 0 1.8348 -1.7917 0.8837 C 0 0 0 0 0 0 2.4572 -1.9143 2.1493 C 0 0 0 0 0 0 3.7988 -1.5221 2.3221 C 0 0 0 0 0 0 4.5275 -0.9977 1.2382 C 0 0 0 0 0 0 3.9112 -0.8615 -0.0198 C 0 0 0 0 0 0 2.5695 -1.2524 -0.1943 C 0 0 0 0 0 0 -2.8554 -0.9553 1.7361 H 0 0 0 0 0 0 -4.0042 -1.7362 2.9470 H 0 0 0 0 0 0 -3.6237 -9.2715 2.4875 H 0 0 0 0 0 0 -2.7587 -9.5014 0.9835 H 0 0 0 0 0 0 -0.5782 -9.1725 2.1932 H 0 0 0 0 0 0 -1.4444 -8.9514 3.6935 H 0 0 0 0 0 0 -2.3523 -11.2951 3.5206 H 0 0 0 0 0 0 -1.4761 -11.5163 2.0090 H 0 0 0 0 0 0 -0.2980 -12.2709 3.8222 H 0 0 0 0 0 0 -3.8900 -4.1783 3.2289 H 0 0 0 0 0 0 -1.7469 -4.0240 -2.7064 H 0 0 0 0 0 0 0.0915 -4.5002 -4.3015 H 0 0 0 0 0 0 2.3493 -6.3904 -1.1631 H 0 0 0 0 0 0 0.5209 -5.9251 0.4445 H 0 0 0 0 0 0 0.0674 -1.7369 -0.1790 H 0 0 0 0 0 0 1.9207 -2.3035 3.0024 H 0 0 0 0 0 0 4.2670 -1.6252 3.2902 H 0 0 0 0 0 0 5.5576 -0.6998 1.3727 H 0 0 0 0 0 0 4.4693 -0.4590 -0.8527 H 0 0 0 0 0 0 2.1160 -1.1446 -1.1686 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 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 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01795366 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > 19.6237 > 8.82406e-05 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC01890564 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0630 -4.8531 0.0836 C 0 0 0 0 0 0 -2.3851 -4.0987 0.0614 C 0 0 0 0 0 0 -2.5170 -2.7449 0.1167 C 0 0 0 0 0 0 -3.8999 -2.0741 0.1374 C 0 0 2 0 0 0 -3.9814 -1.5305 1.0791 H 0 0 0 0 0 0 -4.9482 -3.0878 0.1690 N 0 0 0 0 0 0 -4.7952 -4.4087 0.0987 C 0 0 0 0 0 0 -5.9286 -5.0869 0.1350 N 0 0 0 0 0 0 -6.8040 -4.0410 0.2591 C 0 0 0 0 0 0 -6.2700 -2.8187 0.2820 N 0 0 0 0 0 0 -8.2811 -4.2308 0.2866 C 0 0 0 0 0 0 -8.8795 -4.2284 -1.1264 C 0 0 0 0 0 0 -10.4000 -4.4147 -1.1215 C 0 0 0 0 0 0 -10.8683 -4.4103 -2.4527 O 0 0 0 0 0 0 -3.5096 -4.9181 -0.0050 N 0 0 0 0 0 0 -4.0868 -1.1050 -1.0393 C 0 0 0 0 0 0 -4.4537 -1.5996 -2.3127 C 0 0 0 0 0 0 -4.5845 -0.7292 -3.4091 C 0 0 0 0 0 0 -4.3416 0.6451 -3.2434 C 0 0 0 0 0 0 -3.9629 1.1464 -1.9844 C 0 0 0 0 0 0 -3.8243 0.2776 -0.8737 C 0 0 0 0 0 0 -3.4225 0.7095 0.3711 O 0 0 0 0 0 0 -2.7653 1.9647 0.4651 C 0 0 0 0 0 0 -1.3472 -1.8939 0.2912 C 0 0 0 0 0 0 -0.8038 -1.6671 1.3710 O 0 0 0 0 0 0 -0.9372 -1.3991 -0.8894 N 0 0 0 0 0 0 0.0712 -0.4363 -1.1455 C 0 0 0 0 0 0 -0.0739 0.3626 -2.2997 C 0 0 0 0 0 0 0.8947 1.3334 -2.6194 C 0 0 0 0 0 0 2.0203 1.5055 -1.7924 C 0 0 0 0 0 0 2.1789 0.7035 -0.6470 C 0 0 0 0 0 0 1.2114 -0.2678 -0.3241 C 0 0 0 0 0 0 3.2044 2.6957 -2.1850 Cl 0 0 0 0 0 0 -0.5184 -4.6390 1.0048 H 0 0 0 0 0 0 -1.2045 -5.9330 0.0267 H 0 0 0 0 0 0 -0.4363 -4.5550 -0.7579 H 0 0 0 0 0 0 -8.5053 -5.1715 0.7901 H 0 0 0 0 0 0 -8.7287 -3.4383 0.8875 H 0 0 0 0 0 0 -8.6272 -3.2895 -1.6218 H 0 0 0 0 0 0 -8.4143 -5.0210 -1.7145 H 0 0 0 0 0 0 -10.6719 -5.3581 -0.6454 H 0 0 0 0 0 0 -10.8849 -3.6117 -0.5640 H 0 0 0 0 0 0 -11.8086 -4.5160 -2.4530 H 0 0 0 0 0 0 -3.4249 -5.9232 -0.0277 H 0 0 0 0 0 0 -4.6454 -2.6537 -2.4543 H 0 0 0 0 0 0 -4.8789 -1.1155 -4.3747 H 0 0 0 0 0 0 -4.4500 1.3177 -4.0820 H 0 0 0 0 0 0 -3.7870 2.2072 -1.8924 H 0 0 0 0 0 0 -2.3529 2.0780 1.4675 H 0 0 0 0 0 0 -1.9366 2.0377 -0.2410 H 0 0 0 0 0 0 -3.4584 2.7899 0.2986 H 0 0 0 0 0 0 -1.5421 -1.6245 -1.6641 H 0 0 0 0 0 0 -0.9357 0.2470 -2.9417 H 0 0 0 0 0 0 0.7762 1.9483 -3.4993 H 0 0 0 0 0 0 3.0451 0.8323 -0.0149 H 0 0 0 0 0 0 1.3627 -0.8760 0.5558 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 15 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 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01890564 > 4_R_6_3_16_5 > 14.9918 > 9.23235e-05 > 1 > 4_R_6_3_16_5 $$$$ ZINC01890654 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.6338 7.6798 -0.2213 C 0 0 0 0 0 0 -2.3507 8.4958 -0.1277 C 0 0 0 0 0 0 -1.0964 7.9908 0.0535 C 0 0 0 0 0 0 0.1230 8.9135 0.1911 C 0 0 2 0 0 0 0.5623 8.7290 1.1728 H 0 0 0 0 0 0 -0.2933 10.3095 0.1737 N 0 0 0 0 0 0 -1.5241 10.7805 -0.0104 C 0 0 0 0 0 0 -1.6086 12.0986 0.0154 N 0 0 0 0 0 0 -0.2931 12.3957 0.2553 C 0 0 0 0 0 0 0.5403 11.3590 0.3605 N 0 0 0 0 0 0 0.2134 13.7949 0.3229 C 0 0 0 0 0 0 0.6041 14.3247 -1.0632 C 0 0 0 0 0 0 1.1382 15.7598 -1.0150 C 0 0 0 0 0 0 1.4569 16.1762 -2.3251 O 0 0 0 0 0 0 -2.5542 9.8719 -0.2022 N 0 0 0 0 0 0 1.1722 8.6440 -0.8863 C 0 0 0 0 0 0 0.9013 8.9607 -2.2460 C 0 0 0 0 0 0 1.8519 8.6903 -3.2562 C 0 0 0 0 0 0 3.0640 8.0974 -2.8711 C 0 0 0 0 0 0 3.3321 7.7869 -1.5543 C 0 0 0 0 0 0 2.4066 8.0465 -0.5316 C 0 0 0 0 0 0 4.5634 7.2247 -1.4617 O 0 0 0 0 0 0 5.0713 7.1953 -2.7706 C 0 0 0 0 0 0 4.1183 7.7405 -3.6470 O 0 0 0 0 0 0 -0.8547 6.5591 0.1960 C 0 0 0 0 0 0 -0.3805 6.0427 1.2058 O 0 0 0 0 0 0 -1.1557 5.8882 -0.9307 N 0 0 0 0 0 0 -1.0478 4.4992 -1.2046 C 0 0 0 0 0 0 -0.9858 4.1084 -2.5596 C 0 0 0 0 0 0 -0.8960 2.7462 -2.9061 C 0 0 0 0 0 0 -0.8765 1.7623 -1.9004 C 0 0 0 0 0 0 -0.9504 2.1414 -0.5476 C 0 0 0 0 0 0 -1.0398 3.5029 -0.1980 C 0 0 0 0 0 0 -0.7684 0.0950 -2.3266 Cl 0 0 0 0 0 0 -3.7204 7.0013 0.6291 H 0 0 0 0 0 0 -4.5214 8.3138 -0.2221 H 0 0 0 0 0 0 -3.6543 7.0860 -1.1355 H 0 0 0 0 0 0 -0.5572 14.4268 0.7651 H 0 0 0 0 0 0 1.0715 13.8287 0.9952 H 0 0 0 0 0 0 1.3583 13.6679 -1.4999 H 0 0 0 0 0 0 -0.2636 14.2775 -1.7230 H 0 0 0 0 0 0 0.3929 16.4354 -0.5923 H 0 0 0 0 0 0 2.0299 15.8182 -0.3888 H 0 0 0 0 0 0 1.8040 17.0560 -2.2974 H 0 0 0 0 0 0 -3.4785 10.2625 -0.3104 H 0 0 0 0 0 0 -0.0382 9.4210 -2.5166 H 0 0 0 0 0 0 1.6586 8.9327 -4.2905 H 0 0 0 0 0 0 2.6362 7.7871 0.4917 H 0 0 0 0 0 0 5.9897 7.7816 -2.8187 H 0 0 0 0 0 0 5.2854 6.1648 -3.0565 H 0 0 0 0 0 0 -1.4338 6.4726 -1.7026 H 0 0 0 0 0 0 -0.9956 4.8484 -3.3465 H 0 0 0 0 0 0 -0.8408 2.4530 -3.9441 H 0 0 0 0 0 0 -0.9400 1.3862 0.2243 H 0 0 0 0 0 0 -1.1063 3.7588 0.8491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 15 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 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 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 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01890654 > 4_R_6_3_16_5 > 25.1714 > 0.00010141 > 1 > 4_R_6_3_16_5 $$$$ ZINC01890659 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.6011 2.5516 5.7260 C 0 0 0 0 0 0 -1.1837 3.6971 6.1192 C 0 0 0 0 0 0 -2.7152 3.8845 6.1196 C 0 0 1 0 0 0 -3.1338 2.9092 6.3723 H 0 0 0 0 0 0 -3.1850 4.8595 7.2493 C 0 0 1 0 0 0 -3.0459 4.3246 8.1895 H 0 0 0 0 0 0 -2.2686 5.9860 7.3434 N 0 0 0 0 0 0 -0.9666 5.9476 7.0732 C 0 0 0 0 0 0 -0.3167 7.0563 7.3837 N 0 0 0 0 0 0 -1.3547 7.7797 7.9044 C 0 0 0 0 0 0 -2.5403 7.1706 7.9431 N 0 0 0 0 0 0 -1.2002 9.1861 8.3701 C 0 0 0 0 0 0 -1.4552 10.1917 7.2394 C 0 0 0 0 0 0 -1.3029 11.6445 7.7017 C 0 0 0 0 0 0 -1.5535 12.5050 6.6119 O 0 0 0 0 0 0 -0.4225 4.7751 6.5698 N 0 0 0 0 0 0 -4.6773 5.2219 7.1943 C 0 0 0 0 0 0 -5.1456 6.3321 6.4355 C 0 0 0 0 0 0 -6.5260 6.6163 6.3340 C 0 0 0 0 0 0 -7.4185 5.7679 7.0054 C 0 0 0 0 0 0 -6.9746 4.6927 7.7454 C 0 0 0 0 0 0 -5.6094 4.3898 7.8634 C 0 0 0 0 0 0 -8.0365 4.0368 8.2771 O 0 0 0 0 0 0 -9.1738 4.7528 7.8670 C 0 0 0 0 0 0 -8.7733 5.8226 7.0502 O 0 0 0 0 0 0 -3.2965 4.2497 4.7355 C 0 0 0 0 0 0 -2.6916 5.0328 4.0052 O 0 0 0 0 0 0 -4.4674 3.6727 4.4079 N 0 0 0 0 0 0 -5.2667 3.9127 3.2621 C 0 0 0 0 0 0 -6.6666 3.8108 3.4077 C 0 0 0 0 0 0 -7.5129 4.0212 2.3017 C 0 0 0 0 0 0 -6.9647 4.3242 1.0413 C 0 0 0 0 0 0 -5.5689 4.4149 0.8861 C 0 0 0 0 0 0 -4.7199 4.2066 1.9905 C 0 0 0 0 0 0 -8.0031 4.5787 -0.3116 Cl 0 0 0 0 0 0 -1.1884 1.7139 5.3773 H 0 0 0 0 0 0 0.4725 2.4283 5.7338 H 0 0 0 0 0 0 -0.1939 9.3154 8.7692 H 0 0 0 0 0 0 -1.8908 9.3636 9.1953 H 0 0 0 0 0 0 -2.4588 10.0368 6.8402 H 0 0 0 0 0 0 -0.7645 9.9925 6.4185 H 0 0 0 0 0 0 -0.2957 11.8248 8.0808 H 0 0 0 0 0 0 -2.0039 11.8680 8.5074 H 0 0 0 0 0 0 -1.4602 13.4032 6.8943 H 0 0 0 0 0 0 0.5796 4.7765 6.4561 H 0 0 0 0 0 0 -4.4407 6.9641 5.9124 H 0 0 0 0 0 0 -6.8832 7.4541 5.7537 H 0 0 0 0 0 0 -5.2916 3.5368 8.4445 H 0 0 0 0 0 0 -9.8424 4.0958 7.3097 H 0 0 0 0 0 0 -9.6967 5.1400 8.7425 H 0 0 0 0 0 0 -4.9059 3.1414 5.1425 H 0 0 0 0 0 0 -7.1046 3.5891 4.3703 H 0 0 0 0 0 0 -8.5843 3.9538 2.4189 H 0 0 0 0 0 0 -5.1481 4.6453 -0.0813 H 0 0 0 0 0 0 -3.6512 4.2755 1.8468 H 0 0 0 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 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 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC01890659 > 3_R_26_2_5_4 > 5_R_7_17_3_6 > 26.305 > 5.87881e-05 > 1 > 3_R_26_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC01923559 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2858 -1.3060 0.8613 C 0 0 0 0 0 0 -2.5852 -0.3089 -0.2656 C 0 0 0 0 0 0 -2.4502 1.0796 0.1803 N 0 0 0 0 0 0 -3.7191 1.6496 0.6380 C 0 0 0 0 0 0 -4.4484 2.4024 -0.4824 C 0 0 0 0 0 0 -1.2694 1.7641 0.1733 C 0 0 0 0 0 0 -0.0451 1.1119 -0.1178 C 0 0 0 0 0 0 1.1731 1.8170 -0.1246 C 0 0 0 0 0 0 1.1888 3.1932 0.1590 C 0 0 0 0 0 0 2.4231 3.9691 0.1648 C 0 0 0 0 0 0 2.4310 5.2885 0.4369 C 0 0 0 0 0 0 1.1418 5.9609 0.7265 C 0 0 0 0 0 0 1.0031 7.2178 0.9859 N 0 0 0 0 0 0 -0.2360 7.7077 1.2348 N 0 0 0 0 0 0 -0.4833 8.9873 1.5386 C 0 0 0 0 0 0 0.4020 9.8291 1.6835 O 0 0 0 0 0 0 -1.9270 9.3253 1.7820 C 0 0 0 0 0 0 -2.9610 8.7047 1.0400 C 0 0 0 0 0 0 -4.3081 9.0472 1.2741 C 0 0 0 0 0 0 -4.6333 10.0167 2.2414 C 0 0 0 0 0 0 -3.6106 10.6502 2.9713 C 0 0 0 0 0 0 -2.2631 10.3097 2.7382 C 0 0 0 0 0 0 -6.4525 10.4736 2.5550 Br 0 0 0 0 0 0 -0.0406 5.2221 0.7308 O 0 0 0 0 0 0 -0.0117 3.8700 0.4506 C 0 0 0 0 0 0 -1.2251 3.1529 0.4568 C 0 0 0 0 0 0 3.7096 6.0374 0.4235 C 0 0 0 0 0 0 4.7782 5.5259 0.1071 O 0 0 0 0 0 0 3.7406 7.3191 0.7785 N 0 0 0 0 0 0 -2.9733 -1.1737 1.6969 H 0 0 0 0 0 0 -2.3905 -2.3316 0.5071 H 0 0 0 0 0 0 -1.2726 -1.1907 1.2456 H 0 0 0 0 0 0 -3.5971 -0.4811 -0.6361 H 0 0 0 0 0 0 -1.9405 -0.4965 -1.1249 H 0 0 0 0 0 0 -4.3659 0.8552 1.0146 H 0 0 0 0 0 0 -3.5546 2.3021 1.4959 H 0 0 0 0 0 0 -3.8508 3.2245 -0.8751 H 0 0 0 0 0 0 -4.6820 1.7375 -1.3142 H 0 0 0 0 0 0 -5.3882 2.8187 -0.1195 H 0 0 0 0 0 0 -0.0087 0.0561 -0.3342 H 0 0 0 0 0 0 2.0928 1.2959 -0.3470 H 0 0 0 0 0 0 3.3441 3.4470 -0.0579 H 0 0 0 0 0 0 -0.9898 7.0379 1.1908 H 0 0 0 0 0 0 -2.7343 7.9747 0.2765 H 0 0 0 0 0 0 -5.0970 8.5740 0.7078 H 0 0 0 0 0 0 -3.8614 11.4005 3.7069 H 0 0 0 0 0 0 -1.4815 10.8068 3.2967 H 0 0 0 0 0 0 -2.1254 3.7020 0.6780 H 0 0 0 0 0 0 2.8941 7.8114 1.0366 H 0 0 0 0 0 0 4.6312 7.7894 0.7602 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 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 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 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01923559 > 2.04316 > 5.7462e-05 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.6127 2.6992 -1.5559 C 0 0 0 0 0 0 9.9417 1.4502 -1.4943 O 0 0 0 0 0 0 8.5621 1.4414 -1.5115 C 0 0 0 0 0 0 7.7716 2.6162 -1.5733 C 0 0 0 0 0 0 6.3675 2.5354 -1.5861 C 0 0 0 0 0 0 5.7326 1.2805 -1.5376 C 0 0 0 0 0 0 6.5115 0.1076 -1.4772 C 0 0 0 0 0 0 7.9275 0.1782 -1.4636 C 0 0 0 0 0 0 8.7459 -0.9311 -1.4036 O 0 0 0 0 0 0 8.1467 -2.2172 -1.3835 C 0 0 0 0 0 0 4.2183 1.1909 -1.5430 C 0 0 0 0 0 0 3.6398 1.1171 -0.1230 C 0 0 0 0 0 0 2.1850 1.0409 -0.1415 N 0 0 0 0 0 0 1.5194 -0.2476 -0.1602 C 0 0 0 0 0 0 0.0637 0.1629 -0.1123 C 0 0 0 0 0 0 -0.8671 -0.6460 -0.1186 O 0 0 0 0 0 0 -0.0178 1.6337 -0.0602 C 0 0 0 0 0 0 1.2692 2.0782 -0.0788 C 0 0 0 0 0 0 1.6537 3.4064 -0.0471 N 0 0 0 0 0 0 -1.2657 2.3919 -0.0017 C 0 0 0 0 0 0 -2.4984 1.7131 0.0059 N 0 0 0 0 0 0 -2.4845 0.7024 -0.0300 H 0 0 0 0 0 0 -3.7074 2.2860 0.0569 C 0 0 0 0 0 0 -4.7506 1.6369 0.0605 O 0 0 0 0 0 0 -3.6972 3.7788 0.1093 C 0 0 0 0 0 0 -4.8927 4.5242 0.1660 C 0 0 0 0 0 0 -4.8365 5.9290 0.2140 C 0 0 0 0 0 0 -3.5905 6.5850 0.2055 C 0 0 0 0 0 0 -2.3970 5.8383 0.1488 C 0 0 0 0 0 0 -2.4445 4.4299 0.1005 C 0 0 0 0 0 0 -1.2483 3.6991 0.0443 N 0 0 0 0 0 0 -6.4430 6.9440 0.2906 Br 0 0 0 0 0 0 10.3658 3.3272 -0.6989 H 0 0 0 0 0 0 11.6890 2.5289 -1.5396 H 0 0 0 0 0 0 10.3779 3.2331 -2.4777 H 0 0 0 0 0 0 8.2207 3.5961 -1.6120 H 0 0 0 0 0 0 5.7829 3.4428 -1.6338 H 0 0 0 0 0 0 6.0014 -0.8420 -1.4403 H 0 0 0 0 0 0 7.5534 -2.3950 -2.2814 H 0 0 0 0 0 0 8.9284 -2.9760 -1.3503 H 0 0 0 0 0 0 7.5203 -2.3513 -0.5008 H 0 0 0 0 0 0 3.9156 0.3159 -2.1193 H 0 0 0 0 0 0 3.8075 2.0553 -2.0666 H 0 0 0 0 0 0 3.9529 1.9865 0.4564 H 0 0 0 0 0 0 4.0421 0.2471 0.3983 H 0 0 0 0 0 0 1.7800 -0.8503 0.7100 H 0 0 0 0 0 0 1.7365 -0.8013 -1.0737 H 0 0 0 0 0 0 0.9584 4.1443 0.0175 H 0 0 0 0 0 0 2.6162 3.7087 -0.0118 H 0 0 0 0 0 0 -5.8494 4.0213 0.1725 H 0 0 0 0 0 0 -3.5536 7.6636 0.2425 H 0 0 0 0 0 0 -1.4463 6.3511 0.1427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > 43.7229 > 0.000139713 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.5068 2.6567 -1.9538 C 0 0 0 0 0 0 9.8594 1.4207 -1.6950 O 0 0 0 0 0 0 8.4804 1.3950 -1.6537 C 0 0 0 0 0 0 7.6694 2.5425 -1.8395 C 0 0 0 0 0 0 6.2674 2.4459 -1.7832 C 0 0 0 0 0 0 5.6552 1.2023 -1.5412 C 0 0 0 0 0 0 6.4543 0.0565 -1.3565 C 0 0 0 0 0 0 7.8684 0.1431 -1.4109 C 0 0 0 0 0 0 8.7061 -0.9396 -1.2366 O 0 0 0 0 0 0 8.1280 -2.2170 -1.0182 C 0 0 0 0 0 0 4.1434 1.0976 -1.4721 C 0 0 0 0 0 0 3.6224 1.2081 -0.0325 C 0 0 0 0 0 0 2.1699 1.1180 0.0183 N 0 0 0 0 0 0 1.5132 -0.1662 0.1723 C 0 0 0 0 0 0 0.0500 0.2253 0.1743 C 0 0 0 0 0 0 -0.8512 -0.5982 0.3477 O 0 0 0 0 0 0 -0.0444 1.6856 -0.0264 C 0 0 0 0 0 0 1.2388 2.1395 -0.0719 C 0 0 0 0 0 0 1.5961 3.4685 -0.2046 N 0 0 0 0 0 0 -1.3110 2.4820 -0.0444 C 0 0 0 0 0 0 -2.3868 1.9196 -0.5987 N 0 0 0 0 0 0 -4.3629 1.1393 -1.4201 H 0 0 0 0 0 0 -3.5140 2.6296 -0.6463 C 0 0 0 0 0 0 -4.6010 2.0256 -1.1951 O 0 0 0 0 0 0 -3.5794 3.9404 -0.1564 C 0 0 0 0 0 0 -4.7625 4.7089 -0.2002 C 0 0 0 0 0 0 -4.7582 6.0204 0.3074 C 0 0 0 0 0 0 -3.5770 6.5563 0.8544 C 0 0 0 0 0 0 -2.4008 5.7795 0.8926 C 0 0 0 0 0 0 -2.3896 4.4641 0.3892 C 0 0 0 0 0 0 -1.2661 3.7345 0.4286 N 0 0 0 0 0 0 -6.3430 7.0674 0.2551 Br 0 0 0 0 0 0 10.2848 3.3927 -1.1800 H 0 0 0 0 0 0 11.5856 2.5016 -1.9603 H 0 0 0 0 0 0 10.2260 3.0577 -2.9285 H 0 0 0 0 0 0 8.1005 3.5131 -2.0275 H 0 0 0 0 0 0 5.6657 3.3318 -1.9273 H 0 0 0 0 0 0 5.9606 -0.8845 -1.1717 H 0 0 0 0 0 0 7.5022 -2.5206 -1.8584 H 0 0 0 0 0 0 8.9220 -2.9565 -0.9153 H 0 0 0 0 0 0 7.5393 -2.2363 -0.1002 H 0 0 0 0 0 0 3.8307 0.1513 -1.9148 H 0 0 0 0 0 0 3.6986 1.8814 -2.0871 H 0 0 0 0 0 0 3.9449 2.1504 0.4118 H 0 0 0 0 0 0 4.0559 0.4186 0.5832 H 0 0 0 0 0 0 1.7837 -0.6472 1.1123 H 0 0 0 0 0 0 1.7316 -0.8336 -0.6611 H 0 0 0 0 0 0 0.8547 4.1432 -0.0256 H 0 0 0 0 0 0 2.5143 3.7840 0.0685 H 0 0 0 0 0 0 -5.6682 4.2964 -0.6207 H 0 0 0 0 0 0 -3.5793 7.5636 1.2440 H 0 0 0 0 0 0 -1.4953 6.1857 1.3143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > -17.1731 > 9.04499e-05 > 1 $$$$ ZINC01927935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.5202 2.8305 -1.6365 C 0 0 0 0 0 0 9.8893 1.5728 -1.4519 O 0 0 0 0 0 0 8.5118 1.5119 -1.5026 C 0 0 0 0 0 0 7.6846 2.6433 -1.7136 C 0 0 0 0 0 0 6.2849 2.5106 -1.7524 C 0 0 0 0 0 0 5.6911 1.2461 -1.5815 C 0 0 0 0 0 0 6.5070 0.1162 -1.3727 C 0 0 0 0 0 0 7.9188 0.2393 -1.3313 C 0 0 0 0 0 0 8.7718 -0.8261 -1.1286 O 0 0 0 0 0 0 8.2154 -2.1230 -0.9783 C 0 0 0 0 0 0 4.1818 1.0993 -1.6146 C 0 0 0 0 0 0 3.5701 1.1117 -0.2064 C 0 0 0 0 0 0 2.1191 0.9853 -0.2501 N 0 0 0 0 0 0 1.5075 -0.3308 -0.2495 C 0 0 0 0 0 0 0.0339 0.0062 -0.2040 C 0 0 0 0 0 0 -0.8364 -0.8650 -0.2073 O 0 0 0 0 0 0 -0.1074 1.4803 -0.1437 C 0 0 0 0 0 0 1.1593 1.9817 -0.2173 C 0 0 0 0 0 0 1.4958 3.3257 -0.3024 N 0 0 0 0 0 0 -1.3604 2.2295 -0.0959 C 0 0 0 0 0 0 -2.5149 1.6355 -0.2399 N 0 0 0 0 0 0 -0.3785 3.9753 0.3479 H 0 0 0 0 0 0 -3.7094 2.3635 -0.1815 C 0 0 0 0 0 0 -4.8179 1.8494 -0.3243 O 0 0 0 0 0 0 -3.6217 3.8519 0.0708 C 0 0 0 0 0 0 -4.7708 4.6670 0.1542 C 0 0 0 0 0 0 -4.6341 6.0468 0.4002 C 0 0 0 0 0 0 -3.3550 6.6154 0.5648 C 0 0 0 0 0 0 -2.2034 5.8077 0.4825 C 0 0 0 0 0 0 -2.3462 4.4283 0.2328 C 0 0 0 0 0 0 -1.2979 3.6000 0.1404 N 0 0 0 0 0 0 -6.1798 7.1488 0.5127 Br 0 0 0 0 0 0 10.2289 3.5403 -0.8613 H 0 0 0 0 0 0 11.6007 2.7016 -1.5751 H 0 0 0 0 0 0 10.2941 3.2500 -2.6176 H 0 0 0 0 0 0 8.1023 3.6285 -1.8492 H 0 0 0 0 0 0 5.6732 3.3859 -1.9152 H 0 0 0 0 0 0 6.0283 -0.8419 -1.2442 H 0 0 0 0 0 0 7.6541 -2.4216 -1.8646 H 0 0 0 0 0 0 9.0207 -2.8444 -0.8406 H 0 0 0 0 0 0 7.5689 -2.1803 -0.1016 H 0 0 0 0 0 0 3.9277 0.1706 -2.1271 H 0 0 0 0 0 0 3.7534 1.9029 -2.2148 H 0 0 0 0 0 0 3.8439 2.0289 0.3162 H 0 0 0 0 0 0 3.9850 0.2946 0.3861 H 0 0 0 0 0 0 1.7938 -0.9108 0.6278 H 0 0 0 0 0 0 1.7454 -0.8888 -1.1551 H 0 0 0 0 0 0 1.0655 3.8243 -1.0734 H 0 0 0 0 0 0 2.4863 3.5290 -0.2782 H 0 0 0 0 0 0 -5.7563 4.2412 0.0329 H 0 0 0 0 0 0 -3.2627 7.6744 0.7551 H 0 0 0 0 0 0 -1.2286 6.2545 0.6117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 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 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 31 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 M END > ZINC01927935 > 64.0826 > 5.75933e-05 > 1 $$$$ ZINC01949367 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.8595 3.1096 0.2793 C 0 0 0 0 0 0 -3.2346 3.4145 0.2709 C 0 0 0 0 0 0 -4.1806 2.4079 0.0051 C 0 0 0 0 0 0 -3.7509 1.0926 -0.2491 C 0 0 0 0 0 0 -2.3765 0.7851 -0.2411 C 0 0 0 0 0 0 -1.4178 1.7901 0.0131 C 0 0 0 0 0 0 -0.0512 1.3971 0.0199 N 0 0 0 0 0 0 1.0558 2.1529 -0.0769 C 0 0 0 0 0 0 1.0598 3.3756 -0.2089 O 0 0 0 0 0 0 2.3753 1.3858 -0.0320 C 0 0 0 0 0 0 3.6102 2.2964 -0.1928 C 0 0 0 0 0 0 4.9261 1.5231 -0.1678 C 0 0 0 0 0 0 4.9290 0.2995 -0.0334 O 0 0 0 0 0 0 6.0408 2.2567 -0.2994 N 0 0 0 0 0 0 7.2915 1.7371 -0.2991 N 0 0 0 0 0 0 8.2728 2.5559 -0.4339 C 0 0 0 0 0 0 9.6727 2.1041 -0.4477 C 0 0 0 0 0 0 10.0111 0.7280 -0.3114 C 0 0 0 0 0 0 11.3604 0.3054 -0.3261 C 0 0 0 0 0 0 12.3510 1.2869 -0.4793 C 0 0 0 0 0 0 12.0316 2.6217 -0.6119 C 0 0 0 0 0 0 10.7005 3.0675 -0.6005 C 0 0 0 0 0 0 13.1688 3.3504 -0.7438 O 0 0 0 0 0 0 14.2256 2.4259 -0.6899 C 0 0 0 0 0 0 13.6983 1.1347 -0.5237 O 0 0 0 0 0 0 -6.2208 2.8633 -0.0063 I 0 0 0 0 0 0 -1.1643 3.9054 0.5001 H 0 0 0 0 0 0 -3.5635 4.4234 0.4716 H 0 0 0 0 0 0 -4.4783 0.3199 -0.4501 H 0 0 0 0 0 0 -2.0684 -0.2311 -0.4394 H 0 0 0 0 0 0 0.1160 0.4044 0.0598 H 0 0 0 0 0 0 2.4339 0.8496 0.9164 H 0 0 0 0 0 0 2.3674 0.6340 -0.8226 H 0 0 0 0 0 0 3.5479 2.8418 -1.1355 H 0 0 0 0 0 0 3.6287 3.0393 0.6056 H 0 0 0 0 0 0 5.9725 3.2570 -0.4064 H 0 0 0 0 0 0 8.0842 3.6253 -0.5431 H 0 0 0 0 0 0 9.2333 -0.0142 -0.1943 H 0 0 0 0 0 0 11.6223 -0.7372 -0.2231 H 0 0 0 0 0 0 10.4814 4.1195 -0.7065 H 0 0 0 0 0 0 14.7991 2.4702 -1.6166 H 0 0 0 0 0 0 14.8792 2.6648 0.1500 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 8 9 2 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 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 18 38 1 0 0 0 19 20 1 0 0 0 19 39 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 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01949367 > -1.09919 > 0.000171593 > 1 $$$$ ZINC01960441 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.6966 6.6646 2.2491 C 0 0 0 0 0 0 4.6450 7.7620 2.2646 C 0 0 0 0 0 0 4.9888 9.0322 2.7750 C 0 0 0 0 0 0 4.0398 10.0697 2.8049 C 0 0 0 0 0 0 2.7404 9.8442 2.3193 C 0 0 0 0 0 0 2.3883 8.5813 1.8076 C 0 0 0 0 0 0 3.3321 7.5251 1.7844 C 0 0 0 0 0 0 3.0348 6.2371 1.2576 N 0 0 0 0 0 0 1.8456 5.6353 1.0878 C 0 0 0 0 0 0 0.7603 6.1315 1.3848 O 0 0 0 0 0 0 1.9060 4.2290 0.4963 C 0 0 0 0 0 0 0.5392 3.5141 0.4967 C 0 0 0 0 0 0 0.6133 2.0903 -0.0486 C 0 0 0 0 0 0 1.6964 1.5960 -0.3609 O 0 0 0 0 0 0 -0.5559 1.4448 -0.1597 N 0 0 0 0 0 0 -0.6864 0.1720 -0.6148 N 0 0 0 0 0 0 -1.8570 -0.3547 -0.7388 C 0 0 0 0 0 0 -3.1481 0.3325 -0.5470 C 0 0 0 0 0 0 -4.1578 -0.3080 0.2193 C 0 0 0 0 0 0 -5.4137 0.3077 0.4273 C 0 0 0 0 0 0 -5.6300 1.5653 -0.1564 C 0 0 0 0 0 0 -4.6607 2.1868 -0.9148 C 0 0 0 0 0 0 -3.4072 1.5966 -1.1376 C 0 0 0 0 0 0 -5.1286 3.3784 -1.3636 O 0 0 0 0 0 0 -6.4349 3.4931 -0.8589 C 0 0 0 0 0 0 -6.7367 2.3477 -0.1032 O 0 0 0 0 0 0 4.5640 11.9457 3.5639 I 0 0 0 0 0 0 5.9189 6.3621 1.2256 H 0 0 0 0 0 0 6.6278 6.9994 2.7071 H 0 0 0 0 0 0 5.3489 5.7936 2.8058 H 0 0 0 0 0 0 5.9844 9.2218 3.1484 H 0 0 0 0 0 0 2.0122 10.6414 2.3358 H 0 0 0 0 0 0 1.3857 8.4496 1.4295 H 0 0 0 0 0 0 3.8356 5.6708 1.0308 H 0 0 0 0 0 0 2.6271 3.6425 1.0677 H 0 0 0 0 0 0 2.2876 4.2963 -0.5234 H 0 0 0 0 0 0 -0.1748 4.0808 -0.1026 H 0 0 0 0 0 0 0.1417 3.4731 1.5117 H 0 0 0 0 0 0 -1.4117 1.9034 0.1155 H 0 0 0 0 0 0 -1.9028 -1.4124 -1.0011 H 0 0 0 0 0 0 -3.9686 -1.2764 0.6610 H 0 0 0 0 0 0 -6.1842 -0.1699 1.0144 H 0 0 0 0 0 0 -2.6735 2.0948 -1.7550 H 0 0 0 0 0 0 -6.5071 4.3790 -0.2265 H 0 0 0 0 0 0 -7.1406 3.5831 -1.6857 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 27 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 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01960441 > 1.47357 > 9.19486e-05 > 1 $$$$ ZINC01960442 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.3150 3.0053 0.9991 C 0 0 0 0 0 0 -3.5484 1.6153 0.4300 C 0 0 0 0 0 0 -4.8516 1.0743 0.4582 C 0 0 0 0 0 0 -5.1025 -0.2093 -0.0591 C 0 0 0 0 0 0 -4.0506 -0.9587 -0.6129 C 0 0 0 0 0 0 -2.7478 -0.4276 -0.6464 C 0 0 0 0 0 0 -2.4808 0.8589 -0.1166 C 0 0 0 0 0 0 -1.1874 1.4515 -0.1456 N 0 0 0 0 0 0 0.0188 0.8692 -0.2511 C 0 0 0 0 0 0 0.2068 -0.3430 -0.3386 O 0 0 0 0 0 0 1.2076 1.8272 -0.2384 C 0 0 0 0 0 0 2.5687 1.1013 -0.2237 C 0 0 0 0 0 0 3.7533 2.0606 -0.1417 C 0 0 0 0 0 0 3.5695 3.2762 -0.0795 O 0 0 0 0 0 0 4.9687 1.4941 -0.1424 N 0 0 0 0 0 0 6.1275 2.1919 -0.0748 N 0 0 0 0 0 0 7.2236 1.5212 -0.0845 C 0 0 0 0 0 0 8.5406 2.1732 -0.0156 C 0 0 0 0 0 0 8.6657 3.5891 0.0652 C 0 0 0 0 0 0 9.9369 4.2048 0.1310 C 0 0 0 0 0 0 11.0671 3.3739 0.1138 C 0 0 0 0 0 0 10.9545 2.0019 0.0357 C 0 0 0 0 0 0 9.7049 1.3658 -0.0306 C 0 0 0 0 0 0 12.1913 1.4433 0.0362 O 0 0 0 0 0 0 13.0965 2.5149 0.1177 C 0 0 0 0 0 0 12.3776 3.7207 0.1658 O 0 0 0 0 0 0 -7.0382 -0.9971 -0.0102 I 0 0 0 0 0 0 -2.9777 3.6869 0.2179 H 0 0 0 0 0 0 -4.2282 3.4176 1.4292 H 0 0 0 0 0 0 -2.5627 2.9745 1.7880 H 0 0 0 0 0 0 -5.6710 1.6396 0.8772 H 0 0 0 0 0 0 -4.2425 -1.9420 -1.0162 H 0 0 0 0 0 0 -1.9682 -1.0259 -1.0932 H 0 0 0 0 0 0 -1.1693 2.4490 -0.0112 H 0 0 0 0 0 0 1.1438 2.4743 -1.1143 H 0 0 0 0 0 0 1.1246 2.4704 0.6390 H 0 0 0 0 0 0 2.6172 0.4218 0.6283 H 0 0 0 0 0 0 2.6733 0.4934 -1.1233 H 0 0 0 0 0 0 5.0535 0.4908 -0.1956 H 0 0 0 0 0 0 7.2000 0.4318 -0.1454 H 0 0 0 0 0 0 7.7827 4.2133 0.0772 H 0 0 0 0 0 0 10.0373 5.2782 0.1923 H 0 0 0 0 0 0 9.6483 0.2891 -0.0911 H 0 0 0 0 0 0 13.7031 2.4147 1.0185 H 0 0 0 0 0 0 13.7476 2.5121 -0.7573 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 27 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 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01960442 > -3.49298 > 0.000110755 > 1 $$$$ ZINC01970606 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2033 5.1845 0.3130 C 0 0 0 0 0 0 -0.8710 4.5140 1.4961 C 0 0 0 0 0 0 -0.2485 4.5178 2.7607 C 0 0 0 0 0 0 -0.8784 3.9014 3.8585 C 0 0 0 0 0 0 -2.1279 3.2724 3.6917 C 0 0 0 0 0 0 -2.7496 3.2450 2.4245 C 0 0 0 0 0 0 -2.1235 3.8872 1.3322 C 0 0 0 0 0 0 -3.9505 2.6356 2.3606 N 0 0 0 0 0 0 -4.7420 2.2977 1.2630 C 0 0 0 0 0 0 -6.0709 2.2826 1.2092 C 0 0 0 0 0 0 -6.5205 1.8189 -0.0824 C 0 0 0 0 0 0 -7.6661 1.7363 -0.5312 O 0 0 0 0 0 0 -5.3851 1.5150 -0.7361 N 0 0 0 0 0 0 -4.2772 1.7537 -0.0027 C 0 0 0 0 0 0 -3.1192 1.4968 -0.3379 O 0 0 0 0 0 0 -5.3517 1.0520 -2.0783 C 0 0 0 0 0 0 -5.8654 -0.2219 -2.4119 C 0 0 0 0 0 0 -5.8218 -0.6718 -3.7459 C 0 0 0 0 0 0 -5.2687 0.1481 -4.7492 C 0 0 0 0 0 0 -4.7638 1.4213 -4.4189 C 0 0 0 0 0 0 -4.8065 1.8755 -3.0875 C 0 0 0 0 0 0 -4.3395 3.1108 -2.7838 F 0 0 0 0 0 0 -7.2853 2.7122 2.4279 S 0 0 0 0 0 0 -8.4662 1.4009 2.2408 C 0 0 0 0 0 0 -7.9807 0.1651 2.3043 N 0 0 0 0 0 0 -8.8726 -0.8257 2.1619 C 0 0 0 0 0 0 -10.2384 -0.5701 1.9739 C 0 0 0 0 0 0 -10.6215 0.7794 1.9456 C 0 0 0 0 0 0 -9.7310 1.7685 2.0965 N 0 0 0 0 0 0 -12.0614 1.1921 1.7390 C 0 0 0 0 0 0 -8.3301 -2.2366 2.2017 C 0 0 0 0 0 0 -2.7539 2.6888 4.7605 O 0 0 0 0 0 0 -0.3944 4.6253 -0.6040 H 0 0 0 0 0 0 0.8767 5.2427 0.4506 H 0 0 0 0 0 0 -0.5896 6.1958 0.1847 H 0 0 0 0 0 0 0.7099 4.9985 2.8951 H 0 0 0 0 0 0 -0.3946 3.9216 4.8233 H 0 0 0 0 0 0 -2.5926 3.9114 0.3610 H 0 0 0 0 0 0 -4.3033 2.4426 3.2906 H 0 0 0 0 0 0 -6.2937 -0.8547 -1.6479 H 0 0 0 0 0 0 -6.2139 -1.6463 -3.9994 H 0 0 0 0 0 0 -5.2353 -0.1964 -5.7725 H 0 0 0 0 0 0 -4.3453 2.0567 -5.1849 H 0 0 0 0 0 0 -10.9559 -1.3681 1.8484 H 0 0 0 0 0 0 -12.2320 1.4331 0.6899 H 0 0 0 0 0 0 -12.7435 0.3928 2.0275 H 0 0 0 0 0 0 -12.2972 2.0734 2.3362 H 0 0 0 0 0 0 -8.0680 -2.5638 1.1959 H 0 0 0 0 0 0 -7.4368 -2.2907 2.8247 H 0 0 0 0 0 0 -9.0702 -2.9248 2.6094 H 0 0 0 0 0 0 -2.2365 2.7162 5.5498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 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 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 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC01970606 > -92.1156 > 8.75146e-05 > 1 $$$$ ZINC02062362 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.1427 17.6565 -0.5146 C 0 0 0 0 0 0 -1.2924 16.1502 -0.3514 C 0 0 0 0 0 0 -0.2950 15.4373 -0.4208 O 0 0 0 0 0 0 -2.5450 15.7042 -0.1533 N 0 0 0 0 0 0 -3.0052 14.3702 0.0347 C 0 0 0 0 0 0 -4.3785 14.1253 -0.1742 C 0 0 0 0 0 0 -4.9059 12.8331 0.0049 C 0 0 0 0 0 0 -4.0688 11.7748 0.4045 C 0 0 0 0 0 0 -2.6937 12.0039 0.6374 C 0 0 0 0 0 0 -2.1726 13.3017 0.4507 C 0 0 0 0 0 0 -1.8459 11.0269 1.0213 N 0 0 0 0 0 0 -2.1497 9.7142 1.3624 C 0 0 0 0 0 0 -1.3022 8.6635 1.4073 C 0 0 0 0 0 0 0.1047 8.5701 1.0853 C 0 0 0 0 0 0 0.8991 9.4992 0.5254 C 0 0 0 0 0 0 0.4919 7.2984 1.4027 N 0 0 0 0 0 0 1.1587 6.8266 0.8093 H 0 0 0 0 0 0 -0.6123 6.5671 1.8287 N 0 0 0 0 0 0 -1.7258 7.3403 1.8519 C 0 0 0 0 0 0 -2.8559 6.9853 2.1912 O 0 0 0 0 0 0 -0.4748 5.1949 2.1909 C 0 0 0 0 0 0 0.7477 4.7362 2.7361 C 0 0 0 0 0 0 0.9137 3.3805 3.0809 C 0 0 0 0 0 0 -0.1378 2.4676 2.8791 C 0 0 0 0 0 0 -1.3557 2.9110 2.3319 C 0 0 0 0 0 0 -1.5236 4.2664 1.9871 C 0 0 0 0 0 0 0.1103 0.4560 3.3904 I 0 0 0 0 0 0 -1.5201 18.1779 0.3650 H 0 0 0 0 0 0 -0.0923 17.9212 -0.6402 H 0 0 0 0 0 0 -1.6866 18.0029 -1.3933 H 0 0 0 0 0 0 -3.2625 16.4098 -0.1899 H 0 0 0 0 0 0 -5.0397 14.9218 -0.4834 H 0 0 0 0 0 0 -5.9561 12.6488 -0.1678 H 0 0 0 0 0 0 -4.5003 10.7924 0.5202 H 0 0 0 0 0 0 -1.1240 13.4672 0.6436 H 0 0 0 0 0 0 -0.8673 11.2740 1.0113 H 0 0 0 0 0 0 -3.1759 9.5682 1.6701 H 0 0 0 0 0 0 0.5416 10.4782 0.2500 H 0 0 0 0 0 0 1.9383 9.2900 0.3174 H 0 0 0 0 0 0 1.5620 5.4239 2.9113 H 0 0 0 0 0 0 1.8469 3.0396 3.5047 H 0 0 0 0 0 0 -2.1633 2.2109 2.1761 H 0 0 0 0 0 0 -2.4658 4.5822 1.5625 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 2 0 0 0 2 4 1 0 0 0 4 5 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 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 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 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 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 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 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02062362 > 53.2558 > 5.55296e-05 > 1 $$$$ ZINC02194657 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6098 -3.3251 0.6239 C 0 0 0 0 0 0 8.5005 -2.2722 0.6148 C 0 0 0 0 0 0 7.2612 -2.9342 0.4136 O 0 0 0 0 0 0 6.1067 -2.1803 0.3650 C 0 0 0 0 0 0 6.0828 -0.7716 0.5113 C 0 0 0 0 0 0 4.8673 -0.0664 0.4512 C 0 0 0 0 0 0 3.6528 -0.7541 0.2444 C 0 0 0 0 0 0 3.6749 -2.1566 0.0981 C 0 0 0 0 0 0 4.8944 -2.8773 0.1564 C 0 0 0 0 0 0 4.9781 -4.2482 0.0204 O 0 0 0 0 0 0 3.7870 -4.9837 -0.2129 C 0 0 0 0 0 0 2.3657 -0.0453 0.1789 C 0 0 0 0 0 0 2.2768 1.2379 0.2839 N 0 0 0 0 0 0 1.0341 1.8279 0.2184 N 0 0 0 0 0 0 0.4577 2.2080 1.4056 C 0 0 0 0 0 0 0.9132 1.9918 2.5329 O 0 0 0 0 0 0 -0.8187 2.9069 1.2608 C 0 0 0 0 0 0 -1.3812 3.1681 0.0701 C 0 0 0 0 0 0 -2.6154 3.8587 0.2722 C 0 0 0 0 0 0 -3.6370 4.3893 -0.5456 C 0 0 0 0 0 0 -4.7548 5.0304 0.0235 C 0 0 0 0 0 0 -4.8731 5.1540 1.4220 C 0 0 0 0 0 0 -3.8709 4.6352 2.2652 C 0 0 0 0 0 0 -2.7564 3.9956 1.6959 C 0 0 0 0 0 0 -1.6341 3.3983 2.2610 N 0 0 0 0 0 0 -1.3907 3.3087 3.2379 H 0 0 0 0 0 0 -6.1129 5.7333 -1.1056 Br 0 0 0 0 0 0 -0.7046 2.7459 -1.0882 N 0 0 0 0 0 0 -1.1004 2.9339 -1.9974 H 0 0 0 0 0 0 0.4832 2.0911 -1.0294 C 0 0 0 0 0 0 1.0130 1.7443 -2.0840 O 0 0 0 0 0 0 10.5859 -2.8647 0.7760 H 0 0 0 0 0 0 9.4511 -4.0502 1.4223 H 0 0 0 0 0 0 9.6373 -3.8689 -0.3206 H 0 0 0 0 0 0 8.6837 -1.5539 -0.1858 H 0 0 0 0 0 0 8.4966 -1.7359 1.5650 H 0 0 0 0 0 0 6.9861 -0.2042 0.6714 H 0 0 0 0 0 0 4.8767 1.0083 0.5662 H 0 0 0 0 0 0 2.7392 -2.6692 -0.0602 H 0 0 0 0 0 0 3.3027 -4.6755 -1.1404 H 0 0 0 0 0 0 4.0321 -6.0417 -0.3059 H 0 0 0 0 0 0 3.0856 -4.8803 0.6160 H 0 0 0 0 0 0 1.4624 -0.6406 0.0342 H 0 0 0 0 0 0 -3.5630 4.3043 -1.6182 H 0 0 0 0 0 0 -5.7372 5.6492 1.8422 H 0 0 0 0 0 0 -3.9627 4.7308 3.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 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 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC02194657 > 22.3832 > 8.05888e-05 > 1 $$$$ ZINC02196169 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.3146 6.7132 -0.6112 C 0 0 0 0 0 0 -2.9222 5.6951 -1.5693 C 0 0 0 0 0 0 -3.4280 6.0757 -2.7539 C 0 0 0 0 0 0 -3.9894 5.0946 -3.6472 C 0 0 0 0 0 0 -4.0367 3.7899 -3.2906 C 0 0 0 0 0 0 -3.4414 3.3448 -2.0160 C 0 0 0 0 0 0 -3.4061 2.1537 -1.6971 O 0 0 0 0 0 0 -2.9312 4.3205 -1.1956 N 0 0 0 0 0 0 -2.2850 3.8885 0.0654 C 0 0 0 0 0 0 -0.9506 3.1735 -0.1277 C 0 0 0 0 0 0 -0.6772 1.9883 0.5808 C 0 0 0 0 0 0 0.5509 1.3258 0.4055 C 0 0 0 0 0 0 1.5297 1.8406 -0.4806 C 0 0 0 0 0 0 1.2635 3.0337 -1.1913 C 0 0 0 0 0 0 0.0226 3.6931 -1.0070 C 0 0 0 0 0 0 2.2512 3.4921 -2.0391 O 0 0 0 0 0 0 2.0053 4.6674 -2.7953 C 0 0 0 0 0 0 2.7530 1.2406 -0.6986 O 0 0 0 0 0 0 3.0346 0.0179 -0.0356 C 0 0 0 0 0 0 -4.6565 2.7364 -4.2079 C 0 0 2 0 0 0 -3.8976 1.9695 -4.3732 H 0 0 0 0 0 0 -4.9661 3.3265 -5.5724 C 0 0 0 0 0 0 -4.8621 4.6496 -5.8233 C 0 0 0 0 0 0 -4.4580 5.5410 -4.8610 O 0 0 0 0 0 0 -5.1354 5.2731 -7.0257 N 0 0 0 0 0 0 -5.3589 2.3989 -6.5855 C 0 0 0 0 0 0 -5.6648 1.6777 -7.4388 N 0 0 0 0 0 0 -5.8916 2.0781 -3.6003 C 0 0 0 0 0 0 -7.0598 2.8366 -3.3641 C 0 0 0 0 0 0 -8.1990 2.2281 -2.8024 C 0 0 0 0 0 0 -8.1753 0.8595 -2.4712 C 0 0 0 0 0 0 -7.0127 0.0995 -2.7002 C 0 0 0 0 0 0 -5.8746 0.7068 -3.2645 C 0 0 0 0 0 0 -6.9831 -1.5748 -2.2880 Cl 0 0 0 0 0 0 -1.2860 6.4589 -0.3529 H 0 0 0 0 0 0 -2.2908 7.7062 -1.0617 H 0 0 0 0 0 0 -2.9057 6.7887 0.3023 H 0 0 0 0 0 0 -3.4210 7.1160 -3.0481 H 0 0 0 0 0 0 -2.9707 3.2105 0.5777 H 0 0 0 0 0 0 -2.1405 4.6856 0.7898 H 0 0 0 0 0 0 -1.4117 1.5726 1.2556 H 0 0 0 0 0 0 0.7168 0.4178 0.9635 H 0 0 0 0 0 0 -0.2003 4.6053 -1.5363 H 0 0 0 0 0 0 1.1453 4.5449 -3.4550 H 0 0 0 0 0 0 1.8476 5.5316 -2.1487 H 0 0 0 0 0 0 2.8724 4.8786 -3.4210 H 0 0 0 0 0 0 2.3180 -0.7581 -0.3082 H 0 0 0 0 0 0 4.0244 -0.3301 -0.3307 H 0 0 0 0 0 0 3.0395 0.1440 1.0478 H 0 0 0 0 0 0 -5.4500 4.7769 -7.8505 H 0 0 0 0 0 0 -5.0352 6.2735 -7.1316 H 0 0 0 0 0 0 -7.0868 3.8885 -3.6131 H 0 0 0 0 0 0 -9.0917 2.8100 -2.6248 H 0 0 0 0 0 0 -9.0468 0.3897 -2.0396 H 0 0 0 0 0 0 -4.9857 0.1137 -3.4252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 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 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02196169 > 20_S_5_22_28_21 > 62.4635 > 8.60051e-05 > 1 > 20_S_5_22_28_21 $$$$ ZINC02196170 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9685 5.2297 2.0556 C 0 0 0 0 0 0 2.6798 3.9604 1.2650 C 0 0 0 0 0 0 1.6087 3.1907 1.5324 C 0 0 0 0 0 0 1.3975 1.9773 0.7774 C 0 0 0 0 0 0 2.3488 1.5390 -0.0794 C 0 0 0 0 0 0 3.6251 2.2625 -0.1918 C 0 0 0 0 0 0 4.6288 1.7612 -0.7060 O 0 0 0 0 0 0 3.6301 3.5415 0.2935 N 0 0 0 0 0 0 4.5664 4.5186 -0.3072 C 0 0 0 0 0 0 4.4704 4.5936 -1.8299 C 0 0 0 0 0 0 3.3701 5.2370 -2.4278 C 0 0 0 0 0 0 3.2437 5.2690 -3.8284 C 0 0 0 0 0 0 4.2100 4.6432 -4.6547 C 0 0 0 0 0 0 5.3078 3.9815 -4.0582 C 0 0 0 0 0 0 5.4405 3.9794 -2.6475 C 0 0 0 0 0 0 6.2039 3.3603 -4.9027 O 0 0 0 0 0 0 7.0921 2.4059 -4.3417 C 0 0 0 0 0 0 4.1367 4.6191 -6.0324 O 0 0 0 0 0 0 3.0874 5.3336 -6.6664 C 0 0 0 0 0 0 2.1198 0.3409 -0.9948 C 0 0 1 0 0 0 2.9064 -0.3840 -0.7791 H 0 0 0 0 0 0 0.8032 -0.3405 -0.6652 C 0 0 0 0 0 0 -0.0590 0.1605 0.2476 C 0 0 0 0 0 0 0.1967 1.3243 0.9313 O 0 0 0 0 0 0 -1.2723 -0.3942 0.6072 N 0 0 0 0 0 0 0.5398 -1.5639 -1.3544 C 0 0 0 0 0 0 0.3004 -2.5697 -1.8769 N 0 0 0 0 0 0 2.2097 0.7366 -2.4665 C 0 0 0 0 0 0 3.2701 0.2667 -3.2712 C 0 0 0 0 0 0 3.3896 0.6963 -4.6074 C 0 0 0 0 0 0 2.4488 1.5940 -5.1476 C 0 0 0 0 0 0 1.3860 2.0609 -4.3522 C 0 0 0 0 0 0 1.2653 1.6315 -3.0173 C 0 0 0 0 0 0 0.2383 3.1722 -5.0021 Cl 0 0 0 0 0 0 2.6058 6.1074 1.5192 H 0 0 0 0 0 0 2.4649 5.2010 3.0227 H 0 0 0 0 0 0 4.0329 5.3505 2.2606 H 0 0 0 0 0 0 0.8994 3.4755 2.2970 H 0 0 0 0 0 0 4.4210 5.5349 0.0516 H 0 0 0 0 0 0 5.5826 4.2462 -0.0181 H 0 0 0 0 0 0 2.6114 5.7015 -1.8145 H 0 0 0 0 0 0 2.3828 5.7663 -4.2469 H 0 0 0 0 0 0 6.2662 3.4757 -2.1695 H 0 0 0 0 0 0 6.5572 1.6565 -3.7555 H 0 0 0 0 0 0 7.6137 1.8856 -5.1447 H 0 0 0 0 0 0 7.8458 2.8850 -3.7159 H 0 0 0 0 0 0 3.1166 6.3942 -6.4137 H 0 0 0 0 0 0 3.1988 5.2494 -7.7473 H 0 0 0 0 0 0 2.1112 4.9254 -6.4048 H 0 0 0 0 0 0 -1.8732 0.0572 1.2834 H 0 0 0 0 0 0 -1.6443 -1.2377 0.1884 H 0 0 0 0 0 0 4.0156 -0.3996 -2.8602 H 0 0 0 0 0 0 4.2144 0.3534 -5.2149 H 0 0 0 0 0 0 2.5530 1.9380 -6.1662 H 0 0 0 0 0 0 0.4551 2.0120 -2.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 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 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 55 1 0 0 0 M END > ZINC02196170 > 20_R_5_22_28_21 > 59.5738 > 8.31231e-05 > 1 > 20_R_5_22_28_21 $$$$ ZINC02196955 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.2323 6.6120 0.0168 C 0 0 0 0 0 0 -3.4932 5.6055 -1.0962 C 0 0 0 0 0 0 -4.0896 5.9680 -2.2455 C 0 0 0 0 0 0 -4.3587 4.9728 -3.2561 C 0 0 0 0 0 0 -4.1408 3.6623 -2.9966 C 0 0 0 0 0 0 -3.6715 3.2456 -1.6632 C 0 0 0 0 0 0 -3.6956 2.0705 -1.2900 O 0 0 0 0 0 0 -3.1796 4.2392 -0.8590 N 0 0 0 0 0 0 -2.2004 3.8720 0.1904 C 0 0 0 0 0 0 -1.0235 3.0560 -0.3383 C 0 0 0 0 0 0 -0.8056 1.7364 0.0998 C 0 0 0 0 0 0 0.2388 0.9740 -0.4536 C 0 0 0 0 0 0 1.0831 1.5210 -1.4521 C 0 0 0 0 0 0 0.8806 2.8534 -1.8798 C 0 0 0 0 0 0 -0.1736 3.6131 -1.3152 C 0 0 0 0 0 0 1.7290 3.3354 -2.8558 O 0 0 0 0 0 0 1.5116 4.6455 -3.3556 C 0 0 0 0 0 0 2.1095 0.8199 -2.0508 O 0 0 0 0 0 0 2.2264 -0.5670 -1.7748 C 0 0 0 0 0 0 -4.3427 2.5861 -4.0632 C 0 0 1 0 0 0 -5.1580 1.9712 -3.6858 H 0 0 0 0 0 0 -4.8544 3.1963 -5.3566 C 0 0 0 0 0 0 -5.0644 4.5242 -5.4934 C 0 0 0 0 0 0 -4.8111 5.4127 -4.4778 O 0 0 0 0 0 0 -5.5339 5.1577 -6.6282 N 0 0 0 0 0 0 -5.1262 2.2858 -6.4244 C 0 0 0 0 0 0 -5.3677 1.5910 -7.3195 N 0 0 0 0 0 0 -3.1013 1.7160 -4.2928 C 0 0 0 0 0 0 -1.8625 2.3485 -4.5496 C 0 0 0 0 0 0 -0.6904 1.5891 -4.7221 C 0 0 0 0 0 0 -0.7452 0.1862 -4.6485 C 0 0 0 0 0 0 -1.9756 -0.4545 -4.4120 C 0 0 0 0 0 0 -3.1525 0.2992 -4.2350 C 0 0 0 0 0 0 -4.6322 -0.5498 -3.9568 Cl 0 0 0 0 0 0 -2.2006 6.9643 -0.0162 H 0 0 0 0 0 0 -3.8822 7.4813 -0.0923 H 0 0 0 0 0 0 -3.4359 6.1921 1.0027 H 0 0 0 0 0 0 -4.3692 6.9973 -2.4225 H 0 0 0 0 0 0 -2.7232 3.3060 0.9629 H 0 0 0 0 0 0 -1.7597 4.7275 0.6963 H 0 0 0 0 0 0 -1.4583 1.2895 0.8360 H 0 0 0 0 0 0 0.3623 -0.0384 -0.1030 H 0 0 0 0 0 0 -0.3627 4.6262 -1.6332 H 0 0 0 0 0 0 0.5226 4.7411 -3.8059 H 0 0 0 0 0 0 1.6292 5.3954 -2.5725 H 0 0 0 0 0 0 2.2479 4.8601 -4.1301 H 0 0 0 0 0 0 1.3093 -1.1024 -2.0252 H 0 0 0 0 0 0 3.0288 -0.9869 -2.3812 H 0 0 0 0 0 0 2.4771 -0.7448 -0.7284 H 0 0 0 0 0 0 -5.7758 4.6649 -7.4792 H 0 0 0 0 0 0 -5.6693 6.1592 -6.6513 H 0 0 0 0 0 0 -1.8007 3.4259 -4.5983 H 0 0 0 0 0 0 0.2567 2.0815 -4.8942 H 0 0 0 0 0 0 0.1565 -0.3959 -4.7706 H 0 0 0 0 0 0 -2.0198 -1.5322 -4.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 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 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 M END > ZINC02196955 > 20_R_28_5_22_21 > 61.973 > 5.91357e-05 > 1 > 20_R_28_5_22_21 $$$$ ZINC02203115 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6350 5.1577 -0.9280 C 0 0 0 0 0 0 0.5827 4.7909 -1.7686 C 0 0 0 0 0 0 0.8497 5.4324 -2.9188 C 0 0 0 0 0 0 2.0434 5.1088 -3.6595 C 0 0 0 0 0 0 2.9490 4.2428 -3.1485 C 0 0 0 0 0 0 2.7400 3.6616 -1.8090 C 0 0 0 0 0 0 3.6408 3.0771 -1.2027 O 0 0 0 0 0 0 1.4893 3.8146 -1.2663 N 0 0 0 0 0 0 1.0523 2.9144 -0.1707 C 0 0 0 0 0 0 1.4116 1.4677 -0.3500 C 0 0 0 0 0 0 2.0814 0.5550 0.4171 C 0 0 0 0 0 0 2.0831 -0.6622 -0.3190 C 0 0 0 0 0 0 1.4067 -0.4042 -1.4769 C 0 0 0 0 0 0 0.9883 0.8899 -1.5103 O 0 0 0 0 0 0 4.2114 3.8570 -3.9206 C 0 0 2 0 0 0 5.0359 4.2052 -3.2976 H 0 0 0 0 0 0 4.3140 4.6375 -5.2198 C 0 0 0 0 0 0 3.3507 5.4960 -5.6205 C 0 0 0 0 0 0 2.2135 5.7130 -4.8831 O 0 0 0 0 0 0 3.3634 6.2449 -6.7818 N 0 0 0 0 0 0 5.4995 4.4359 -5.9939 C 0 0 0 0 0 0 6.4396 4.3160 -6.6621 N 0 0 0 0 0 0 4.3790 2.3523 -4.1548 C 0 0 0 0 0 0 3.2570 1.5681 -4.5079 C 0 0 0 0 0 0 3.3912 0.1863 -4.7243 C 0 0 0 0 0 0 4.6502 -0.4232 -4.5966 C 0 0 0 0 0 0 5.7769 0.3508 -4.2616 C 0 0 0 0 0 0 5.6549 1.7464 -4.0439 C 0 0 0 0 0 0 6.7227 2.5611 -3.7341 O 0 0 0 0 0 0 8.0331 2.0225 -3.8257 C 0 0 0 0 0 0 1.8713 -0.8552 -5.1963 Br 0 0 0 0 0 0 -0.4127 5.1603 0.1397 H 0 0 0 0 0 0 -0.9828 6.1615 -1.1754 H 0 0 0 0 0 0 -1.4573 4.4676 -1.1213 H 0 0 0 0 0 0 0.1843 6.1991 -3.2904 H 0 0 0 0 0 0 -0.0245 2.9346 -0.0226 H 0 0 0 0 0 0 1.4927 3.2820 0.7565 H 0 0 0 0 0 0 2.5264 0.7443 1.3830 H 0 0 0 0 0 0 2.5252 -1.6071 -0.0386 H 0 0 0 0 0 0 1.1459 -0.9967 -2.3422 H 0 0 0 0 0 0 4.1094 6.1970 -7.4647 H 0 0 0 0 0 0 2.5892 6.8484 -7.0228 H 0 0 0 0 0 0 2.2813 2.0188 -4.6122 H 0 0 0 0 0 0 4.7514 -1.4853 -4.7617 H 0 0 0 0 0 0 6.7271 -0.1528 -4.1772 H 0 0 0 0 0 0 8.2298 1.6170 -4.8193 H 0 0 0 0 0 0 8.7594 2.8147 -3.6448 H 0 0 0 0 0 0 8.1980 1.2472 -3.0766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 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 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 31 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 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02203115 > 15_S_5_17_23_16 > 41.7406 > 0.00010451 > 1 > 15_S_5_17_23_16 $$$$ ZINC02203117 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.9671 -4.3980 -4.5780 C 0 0 0 0 0 0 -1.7485 -3.4715 -3.3872 C 0 0 0 0 0 0 -1.6036 -3.9616 -2.1453 C 0 0 0 0 0 0 -1.4334 -3.0638 -1.0317 C 0 0 0 0 0 0 -1.4165 -1.7245 -1.2265 C 0 0 0 0 0 0 -1.6293 -1.1668 -2.5772 C 0 0 0 0 0 0 -1.6919 0.0489 -2.7762 O 0 0 0 0 0 0 -1.7373 -2.0653 -3.6084 N 0 0 0 0 0 0 -1.9205 -1.5397 -4.9787 C 0 0 0 0 0 0 -3.3404 -1.1693 -5.2845 C 0 0 0 0 0 0 -4.2145 -0.2436 -4.7827 C 0 0 0 0 0 0 -5.4318 -0.4063 -5.5000 C 0 0 0 0 0 0 -5.2121 -1.4196 -6.3884 C 0 0 0 0 0 0 -3.9427 -1.8944 -6.2692 O 0 0 0 0 0 0 -1.2252 -0.7531 -0.0591 C 0 0 1 0 0 0 -2.1236 -0.1348 -0.0544 H 0 0 0 0 0 0 -1.2187 -1.4917 1.2678 C 0 0 0 0 0 0 -1.2543 -2.8400 1.3390 C 0 0 0 0 0 0 -1.3024 -3.6272 0.2160 O 0 0 0 0 0 0 -1.2455 -3.5926 2.4978 N 0 0 0 0 0 0 -1.1937 -0.6833 2.4473 C 0 0 0 0 0 0 -1.1782 -0.0784 3.4363 N 0 0 0 0 0 0 0.0001 0.1566 -0.1862 C 0 0 0 0 0 0 1.2195 -0.3735 -0.6656 C 0 0 0 0 0 0 2.3544 0.4456 -0.7895 C 0 0 0 0 0 0 2.2835 1.8001 -0.4241 C 0 0 0 0 0 0 1.0793 2.3338 0.0720 C 0 0 0 0 0 0 -0.0724 1.5173 0.2017 C 0 0 0 0 0 0 -1.2740 1.9756 0.6972 O 0 0 0 0 0 0 -1.3081 3.2569 1.3081 C 0 0 0 0 0 0 3.9825 -0.2818 -1.4503 Br 0 0 0 0 0 0 -2.1679 -5.4169 -4.2452 H 0 0 0 0 0 0 -2.8249 -4.0911 -5.1773 H 0 0 0 0 0 0 -1.0808 -4.4313 -5.2126 H 0 0 0 0 0 0 -1.6243 -5.0278 -1.9682 H 0 0 0 0 0 0 -1.2975 -0.6543 -5.1168 H 0 0 0 0 0 0 -1.5372 -2.2184 -5.7378 H 0 0 0 0 0 0 -4.0011 0.4670 -3.9962 H 0 0 0 0 0 0 -6.3508 0.1493 -5.3820 H 0 0 0 0 0 0 -5.8179 -1.9039 -7.1409 H 0 0 0 0 0 0 -1.1938 -3.1862 3.4237 H 0 0 0 0 0 0 -1.2585 -4.6029 2.4650 H 0 0 0 0 0 0 1.2951 -1.4141 -0.9438 H 0 0 0 0 0 0 3.1563 2.4284 -0.5211 H 0 0 0 0 0 0 1.0651 3.3773 0.3455 H 0 0 0 0 0 0 -0.5797 3.3338 2.1167 H 0 0 0 0 0 0 -1.1296 4.0496 0.5806 H 0 0 0 0 0 0 -2.2955 3.4221 1.7390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 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 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 31 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 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02203117 > 15_R_5_17_23_16 > 43.2279 > 0.000124694 > 1 > 15_R_5_17_23_16 $$$$ ZINC02203503 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.0266 9.8811 -1.8645 C 0 0 0 0 0 0 -3.2843 9.1143 -0.7755 C 0 0 0 0 0 0 -2.0081 9.4039 -0.4639 C 0 0 0 0 0 0 -1.3523 8.6789 0.5973 C 0 0 0 0 0 0 -2.0572 7.8116 1.3593 C 0 0 0 0 0 0 -3.5105 7.6737 1.1659 C 0 0 0 0 0 0 -4.2385 7.1666 2.0225 O 0 0 0 0 0 0 -4.0031 8.1405 -0.0250 N 0 0 0 0 0 0 -5.2878 7.6314 -0.5676 C 0 0 0 0 0 0 -5.6502 6.1735 -0.2788 C 0 0 0 0 0 0 -4.7383 5.1350 -0.5768 C 0 0 0 0 0 0 -5.0690 3.7958 -0.2912 C 0 0 0 0 0 0 -6.3167 3.4846 0.2802 C 0 0 0 0 0 0 -7.2342 4.5131 0.5656 C 0 0 0 0 0 0 -6.9035 5.8537 0.2867 C 0 0 0 0 0 0 -6.7224 1.8465 0.6345 Cl 0 0 0 0 0 0 -1.3801 6.9293 2.4023 C 0 0 2 0 0 0 -1.9042 7.0698 3.3493 H 0 0 0 0 0 0 0.0513 7.3840 2.6323 C 0 0 0 0 0 0 0.6495 8.3008 1.8391 C 0 0 0 0 0 0 -0.0042 8.8833 0.7805 O 0 0 0 0 0 0 1.9452 8.7634 1.9664 N 0 0 0 0 0 0 0.7225 6.8080 3.7541 C 0 0 0 0 0 0 1.2976 6.3803 4.6640 N 0 0 0 0 0 0 -1.4628 5.4566 2.0048 C 0 0 0 0 0 0 -0.6129 4.9329 1.0094 C 0 0 0 0 0 0 -0.7350 3.5911 0.6071 C 0 0 0 0 0 0 -1.7217 2.7525 1.1815 C 0 0 0 0 0 0 -2.5835 3.2740 2.1732 C 0 0 0 0 0 0 -2.4374 4.6211 2.5870 C 0 0 0 0 0 0 -3.5427 2.4232 2.6810 O 0 0 0 0 0 0 -4.5647 2.9741 3.4980 C 0 0 0 0 0 0 -1.9127 1.4365 0.8142 O 0 0 0 0 0 0 -1.0438 0.8696 -0.1535 C 0 0 0 0 0 0 -3.5801 10.8659 -2.0080 H 0 0 0 0 0 0 -3.9667 9.3503 -2.8154 H 0 0 0 0 0 0 -5.0752 10.0492 -1.6175 H 0 0 0 0 0 0 -1.4662 10.1676 -1.0040 H 0 0 0 0 0 0 -6.0833 8.2802 -0.1994 H 0 0 0 0 0 0 -5.3040 7.7041 -1.6542 H 0 0 0 0 0 0 -3.7728 5.3586 -1.0066 H 0 0 0 0 0 0 -4.3614 3.0049 -0.4954 H 0 0 0 0 0 0 -8.1899 4.2710 1.0063 H 0 0 0 0 0 0 -7.6129 6.6332 0.5230 H 0 0 0 0 0 0 2.3179 9.4571 1.3322 H 0 0 0 0 0 0 2.5780 8.4526 2.6933 H 0 0 0 0 0 0 0.1312 5.5587 0.5374 H 0 0 0 0 0 0 -0.0649 3.2306 -0.1573 H 0 0 0 0 0 0 -3.0921 5.0436 3.3337 H 0 0 0 0 0 0 -5.0784 3.7977 2.9998 H 0 0 0 0 0 0 -5.3071 2.2050 3.7103 H 0 0 0 0 0 0 -4.1656 3.3210 4.4517 H 0 0 0 0 0 0 -1.3145 -0.1745 -0.3096 H 0 0 0 0 0 0 -0.0053 0.8945 0.1793 H 0 0 0 0 0 0 -1.1306 1.3793 -1.1139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02203503 > 17_S_5_19_25_18 > 59.0008 > 0.000129513 > 1 > 17_S_5_19_25_18 $$$$ ZINC02204824 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.3982 0.3989 -1.0500 C 0 0 0 0 0 0 -5.3580 1.5089 -0.9499 C 0 0 0 0 0 0 -4.0745 1.2325 -0.6655 C 0 0 0 0 0 0 -3.1200 2.3033 -0.5313 C 0 0 0 0 0 0 -3.5103 3.5899 -0.6839 C 0 0 0 0 0 0 -4.8935 3.9053 -1.0870 C 0 0 0 0 0 0 -5.2411 5.0573 -1.3601 O 0 0 0 0 0 0 -5.7739 2.8550 -1.1583 N 0 0 0 0 0 0 -7.1988 3.1377 -1.4521 C 0 0 0 0 0 0 -8.0727 3.3416 -0.2159 C 0 0 0 0 0 0 -9.2635 2.6025 -0.0761 C 0 0 0 0 0 0 -10.0796 2.7750 1.0561 C 0 0 0 0 0 0 -9.7219 3.6970 2.0705 C 0 0 0 0 0 0 -8.5343 4.4515 1.9337 C 0 0 0 0 0 0 -7.7212 4.2707 0.7871 C 0 0 0 0 0 0 -8.2356 5.3396 2.9468 O 0 0 0 0 0 0 -7.0298 6.0845 2.8623 C 0 0 0 0 0 0 -10.4747 3.9120 3.2067 O 0 0 0 0 0 0 -11.6827 3.1850 3.3673 C 0 0 0 0 0 0 -2.5346 4.7474 -0.4806 C 0 0 2 0 0 0 -2.5476 5.3447 -1.3940 H 0 0 0 0 0 0 -1.1137 4.2327 -0.3319 C 0 0 0 0 0 0 -0.8352 2.9161 -0.2147 C 0 0 0 0 0 0 -1.8214 1.9614 -0.2328 O 0 0 0 0 0 0 0.4210 2.3609 -0.0640 N 0 0 0 0 0 0 -0.0824 5.2212 -0.3447 C 0 0 0 0 0 0 0.7807 5.9932 -0.3726 N 0 0 0 0 0 0 -2.9258 5.6403 0.6937 C 0 0 0 0 0 0 -2.8905 5.1371 2.0134 C 0 0 0 0 0 0 -3.2545 5.9606 3.0963 C 0 0 0 0 0 0 -3.6615 7.2883 2.8667 C 0 0 0 0 0 0 -3.7028 7.7931 1.5537 C 0 0 0 0 0 0 -3.3349 6.9726 0.4697 C 0 0 0 0 0 0 -4.1238 8.2896 4.1919 Cl 0 0 0 0 0 0 -5.9862 -0.5498 -0.7040 H 0 0 0 0 0 0 -7.2687 0.6052 -0.4277 H 0 0 0 0 0 0 -6.7193 0.2552 -2.0821 H 0 0 0 0 0 0 -3.7529 0.2130 -0.5048 H 0 0 0 0 0 0 -7.3045 4.0336 -2.0662 H 0 0 0 0 0 0 -7.6242 2.3649 -2.0899 H 0 0 0 0 0 0 -9.5590 1.8926 -0.8351 H 0 0 0 0 0 0 -10.9798 2.1847 1.1236 H 0 0 0 0 0 0 -6.8239 4.8539 0.6627 H 0 0 0 0 0 0 -6.1598 5.4279 2.8268 H 0 0 0 0 0 0 -7.0235 6.7408 1.9911 H 0 0 0 0 0 0 -6.9311 6.7127 3.7474 H 0 0 0 0 0 0 -11.4986 2.1108 3.4110 H 0 0 0 0 0 0 -12.1540 3.4764 4.3058 H 0 0 0 0 0 0 -12.3879 3.4010 2.5637 H 0 0 0 0 0 0 0.5425 1.3620 0.0349 H 0 0 0 0 0 0 1.2697 2.9104 -0.0083 H 0 0 0 0 0 0 -2.5851 4.1174 2.2015 H 0 0 0 0 0 0 -3.2272 5.5744 4.1048 H 0 0 0 0 0 0 -4.0204 8.8106 1.3785 H 0 0 0 0 0 0 -3.3812 7.3696 -0.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 24 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 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 3 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02204824 > 20_S_5_22_28_21 > 60.4235 > 9.53732e-05 > 1 > 20_S_5_22_28_21 $$$$ ZINC02212316 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.5477 5.4040 -1.3472 C 0 0 0 0 0 0 2.4054 3.9922 -0.7910 C 0 0 0 0 0 0 1.2161 3.3672 -0.7818 C 0 0 0 0 0 0 1.0952 2.0571 -0.1940 C 0 0 0 0 0 0 2.1737 1.4515 0.3550 C 0 0 0 0 0 0 3.5043 2.0823 0.2694 C 0 0 0 0 0 0 4.5253 1.4926 0.6334 O 0 0 0 0 0 0 3.5590 3.3452 -0.2630 N 0 0 0 0 0 0 4.8532 4.0606 -0.2183 C 0 0 0 0 0 0 5.1720 4.5947 1.1452 C 0 0 0 0 0 0 5.5715 4.0227 2.3225 C 0 0 0 0 0 0 5.6886 5.0804 3.2657 C 0 0 0 0 0 0 5.3514 6.2212 2.5951 C 0 0 0 0 0 0 5.0324 5.9412 1.3023 O 0 0 0 0 0 0 2.0606 0.0934 1.0457 C 0 0 2 0 0 0 2.7564 -0.5799 0.5418 H 0 0 0 0 0 0 0.6777 -0.5010 0.8434 C 0 0 0 0 0 0 -0.3232 0.1901 0.2558 C 0 0 0 0 0 0 -0.1504 1.4734 -0.1994 O 0 0 0 0 0 0 -1.6089 -0.2674 0.0396 N 0 0 0 0 0 0 0.4980 -1.8452 1.2927 C 0 0 0 0 0 0 0.3183 -2.9387 1.6294 N 0 0 0 0 0 0 2.4305 0.1574 2.5248 C 0 0 0 0 0 0 1.6404 0.9016 3.4255 C 0 0 0 0 0 0 1.9927 0.9778 4.7867 C 0 0 0 0 0 0 3.1468 0.3123 5.2716 C 0 0 0 0 0 0 3.9339 -0.4295 4.3627 C 0 0 0 0 0 0 3.5774 -0.5082 3.0032 C 0 0 0 0 0 0 5.4996 -1.3337 4.9618 Br 0 0 0 0 0 0 3.5556 0.3466 6.5887 O 0 0 0 0 0 0 2.7753 1.0801 7.5200 C 0 0 0 0 0 0 3.1308 5.4038 -2.2687 H 0 0 0 0 0 0 1.5717 5.8310 -1.5806 H 0 0 0 0 0 0 3.0181 6.0720 -0.6241 H 0 0 0 0 0 0 0.3355 3.8536 -1.1775 H 0 0 0 0 0 0 5.6516 3.3791 -0.5167 H 0 0 0 0 0 0 4.9350 4.8558 -0.9551 H 0 0 0 0 0 0 5.7550 2.9691 2.4844 H 0 0 0 0 0 0 5.9829 5.0136 4.3032 H 0 0 0 0 0 0 5.2883 7.2640 2.8713 H 0 0 0 0 0 0 -2.3023 0.3150 -0.4103 H 0 0 0 0 0 0 -1.9239 -1.1916 0.3077 H 0 0 0 0 0 0 0.7611 1.4240 3.0750 H 0 0 0 0 0 0 1.3608 1.5591 5.4399 H 0 0 0 0 0 0 4.2064 -1.0715 2.3295 H 0 0 0 0 0 0 3.2292 1.0020 8.5079 H 0 0 0 0 0 0 2.7339 2.1385 7.2595 H 0 0 0 0 0 0 1.7617 0.6834 7.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 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 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 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 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02212316 > 15_S_5_17_23_16 > 52.7753 > 0.000130623 > 1 > 15_S_5_17_23_16 $$$$ ZINC02212318 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 4.3313 3.5605 -1.1627 C 0 0 0 0 0 0 3.1230 3.9808 -1.9919 C 0 0 0 0 0 0 3.2704 4.7008 -3.1161 C 0 0 0 0 0 0 2.1106 5.1112 -3.8658 C 0 0 0 0 0 0 0.8689 4.7768 -3.4438 C 0 0 0 0 0 0 0.6853 4.0447 -2.1756 C 0 0 0 0 0 0 -0.4372 3.8110 -1.7190 O 0 0 0 0 0 0 1.8226 3.6274 -1.5320 N 0 0 0 0 0 0 1.6751 2.8540 -0.2802 C 0 0 0 0 0 0 1.4340 3.7153 0.9229 C 0 0 0 0 0 0 0.4315 4.5660 1.3028 C 0 0 0 0 0 0 0.8079 5.0952 2.5681 C 0 0 0 0 0 0 2.0130 4.5284 2.8692 C 0 0 0 0 0 0 2.4072 3.6855 1.8768 O 0 0 0 0 0 0 -0.3750 5.1737 -4.2380 C 0 0 1 0 0 0 -1.0174 5.7395 -3.5609 H 0 0 0 0 0 0 -0.0136 6.1195 -5.3693 C 0 0 0 0 0 0 1.2681 6.3994 -5.6904 C 0 0 0 0 0 0 2.3239 5.8527 -5.0045 O 0 0 0 0 0 0 1.6880 7.2352 -6.7073 N 0 0 0 0 0 0 -1.1105 6.7155 -6.0639 C 0 0 0 0 0 0 -1.9805 7.2302 -6.6297 N 0 0 0 0 0 0 -1.1547 3.9705 -4.7588 C 0 0 0 0 0 0 -2.4912 3.7593 -4.3648 C 0 0 0 0 0 0 -3.2072 2.6457 -4.8451 C 0 0 0 0 0 0 -2.5968 1.7211 -5.7299 C 0 0 0 0 0 0 -1.2567 1.9400 -6.1195 C 0 0 0 0 0 0 -0.5433 3.0543 -5.6398 C 0 0 0 0 0 0 -0.3850 0.7282 -7.3023 Br 0 0 0 0 0 0 -3.2345 0.6086 -6.2381 O 0 0 0 0 0 0 -4.5855 0.3775 -5.8688 C 0 0 0 0 0 0 4.5107 2.4886 -1.2528 H 0 0 0 0 0 0 5.2325 4.0712 -1.5038 H 0 0 0 0 0 0 4.2082 3.8153 -0.1096 H 0 0 0 0 0 0 4.2541 4.9838 -3.4640 H 0 0 0 0 0 0 2.5177 2.1885 -0.1036 H 0 0 0 0 0 0 0.8397 2.1584 -0.3774 H 0 0 0 0 0 0 -0.4661 4.7782 0.7389 H 0 0 0 0 0 0 0.2646 5.7995 3.1813 H 0 0 0 0 0 0 2.6933 4.6082 3.7052 H 0 0 0 0 0 0 1.0532 7.6989 -7.3453 H 0 0 0 0 0 0 2.6716 7.3662 -6.9016 H 0 0 0 0 0 0 -2.9747 4.4451 -3.6831 H 0 0 0 0 0 0 -4.2266 2.5220 -4.5144 H 0 0 0 0 0 0 0.4802 3.1972 -5.9544 H 0 0 0 0 0 0 -4.6856 0.2328 -4.7923 H 0 0 0 0 0 0 -5.2319 1.1967 -6.1867 H 0 0 0 0 0 0 -4.9406 -0.5300 -6.3570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 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 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 20 41 1 0 0 0 20 42 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 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 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02212318 > 15_R_5_17_23_16 > 52.6831 > 5.00294e-05 > 1 > 15_R_5_17_23_16 $$$$ ZINC02217275 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.0045 1.0362 -1.2525 C 0 0 0 0 0 0 -0.8585 1.8866 -0.7154 C 0 0 0 0 0 0 0.3960 1.4057 -0.6500 C 0 0 0 0 0 0 1.4604 2.2536 -0.1707 C 0 0 0 0 0 0 1.2205 3.5588 0.0914 C 0 0 0 0 0 0 -0.1019 4.1366 -0.1999 C 0 0 0 0 0 0 -0.2797 5.3515 -0.2964 O 0 0 0 0 0 0 -1.1265 3.2414 -0.3681 N 0 0 0 0 0 0 -2.5376 3.6643 -0.1821 C 0 0 0 0 0 0 -2.8106 4.7332 0.8763 C 0 0 0 0 0 0 -3.3720 5.9755 0.5093 C 0 0 0 0 0 0 -3.5963 6.9673 1.4842 C 0 0 0 0 0 0 -3.2680 6.7196 2.8311 C 0 0 0 0 0 0 -2.7167 5.4796 3.2044 C 0 0 0 0 0 0 -2.4876 4.4891 2.2299 C 0 0 0 0 0 0 -2.3325 5.1706 4.8571 Cl 0 0 0 0 0 0 2.2817 4.4590 0.7176 C 0 0 2 0 0 0 2.3802 5.3383 0.0804 H 0 0 0 0 0 0 3.6352 3.7706 0.6987 C 0 0 0 0 0 0 3.7732 2.4661 0.3718 C 0 0 0 0 0 0 2.6973 1.6849 0.0265 O 0 0 0 0 0 0 4.9593 1.7578 0.3414 N 0 0 0 0 0 0 4.7632 4.5857 1.0232 C 0 0 0 0 0 0 5.7179 5.1962 1.2650 N 0 0 0 0 0 0 1.8895 4.8702 2.1388 C 0 0 0 0 0 0 1.7787 3.8732 3.1315 C 0 0 0 0 0 0 1.3936 4.2120 4.4379 C 0 0 0 0 0 0 1.1178 5.5506 4.7639 C 0 0 0 0 0 0 1.2157 6.5699 3.7843 C 0 0 0 0 0 0 1.6001 6.2188 2.4622 C 0 0 0 0 0 0 1.7216 7.1650 1.4723 O 0 0 0 0 0 0 0.5665 7.9600 1.2366 C 0 0 0 0 0 0 0.9715 7.8997 4.0616 O 0 0 0 0 0 0 0.4266 8.2397 5.3273 C 0 0 0 0 0 0 -1.6216 0.2489 -1.9032 H 0 0 0 0 0 0 -2.5413 0.5553 -0.4340 H 0 0 0 0 0 0 -2.7103 1.6151 -1.8489 H 0 0 0 0 0 0 0.6154 0.3895 -0.9465 H 0 0 0 0 0 0 -2.9140 4.0062 -1.1468 H 0 0 0 0 0 0 -3.1609 2.8214 0.1132 H 0 0 0 0 0 0 -3.6133 6.1825 -0.5236 H 0 0 0 0 0 0 -4.0147 7.9211 1.1977 H 0 0 0 0 0 0 -3.4376 7.4794 3.5795 H 0 0 0 0 0 0 -2.0548 3.5453 2.5273 H 0 0 0 0 0 0 5.8559 2.1696 0.5693 H 0 0 0 0 0 0 4.9799 0.7800 0.0865 H 0 0 0 0 0 0 1.9861 2.8398 2.8925 H 0 0 0 0 0 0 1.3100 3.4453 5.1944 H 0 0 0 0 0 0 0.8303 5.7687 5.7802 H 0 0 0 0 0 0 0.4976 8.1858 0.1728 H 0 0 0 0 0 0 -0.3576 7.4553 1.5254 H 0 0 0 0 0 0 0.6314 8.9074 1.7712 H 0 0 0 0 0 0 1.1291 8.0257 6.1336 H 0 0 0 0 0 0 0.2157 9.3087 5.3508 H 0 0 0 0 0 0 -0.5118 7.7150 5.5129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02217275 > 17_S_5_19_25_18 > 60.7872 > 9.74189e-05 > 1 > 17_S_5_19_25_18 $$$$ ZINC02217277 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.4337 2.5307 -4.6899 C 0 0 0 0 0 0 5.8449 1.5189 -3.7134 C 0 0 0 0 0 0 6.4236 1.2862 -2.5242 C 0 0 0 0 0 0 5.8579 0.3136 -1.6244 C 0 0 0 0 0 0 4.7459 -0.3771 -1.9710 C 0 0 0 0 0 0 4.1418 -0.1905 -3.3042 C 0 0 0 0 0 0 3.1974 -0.8816 -3.6961 O 0 0 0 0 0 0 4.6814 0.7926 -4.0961 N 0 0 0 0 0 0 4.0702 1.0196 -5.4259 C 0 0 0 0 0 0 4.3402 -0.0790 -6.4515 C 0 0 0 0 0 0 5.6070 -0.7004 -6.5367 C 0 0 0 0 0 0 5.8408 -1.7085 -7.4922 C 0 0 0 0 0 0 4.8120 -2.0991 -8.3709 C 0 0 0 0 0 0 3.5500 -1.4805 -8.2950 C 0 0 0 0 0 0 3.3163 -0.4724 -7.3402 C 0 0 0 0 0 0 2.2912 -1.9549 -9.3743 Cl 0 0 0 0 0 0 4.1057 -1.3853 -1.0148 C 0 0 1 0 0 0 4.1617 -2.3496 -1.5216 H 0 0 0 0 0 0 4.9342 -1.5408 0.2488 C 0 0 0 0 0 0 6.0458 -0.8084 0.4762 C 0 0 0 0 0 0 6.4937 0.1307 -0.4182 O 0 0 0 0 0 0 6.8536 -0.8834 1.5952 N 0 0 0 0 0 0 4.4761 -2.5142 1.1882 C 0 0 0 0 0 0 4.1496 -3.3071 1.9678 N 0 0 0 0 0 0 2.6352 -1.1063 -0.6945 C 0 0 0 0 0 0 1.6666 -2.0855 -0.9944 C 0 0 0 0 0 0 0.3128 -1.8539 -0.7022 C 0 0 0 0 0 0 -0.0843 -0.6392 -0.1164 C 0 0 0 0 0 0 0.8707 0.3623 0.1906 C 0 0 0 0 0 0 2.2406 0.1122 -0.0883 C 0 0 0 0 0 0 3.2168 1.0425 0.1834 O 0 0 0 0 0 0 3.2836 1.4975 1.5275 C 0 0 0 0 0 0 0.5306 1.5844 0.7347 O 0 0 0 0 0 0 -0.8396 1.8627 0.9804 C 0 0 0 0 0 0 7.4061 2.8836 -4.3441 H 0 0 0 0 0 0 6.5901 2.0964 -5.6779 H 0 0 0 0 0 0 5.7859 3.4035 -4.7800 H 0 0 0 0 0 0 7.3125 1.8253 -2.2283 H 0 0 0 0 0 0 2.9899 1.0966 -5.2850 H 0 0 0 0 0 0 4.3267 1.9776 -5.8707 H 0 0 0 0 0 0 6.4076 -0.4101 -5.8715 H 0 0 0 0 0 0 6.8094 -2.1831 -7.5519 H 0 0 0 0 0 0 4.9881 -2.8724 -9.1040 H 0 0 0 0 0 0 2.3415 -0.0096 -7.2906 H 0 0 0 0 0 0 6.6667 -1.5010 2.3750 H 0 0 0 0 0 0 7.6565 -0.2782 1.6987 H 0 0 0 0 0 0 1.9551 -3.0178 -1.4586 H 0 0 0 0 0 0 -0.4250 -2.6072 -0.9377 H 0 0 0 0 0 0 -1.1356 -0.4993 0.0794 H 0 0 0 0 0 0 4.3202 1.7245 1.7756 H 0 0 0 0 0 0 2.7067 2.4126 1.6600 H 0 0 0 0 0 0 2.9298 0.7491 2.2389 H 0 0 0 0 0 0 -1.4248 1.8309 0.0603 H 0 0 0 0 0 0 -1.2640 1.1675 1.7059 H 0 0 0 0 0 0 -0.9327 2.8667 1.3942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02217277 > 17_R_5_19_25_18 > 62.3588 > 6.68165e-05 > 1 > 17_R_5_19_25_18 $$$$ ZINC02254096 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.7283 -2.7754 -1.1151 C 0 0 0 0 0 0 1.7062 -2.0388 -0.3967 O 0 0 0 0 0 0 1.4713 -0.6999 -0.1595 C 0 0 0 0 0 0 0.3085 -0.0145 -0.5881 C 0 0 0 0 0 0 0.1455 1.3566 -0.3163 C 0 0 0 0 0 0 1.1318 2.0699 0.3963 C 0 0 0 0 0 0 2.2921 1.3918 0.8168 C 0 0 0 0 0 0 2.4643 0.0186 0.5455 C 0 0 0 0 0 0 3.7292 -0.6909 1.0152 C 0 0 0 0 0 0 4.6482 -1.1639 -0.0338 N 0 0 0 0 0 0 5.4571 -2.2302 0.1842 C 0 0 0 0 0 0 5.6015 -2.8803 1.2199 O 0 0 0 0 0 0 6.1766 -2.4893 -1.0856 C 0 0 0 0 0 0 7.1277 -3.4712 -1.4091 C 0 0 0 0 0 0 7.6389 -3.4564 -2.7298 C 0 0 0 0 0 0 7.1986 -2.4858 -3.6697 C 0 0 0 0 0 0 6.2378 -1.5100 -3.3083 C 0 0 0 0 0 0 5.7510 -1.5542 -1.9913 C 0 0 0 0 0 0 4.7591 -0.6896 -1.3052 C 0 0 0 0 0 0 4.2108 0.2794 -1.8302 O 0 0 0 0 0 0 1.0098 3.5107 0.6780 C 0 0 0 0 0 0 -0.0317 4.2257 1.1801 C 0 0 0 0 0 0 0.0859 5.6824 1.2432 C 0 0 0 0 0 0 1.0862 6.3187 0.9123 O 0 0 0 0 0 0 -0.9786 6.3511 1.6889 N 0 0 0 0 0 0 -2.1803 5.8577 2.0583 C 0 0 0 0 0 0 -3.3059 6.9714 2.5944 S 0 0 0 0 0 0 -2.3245 4.4890 1.9578 N 0 0 0 0 0 0 -1.2766 3.6411 1.7154 C 0 0 0 0 0 0 -1.3939 2.4354 1.9417 O 0 0 0 0 0 0 -3.6148 3.9159 2.3236 C 0 0 0 0 0 0 -4.2361 2.7617 1.5453 C 0 0 0 0 0 0 -4.8339 4.1384 1.4405 C 0 0 0 0 0 0 1.0614 -3.8079 -1.2195 H 0 0 0 0 0 0 -0.2269 -2.7891 -0.5884 H 0 0 0 0 0 0 0.5840 -2.3726 -2.1185 H 0 0 0 0 0 0 -0.4765 -0.5160 -1.1318 H 0 0 0 0 0 0 -0.7471 1.8570 -0.6600 H 0 0 0 0 0 0 3.0600 1.9328 1.3500 H 0 0 0 0 0 0 4.2903 -0.0345 1.6808 H 0 0 0 0 0 0 3.4063 -1.5314 1.6331 H 0 0 0 0 0 0 7.4495 -4.2009 -0.6790 H 0 0 0 0 0 0 8.3728 -4.1924 -3.0263 H 0 0 0 0 0 0 7.6017 -2.4919 -4.6725 H 0 0 0 0 0 0 5.8898 -0.7625 -4.0078 H 0 0 0 0 0 0 1.8745 4.0645 0.3376 H 0 0 0 0 0 0 -0.8768 7.3527 1.7452 H 0 0 0 0 0 0 -3.8079 3.8889 3.3955 H 0 0 0 0 0 0 -3.7252 2.3809 0.6628 H 0 0 0 0 0 0 -4.7854 2.0154 2.1160 H 0 0 0 0 0 0 -5.7847 4.3167 1.9396 H 0 0 0 0 0 0 -4.6985 4.6703 0.5006 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 19 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 33 1 0 0 0 31 32 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 33 52 1 0 0 0 M END > ZINC02254096 > 30.4289 > 6.65951e-05 > 1 $$$$ ZINC02309943 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -2.4969 1.1382 0.0215 C 0 0 0 0 0 0 -1.2021 1.8715 -0.2967 C 0 0 0 0 0 0 -0.0636 1.2099 -0.6083 C 0 0 0 0 0 0 1.2429 1.7597 -1.0087 C 0 0 0 0 0 0 1.3621 2.6304 -2.1263 C 0 0 0 0 0 0 2.6186 3.1508 -2.5116 C 0 0 0 0 0 0 3.7409 2.7712 -1.7601 C 0 0 0 0 0 0 3.6348 1.9159 -0.6835 C 0 0 0 0 0 0 2.3982 1.3859 -0.2820 C 0 0 0 0 0 0 4.8625 1.7115 -0.1428 O 0 0 0 0 0 0 5.7551 2.4687 -0.9194 C 0 0 0 0 0 0 5.0380 3.1311 -1.9296 O 0 0 0 0 0 0 -1.2348 3.3255 -0.2413 C 0 0 0 0 0 0 -2.2850 4.0251 0.0210 N 0 0 0 0 0 0 -2.1647 5.3942 0.0427 N 0 0 0 0 0 0 -2.3283 6.0745 -1.1390 C 0 0 0 0 0 0 -2.4799 5.5594 -2.2507 O 0 0 0 0 0 0 -2.2765 7.5299 -1.0085 C 0 0 0 0 0 0 -2.0825 8.1534 0.1649 C 0 0 0 0 0 0 -2.0805 9.5663 -0.0462 C 0 0 0 0 0 0 -1.9307 10.7202 0.7538 C 0 0 0 0 0 0 -1.9864 12.0059 0.1806 C 0 0 0 0 0 0 -2.1931 12.1631 -1.2042 C 0 0 0 0 0 0 -2.3459 11.0317 -2.0295 C 0 0 0 0 0 0 -2.2899 9.7497 -1.4562 C 0 0 0 0 0 0 -2.4030 8.4765 -2.0058 N 0 0 0 0 0 0 -2.5587 8.2183 -2.9705 H 0 0 0 0 0 0 -1.7806 13.5389 1.2855 Br 0 0 0 0 0 0 -1.9237 7.3621 1.3173 N 0 0 0 0 0 0 -1.7748 7.8037 2.2128 H 0 0 0 0 0 0 -1.9604 6.0060 1.2694 C 0 0 0 0 0 0 -1.7903 5.3748 2.3108 O 0 0 0 0 0 0 -2.8394 1.3835 1.0279 H 0 0 0 0 0 0 -3.2803 1.4187 -0.6840 H 0 0 0 0 0 0 -2.3696 0.0568 -0.0334 H 0 0 0 0 0 0 -0.1006 0.1296 -0.6020 H 0 0 0 0 0 0 0.4850 2.8951 -2.6998 H 0 0 0 0 0 0 2.7172 3.8127 -3.3591 H 0 0 0 0 0 0 2.3376 0.7180 0.5646 H 0 0 0 0 0 0 6.2596 3.2009 -0.2877 H 0 0 0 0 0 0 6.4976 1.8091 -1.3702 H 0 0 0 0 0 0 -0.2817 3.8168 -0.4380 H 0 0 0 0 0 0 -1.7722 10.6192 1.8158 H 0 0 0 0 0 0 -2.2334 13.1569 -1.6276 H 0 0 0 0 0 0 -2.5042 11.1541 -3.0904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 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 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC02309943 > 23.7389 > 0.000104464 > 1 $$$$ ZINC02363647 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.5284 5.4482 -2.0631 C 0 0 0 0 0 0 -2.5861 4.4087 -2.4162 C 0 0 0 0 0 0 -2.8859 4.1180 -3.6952 C 0 0 0 0 0 0 -3.8763 3.1074 -3.9810 C 0 0 0 0 0 0 -4.3868 2.3584 -2.9767 C 0 0 0 0 0 0 -3.8713 2.5173 -1.6069 C 0 0 0 0 0 0 -4.0425 1.6594 -0.7372 O 0 0 0 0 0 0 -3.1943 3.6810 -1.3551 N 0 0 0 0 0 0 -3.1303 4.2398 0.0189 C 0 0 0 0 0 0 -4.3270 3.9770 0.9388 C 0 0 0 0 0 0 -4.1493 3.2118 2.1129 C 0 0 0 0 0 0 -5.2434 2.9303 2.9537 C 0 0 0 0 0 0 -6.5243 3.4132 2.6274 C 0 0 0 0 0 0 -6.7076 4.1852 1.4654 C 0 0 0 0 0 0 -5.6166 4.4737 0.6234 C 0 0 0 0 0 0 -5.8863 5.4361 -0.7873 Cl 0 0 0 0 0 0 -5.5273 1.3730 -3.2090 C 0 0 2 0 0 0 -5.1995 0.3988 -2.8421 H 0 0 0 0 0 0 -5.7897 1.2034 -4.6957 C 0 0 0 0 0 0 -5.1850 1.9761 -5.6257 C 0 0 0 0 0 0 -4.2933 2.9636 -5.2842 O 0 0 0 0 0 0 -5.3684 1.8946 -6.9928 N 0 0 0 0 0 0 -6.6921 0.1575 -5.0596 C 0 0 0 0 0 0 -7.4016 -0.6929 -5.3994 N 0 0 0 0 0 0 -6.7798 1.7913 -2.4407 C 0 0 0 0 0 0 -7.5761 2.8603 -2.8980 C 0 0 0 0 0 0 -8.6849 3.2896 -2.1475 C 0 0 0 0 0 0 -9.0082 2.6675 -0.9163 C 0 0 0 0 0 0 -8.2119 1.5963 -0.4505 C 0 0 0 0 0 0 -7.1101 1.1575 -1.2259 C 0 0 0 0 0 0 -8.5543 1.0410 0.7651 O 0 0 0 0 0 0 -7.6463 0.1283 1.3632 C 0 0 0 0 0 0 -10.0608 3.0611 -0.1156 O 0 0 0 0 0 0 -10.8540 4.1605 -0.5346 C 0 0 0 0 0 0 -0.9640 5.1852 -1.1682 H 0 0 0 0 0 0 -0.8037 5.5426 -2.8728 H 0 0 0 0 0 0 -1.9897 6.4256 -1.9163 H 0 0 0 0 0 0 -2.4044 4.6415 -4.5091 H 0 0 0 0 0 0 -3.0343 5.3246 -0.0117 H 0 0 0 0 0 0 -2.2226 3.8629 0.4905 H 0 0 0 0 0 0 -3.1756 2.8171 2.3639 H 0 0 0 0 0 0 -5.1025 2.3324 3.8427 H 0 0 0 0 0 0 -7.3703 3.1852 3.2595 H 0 0 0 0 0 0 -7.6937 4.5456 1.2104 H 0 0 0 0 0 0 -5.9993 1.2352 -7.4313 H 0 0 0 0 0 0 -4.8867 2.5219 -7.6225 H 0 0 0 0 0 0 -7.3300 3.3744 -3.8163 H 0 0 0 0 0 0 -9.2621 4.1158 -2.5312 H 0 0 0 0 0 0 -6.4771 0.3539 -0.8826 H 0 0 0 0 0 0 -7.5785 -0.7967 0.7895 H 0 0 0 0 0 0 -6.6509 0.5628 1.4683 H 0 0 0 0 0 0 -8.0003 -0.1280 2.3615 H 0 0 0 0 0 0 -10.2582 5.0697 -0.6253 H 0 0 0 0 0 0 -11.3508 3.9547 -1.4836 H 0 0 0 0 0 0 -11.6288 4.3473 0.2087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC02363647 > 17_S_5_19_25_18 > 56.9737 > 8.50433e-05 > 1 > 17_S_5_19_25_18 $$$$ ZINC02382648 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7402 -1.2305 -3.0854 C 0 0 0 0 0 0 4.8880 -1.0441 -1.6857 O 0 0 0 0 0 0 4.0261 -0.1814 -1.0416 C 0 0 0 0 0 0 3.0601 0.6072 -1.7143 C 0 0 0 0 0 0 2.2025 1.4711 -1.0019 C 0 0 0 0 0 0 2.3102 1.5443 0.4045 C 0 0 0 0 0 0 3.2701 0.7682 1.0778 C 0 0 0 0 0 0 4.1357 -0.0970 0.3650 C 0 0 0 0 0 0 5.0965 -0.8828 0.9681 O 0 0 0 0 0 0 5.2309 -0.8280 2.3801 C 0 0 0 0 0 0 1.1654 2.6717 1.4318 Br 0 0 0 0 0 0 1.1818 2.3023 -1.7706 C 0 0 0 0 0 0 -0.1403 1.5485 -1.9196 C 0 0 0 0 0 0 -0.4553 1.0875 -3.0150 O 0 0 0 0 0 0 -0.8953 1.4360 -0.8164 N 0 0 0 0 0 0 -2.0884 0.7947 -0.7655 N 0 0 0 0 0 0 -2.6704 0.7393 0.3795 C 0 0 0 0 0 0 -3.9653 0.0728 0.5603 C 0 0 0 0 0 0 -4.5919 0.0031 1.7819 C 0 0 0 0 0 0 -5.7702 -0.6744 1.6307 O 0 0 0 0 0 0 -5.8186 -0.9962 0.3070 C 0 0 0 0 0 0 -4.7615 -0.5711 -0.3779 N 0 0 0 0 0 0 -6.9845 -1.7371 -0.1580 C 0 0 0 0 0 0 -8.0990 -2.2044 0.4840 C 0 0 0 0 0 0 -8.8913 -2.8564 -0.5028 C 0 0 0 0 0 0 -8.2009 -2.7386 -1.6759 C 0 0 0 0 0 0 -7.0373 -2.0593 -1.4826 O 0 0 0 0 0 0 -4.3023 0.4413 3.0377 O 0 0 0 0 0 0 5.4605 -1.9741 -3.4261 H 0 0 0 0 0 0 3.7442 -1.5977 -3.3371 H 0 0 0 0 0 0 4.9362 -0.3079 -3.6332 H 0 0 0 0 0 0 2.9540 0.5601 -2.7875 H 0 0 0 0 0 0 3.3203 0.8549 2.1513 H 0 0 0 0 0 0 5.4992 0.1742 2.7169 H 0 0 0 0 0 0 4.3157 -1.1469 2.8807 H 0 0 0 0 0 0 6.0279 -1.5035 2.6906 H 0 0 0 0 0 0 1.5703 2.5300 -2.7640 H 0 0 0 0 0 0 1.0110 3.2653 -1.2904 H 0 0 0 0 0 0 -0.5620 1.8310 0.0521 H 0 0 0 0 0 0 -2.2105 1.1916 1.2601 H 0 0 0 0 0 0 -8.3112 -2.0874 1.5363 H 0 0 0 0 0 0 -9.8443 -3.3490 -0.3730 H 0 0 0 0 0 0 -8.3807 -3.0621 -2.6918 H 0 0 0 0 0 0 -5.0141 0.1784 3.6020 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 18 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 19 28 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC02382648 > 28.8934 > 9.53649e-05 > 1 $$$$ ZINC02396367 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.9841 2.2654 -1.4945 C 0 0 0 0 0 0 -0.8226 1.0959 -0.7239 C 0 0 0 0 0 0 0.4007 0.8397 -0.0735 C 0 0 0 0 0 0 1.4581 1.7622 -0.2008 C 0 0 0 0 0 0 1.3060 2.9297 -0.9664 C 0 0 0 0 0 0 0.0789 3.1835 -1.6171 C 0 0 0 0 0 0 2.4707 3.8745 -1.0641 C 0 0 0 0 0 0 2.3532 4.9155 -1.7218 O 0 0 0 0 0 0 3.6105 3.5302 -0.3820 N 0 0 0 0 0 0 3.7461 2.3818 0.3552 C 0 0 0 0 0 0 4.7805 2.0941 0.9588 O 0 0 0 0 0 0 2.6952 1.5458 0.4323 N 0 0 0 0 0 0 2.8210 0.7086 0.9814 H 0 0 0 0 0 0 4.7424 4.3100 -0.4988 N 0 0 0 0 0 0 4.7810 5.4708 0.0622 C 0 0 0 0 0 0 5.9836 6.3122 0.0256 C 0 0 0 0 0 0 5.8094 7.7092 -0.1820 C 0 0 0 0 0 0 6.9871 8.5081 -0.2066 C 0 0 0 0 0 0 8.2758 7.9912 -0.0340 C 0 0 0 0 0 0 8.4263 6.6122 0.1710 C 0 0 0 0 0 0 7.2909 5.7686 0.2020 C 0 0 0 0 0 0 7.4905 4.4320 0.4277 O 0 0 0 0 0 0 10.1791 5.9059 0.4101 Br 0 0 0 0 0 0 6.6579 9.8305 -0.4258 O 0 0 0 0 0 0 5.3025 9.8629 -0.5618 C 0 0 0 0 0 0 4.7209 8.6337 -0.4070 C 0 0 0 0 0 0 3.2330 8.4383 -0.5146 C 0 0 0 0 0 0 2.4763 9.7868 -0.4418 C 0 0 0 0 0 0 3.1550 10.9164 -1.2537 C 0 0 0 0 0 0 4.6204 11.1577 -0.8329 C 0 0 0 0 0 0 -1.9235 2.4584 -1.9933 H 0 0 0 0 0 0 -1.6390 0.3938 -0.6326 H 0 0 0 0 0 0 0.5163 -0.0594 0.5147 H 0 0 0 0 0 0 -0.0466 4.0790 -2.2101 H 0 0 0 0 0 0 3.9024 5.8559 0.5795 H 0 0 0 0 0 0 9.1368 8.6395 -0.0608 H 0 0 0 0 0 0 6.7098 3.8963 0.3528 H 0 0 0 0 0 0 2.9998 7.9418 -1.4581 H 0 0 0 0 0 0 2.8603 7.7858 0.2738 H 0 0 0 0 0 0 1.4429 9.6505 -0.7631 H 0 0 0 0 0 0 2.4275 10.1038 0.6010 H 0 0 0 0 0 0 3.1406 10.6257 -2.3050 H 0 0 0 0 0 0 2.5852 11.8434 -1.1857 H 0 0 0 0 0 0 4.6464 11.7656 0.0719 H 0 0 0 0 0 0 5.1521 11.7180 -1.6026 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 33 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 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 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC02396367 > 23.8294 > 0.000136096 > 1 $$$$ ZINC02422810 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.4795 3.9752 3.5650 C 0 0 0 0 0 0 -7.0826 3.7869 2.2156 O 0 0 0 0 0 0 -5.9060 3.1120 1.9626 C 0 0 0 0 0 0 -5.0719 2.5830 2.9792 C 0 0 0 0 0 0 -3.8843 1.9047 2.6512 C 0 0 0 0 0 0 -3.5130 1.7434 1.3034 C 0 0 0 0 0 0 -4.3361 2.2681 0.2868 C 0 0 0 0 0 0 -5.5348 2.9542 0.6069 C 0 0 0 0 0 0 -6.3830 3.4907 -0.3402 O 0 0 0 0 0 0 -6.0289 3.3793 -1.7098 C 0 0 0 0 0 0 -2.2311 1.0157 0.9473 C 0 0 0 0 0 0 -1.0418 1.9773 0.8151 C 0 0 0 0 0 0 0.1785 1.2579 0.4720 N 0 0 0 0 0 0 1.3620 1.8523 0.2786 C 0 0 0 0 0 0 1.5024 3.0698 0.3776 O 0 0 0 0 0 0 2.4611 0.9482 -0.0566 C 0 0 0 0 0 0 2.3512 -0.3908 -0.1565 C 0 0 0 0 0 0 3.5547 -1.2472 -0.4989 C 0 0 0 0 0 0 4.8736 -0.4890 -0.7166 C 0 0 0 0 0 0 5.8738 -1.1412 -1.0111 O 0 0 0 0 0 0 4.8726 0.8660 -0.5806 N 0 0 0 0 0 0 3.6823 1.5633 -0.2692 N 0 0 0 0 0 0 6.0260 1.6819 -0.7677 C 0 0 0 0 0 0 7.2534 1.3733 -0.1350 C 0 0 0 0 0 0 8.3736 2.2102 -0.3055 C 0 0 0 0 0 0 8.2752 3.3663 -1.1015 C 0 0 0 0 0 0 7.0559 3.6871 -1.7266 C 0 0 0 0 0 0 5.9343 2.8514 -1.5580 C 0 0 0 0 0 0 9.7871 4.4972 -1.3295 Br 0 0 0 0 0 0 -7.6444 3.0220 4.0689 H 0 0 0 0 0 0 -6.7427 4.5574 4.1199 H 0 0 0 0 0 0 -8.4195 4.5264 3.5883 H 0 0 0 0 0 0 -5.3219 2.6857 4.0234 H 0 0 0 0 0 0 -3.2613 1.5115 3.4417 H 0 0 0 0 0 0 -4.0286 2.1350 -0.7385 H 0 0 0 0 0 0 -5.9717 2.3361 -2.0232 H 0 0 0 0 0 0 -6.7929 3.8638 -2.3177 H 0 0 0 0 0 0 -5.0796 3.8745 -1.9181 H 0 0 0 0 0 0 -2.3830 0.4714 0.0140 H 0 0 0 0 0 0 -2.0267 0.2650 1.7121 H 0 0 0 0 0 0 -0.8903 2.5190 1.7509 H 0 0 0 0 0 0 -1.2476 2.7264 0.0479 H 0 0 0 0 0 0 0.1323 0.2579 0.3743 H 0 0 0 0 0 0 1.4246 -0.9201 0.0021 H 0 0 0 0 0 0 3.7079 -1.9714 0.3009 H 0 0 0 0 0 0 3.3352 -1.8133 -1.4039 H 0 0 0 0 0 0 3.7316 2.5624 -0.1045 H 0 0 0 0 0 0 7.3425 0.4894 0.4804 H 0 0 0 0 0 0 9.3100 1.9657 0.1738 H 0 0 0 0 0 0 6.9846 4.5749 -2.3375 H 0 0 0 0 0 0 5.0079 3.1061 -2.0523 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02422810 > 14.0665 > 6.45962e-05 > 1 $$$$ ZINC02467787 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -5.5111 0.6096 6.1488 C 0 0 0 0 0 0 -5.1874 1.6338 7.0563 C 0 0 0 0 0 0 -3.9813 2.3467 6.9184 C 0 0 0 0 0 0 -3.0814 2.0404 5.8660 C 0 0 0 0 0 0 -3.4090 1.0083 4.9657 C 0 0 0 0 0 0 -4.6218 0.2966 5.1045 C 0 0 0 0 0 0 -2.4481 0.6850 3.8617 C 0 0 0 0 0 0 -2.7526 -0.1813 3.0354 O 0 0 0 0 0 0 -1.2583 1.3443 3.8672 N 0 0 0 0 0 0 -0.9203 2.3215 4.7588 C 0 0 0 0 0 0 0.2120 2.8206 4.7665 O 0 0 0 0 0 0 -1.8434 2.7317 5.6742 N 0 0 0 0 0 0 -1.5662 3.9692 6.4356 C 0 0 0 0 0 0 -0.9418 3.6665 7.7984 C 0 0 0 0 0 0 -1.5742 3.9151 8.8212 O 0 0 0 0 0 0 0.2901 3.1304 7.7569 N 0 0 0 0 0 0 1.1462 2.7142 8.8115 C 0 0 0 0 0 0 2.4736 2.3835 8.4628 C 0 0 0 0 0 0 3.3851 1.9508 9.4454 C 0 0 0 0 0 0 2.9755 1.8398 10.7864 C 0 0 0 0 0 0 1.6532 2.1594 11.1438 C 0 0 0 0 0 0 0.7393 2.5925 10.1633 C 0 0 0 0 0 0 4.2069 1.2541 12.1121 Br 0 0 0 0 0 0 -0.2869 1.0303 2.7947 C 0 0 0 0 0 0 -0.3244 2.1028 1.6905 C 0 0 1 0 0 0 0.0266 3.0619 2.0744 H 0 0 0 0 0 0 0.4891 1.7420 0.4448 C 0 0 0 0 0 0 -0.3459 2.3329 -0.6703 C 0 0 0 0 0 0 -1.7559 2.0769 -0.1561 C 0 0 0 0 0 0 -1.6649 2.2984 1.2453 O 0 0 0 0 0 0 -6.4377 0.0632 6.2545 H 0 0 0 0 0 0 -5.8643 1.8739 7.8638 H 0 0 0 0 0 0 -3.7716 3.1161 7.6463 H 0 0 0 0 0 0 -4.8718 -0.4925 4.4084 H 0 0 0 0 0 0 -0.9144 4.6587 5.8954 H 0 0 0 0 0 0 -2.4824 4.5431 6.5747 H 0 0 0 0 0 0 0.6632 3.0355 6.8202 H 0 0 0 0 0 0 2.8073 2.4619 7.4380 H 0 0 0 0 0 0 4.4003 1.7028 9.1734 H 0 0 0 0 0 0 1.3385 2.0702 12.1730 H 0 0 0 0 0 0 -0.2682 2.8188 10.4772 H 0 0 0 0 0 0 -0.4681 0.0484 2.3546 H 0 0 0 0 0 0 0.7236 0.9532 3.1997 H 0 0 0 0 0 0 0.5497 0.6601 0.3192 H 0 0 0 0 0 0 1.5054 2.1360 0.4743 H 0 0 0 0 0 0 -0.1655 3.4056 -0.7528 H 0 0 0 0 0 0 -0.1563 1.8745 -1.6412 H 0 0 0 0 0 0 -2.5010 2.7247 -0.6186 H 0 0 0 0 0 0 -2.0472 1.0401 -0.3318 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 33 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 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 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 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02467787 > 25_R_30_24_27_26 > -14.8042 > 0.000134722 > 1 > 25_R_30_24_27_26 $$$$ ZINC02507753 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.7239 -0.8175 -0.6836 C 0 0 0 0 0 0 0.4639 -0.2487 -0.9484 C 0 0 0 0 0 0 0.3240 1.1513 -1.0190 C 0 0 0 0 0 0 1.4385 1.9941 -0.8151 C 0 0 0 0 0 0 2.7056 1.4138 -0.5662 C 0 0 0 0 0 0 2.8450 0.0133 -0.4966 C 0 0 0 0 0 0 1.2688 3.4829 -0.9073 C 0 0 0 0 0 0 0.4645 3.9797 -1.6968 O 0 0 0 0 0 0 2.0304 4.1962 -0.0589 N 0 0 0 0 0 0 1.9702 5.5822 0.1222 C 0 0 0 0 0 0 3.1247 6.2938 0.1043 C 0 0 0 0 0 0 3.3524 7.7298 0.3614 C 0 0 0 0 0 0 4.2406 8.4347 -0.4788 C 0 0 0 0 0 0 4.4698 9.8111 -0.2848 C 0 0 0 0 0 0 3.8137 10.4954 0.7546 C 0 0 0 0 0 0 2.9306 9.8015 1.6016 C 0 0 0 0 0 0 2.7023 8.4253 1.4076 C 0 0 0 0 0 0 4.1202 12.3538 1.0136 Br 0 0 0 0 0 0 0.6546 6.1789 0.3481 C 0 0 0 0 0 0 -0.1731 5.7515 1.1483 O 0 0 0 0 0 0 0.4107 7.2183 -0.4586 N 0 0 0 0 0 0 -0.8611 7.9274 -0.5241 C 0 0 2 0 0 0 -1.2240 8.1140 0.4897 H 0 0 0 0 0 0 -1.9353 7.1166 -1.2793 C 0 0 0 0 0 0 -3.0926 8.0537 -1.6511 C 0 0 0 0 0 0 -2.3940 9.7277 -1.7559 S 0 0 0 0 0 0 -3.0122 10.5555 -0.7140 O 0 0 0 0 0 0 -2.3503 10.1540 -3.1592 O 0 0 0 0 0 0 -0.7153 9.2812 -1.2284 C 0 0 0 0 0 0 1.8311 -1.8916 -0.6323 H 0 0 0 0 0 0 -0.3961 -0.8851 -1.1010 H 0 0 0 0 0 0 -0.6453 1.5831 -1.2285 H 0 0 0 0 0 0 3.5832 2.0308 -0.4411 H 0 0 0 0 0 0 3.8136 -0.4266 -0.3064 H 0 0 0 0 0 0 2.6604 3.6811 0.5322 H 0 0 0 0 0 0 4.0351 5.7453 -0.0923 H 0 0 0 0 0 0 4.7492 7.9242 -1.2843 H 0 0 0 0 0 0 5.1487 10.3462 -0.9327 H 0 0 0 0 0 0 2.4318 10.3273 2.4028 H 0 0 0 0 0 0 2.0291 7.9092 2.0774 H 0 0 0 0 0 0 1.1461 7.4701 -1.0997 H 0 0 0 0 0 0 -1.5023 6.7134 -2.1963 H 0 0 0 0 0 0 -2.2832 6.2626 -0.6961 H 0 0 0 0 0 0 -3.8567 8.0794 -0.8754 H 0 0 0 0 0 0 -3.5641 7.8049 -2.6006 H 0 0 0 0 0 0 -0.3307 10.0740 -0.5879 H 0 0 0 0 0 0 -0.1167 9.2280 -2.1358 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 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02507753 > 22_R_21_29_24_23 > -50.4499 > 6.45752e-05 > 1 > 22_R_21_29_24_23 $$$$ ZINC02520585 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -8.1721 8.4219 5.8186 C 0 0 0 0 0 0 -7.4308 8.6229 4.5968 C 0 0 0 0 0 0 -6.9242 7.5526 3.9634 C 0 0 0 0 0 0 -7.0909 6.2317 4.4505 N 0 0 0 0 0 0 -7.8231 6.0040 5.6609 C 0 0 0 0 0 0 -8.3561 7.1848 6.3196 C 0 0 0 0 0 0 -7.9904 4.8039 6.1220 N 0 0 0 0 0 0 -7.4510 3.7164 5.4502 C 0 0 0 0 0 0 -6.7510 3.8543 4.3025 C 0 0 0 0 0 0 -6.5461 5.1942 3.7370 C 0 0 0 0 0 0 -5.9254 5.3645 2.6810 O 0 0 0 0 0 0 -6.2473 2.7049 3.5642 C 0 0 0 0 0 0 -7.0416 1.8000 2.9546 C 0 0 0 0 0 0 -6.5587 0.5991 2.2969 C 0 0 0 0 0 0 -5.3657 0.2984 2.2296 O 0 0 0 0 0 0 -7.5676 -0.1574 1.7891 N 0 0 0 0 0 0 -8.8349 0.3356 1.9508 C 0 0 0 0 0 0 -10.3143 -0.2743 1.4669 S 0 0 0 0 0 0 -8.7800 1.8420 2.8040 S 0 0 0 0 0 0 -7.2351 -1.4422 1.0985 C 0 0 0 0 0 0 -7.5262 -1.4678 -0.4169 C 0 0 0 0 0 0 -7.8637 -2.9279 -0.7227 C 0 0 0 0 0 0 -8.5546 -3.4432 0.5401 C 0 0 0 0 0 0 -7.8658 -2.7198 1.7037 C 0 0 0 0 0 0 -7.6723 2.5065 6.0841 N 0 0 0 0 0 0 -8.9310 2.0464 6.6383 C 0 0 0 0 0 0 -9.2452 0.6748 6.1288 C 0 0 0 0 0 0 -10.4079 -0.0242 5.9622 C 0 0 0 0 0 0 -10.0457 -1.2880 5.4174 C 0 0 0 0 0 0 -8.6856 -1.2734 5.2973 C 0 0 0 0 0 0 -8.1824 -0.0804 5.7144 O 0 0 0 0 0 0 -8.5836 9.2752 6.3384 H 0 0 0 0 0 0 -7.2842 9.6176 4.1982 H 0 0 0 0 0 0 -6.3602 7.6548 3.0456 H 0 0 0 0 0 0 -8.9172 7.0912 7.2372 H 0 0 0 0 0 0 -5.1770 2.5506 3.5523 H 0 0 0 0 0 0 -6.1629 -1.6364 1.1611 H 0 0 0 0 0 0 -6.6779 -1.1133 -1.0044 H 0 0 0 0 0 0 -8.3762 -0.8423 -0.6859 H 0 0 0 0 0 0 -6.9433 -3.4892 -0.8906 H 0 0 0 0 0 0 -8.4839 -3.0367 -1.6133 H 0 0 0 0 0 0 -9.6115 -3.1750 0.5105 H 0 0 0 0 0 0 -8.4998 -4.5285 0.6320 H 0 0 0 0 0 0 -8.5638 -2.5288 2.5185 H 0 0 0 0 0 0 -7.0796 -3.3543 2.1163 H 0 0 0 0 0 0 -7.1337 1.7214 5.7402 H 0 0 0 0 0 0 -8.8609 2.0380 7.7262 H 0 0 0 0 0 0 -9.7329 2.7362 6.3720 H 0 0 0 0 0 0 -11.4002 0.3323 6.1987 H 0 0 0 0 0 0 -10.6990 -2.1063 5.1490 H 0 0 0 0 0 0 -7.9547 -1.9893 4.9479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 36 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 24 1 0 0 0 20 21 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 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02520585 > 55.5004 > 8.85562e-05 > 1 $$$$ ZINC02542987 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 10.5500 1.1715 -1.1515 C 0 0 0 0 0 0 10.4030 -0.1917 -0.7815 O 0 0 0 0 0 0 9.1664 -0.6157 -0.3392 C 0 0 0 0 0 0 8.0253 0.2160 -0.2173 C 0 0 0 0 0 0 6.7969 -0.3075 0.2458 C 0 0 0 0 0 0 6.7129 -1.6768 0.5891 C 0 0 0 0 0 0 7.8416 -2.5087 0.4712 C 0 0 0 0 0 0 9.0571 -1.9753 0.0097 C 0 0 0 0 0 0 10.1558 -2.7682 -0.1089 O 0 0 0 0 0 0 5.6331 0.5867 0.3598 C 0 0 0 0 0 0 4.4879 0.1698 0.7678 N 0 0 0 0 0 0 3.4810 1.0735 0.8382 N 0 0 0 0 0 0 2.2284 0.7674 1.2066 C 0 0 0 0 0 0 1.8635 -0.3687 1.5157 O 0 0 0 0 0 0 1.2208 1.9145 1.2434 C 0 0 0 0 0 0 -0.0970 1.3898 0.9171 N 0 0 0 0 0 0 -0.8657 1.8101 -0.0899 C 0 0 0 0 0 0 -0.5919 2.7940 -0.7733 O 0 0 0 0 0 0 -2.0856 0.9724 -0.3420 C 0 0 0 0 0 0 -1.9422 -0.4323 -0.4417 C 0 0 0 0 0 0 -3.0560 -1.2536 -0.7003 C 0 0 0 0 0 0 -4.3279 -0.6772 -0.8656 C 0 0 0 0 0 0 -4.4821 0.7182 -0.7702 C 0 0 0 0 0 0 -3.3728 1.5488 -0.5102 C 0 0 0 0 0 0 -3.7407 3.6078 -0.3391 I 0 0 0 0 0 0 9.8897 1.4336 -1.9793 H 0 0 0 0 0 0 10.3565 1.8366 -0.3088 H 0 0 0 0 0 0 11.5745 1.3468 -1.4801 H 0 0 0 0 0 0 8.0761 1.2620 -0.4764 H 0 0 0 0 0 0 5.7835 -2.0995 0.9450 H 0 0 0 0 0 0 7.7753 -3.5544 0.7341 H 0 0 0 0 0 0 10.8754 -2.2436 -0.4331 H 0 0 0 0 0 0 5.7683 1.6336 0.0830 H 0 0 0 0 0 0 3.7104 2.0198 0.5761 H 0 0 0 0 0 0 1.5270 2.7102 0.5618 H 0 0 0 0 0 0 1.1978 2.3366 2.2479 H 0 0 0 0 0 0 -0.3465 0.5252 1.3760 H 0 0 0 0 0 0 -0.9674 -0.8884 -0.3337 H 0 0 0 0 0 0 -2.9326 -2.3246 -0.7777 H 0 0 0 0 0 0 -5.1852 -1.3037 -1.0659 H 0 0 0 0 0 0 -5.4606 1.1591 -0.8928 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 10 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 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 16 1 0 0 0 15 35 1 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 19 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 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 M END > ZINC02542987 > -15.7216 > 6.48757e-05 > 1 $$$$ ZINC02624551 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -9.2593 3.0678 -0.5899 C 0 0 0 0 0 0 -9.2822 1.5985 -0.1254 C 0 0 1 0 0 0 -8.0424 0.8375 -0.6045 C 0 0 0 0 0 0 -7.7653 0.6195 -1.7852 O 0 0 0 0 0 0 -7.3375 0.4509 0.4590 N 0 0 0 0 0 0 -7.9452 0.7985 1.5974 C 0 0 0 0 0 0 -7.5858 0.5086 2.7344 O 0 0 0 0 0 0 -9.0260 1.5224 1.3020 N 0 0 0 0 0 0 -6.1400 -0.3872 0.3910 C 0 0 0 0 0 0 -4.8713 0.4715 0.3694 C 0 0 0 0 0 0 -4.9562 1.6989 0.4053 O 0 0 0 0 0 0 -3.7149 -0.2081 0.2910 N 0 0 0 0 0 0 -2.3832 0.2906 0.2626 C 0 0 0 0 0 0 -1.3851 -0.5613 -0.2564 C 0 0 0 0 0 0 -0.0418 -0.1429 -0.3038 C 0 0 0 0 0 0 0.3233 1.1286 0.1739 C 0 0 0 0 0 0 -0.6654 1.9792 0.7321 C 0 0 0 0 0 0 -2.0100 1.5614 0.7652 C 0 0 0 0 0 0 -0.3383 3.2157 1.2416 O 0 0 0 0 0 0 1.0507 3.4043 1.4861 C 0 0 0 0 0 0 1.8559 2.9103 0.2743 C 0 0 0 0 0 0 1.6422 1.5139 0.0997 O 0 0 0 0 0 0 -10.5709 0.8737 -0.5530 C 0 0 0 0 0 0 -10.9230 0.8068 -1.9225 C 0 0 0 0 0 0 -12.1026 0.1575 -2.3349 C 0 0 0 0 0 0 -12.9517 -0.4321 -1.3807 C 0 0 0 0 0 0 -12.6184 -0.3714 -0.0160 C 0 0 0 0 0 0 -11.4387 0.2769 0.3960 C 0 0 0 0 0 0 -13.7628 -1.1663 1.2782 Br 0 0 0 0 0 0 -9.3207 3.1471 -1.6756 H 0 0 0 0 0 0 -10.0952 3.6277 -0.1705 H 0 0 0 0 0 0 -8.3380 3.5685 -0.2871 H 0 0 0 0 0 0 -9.6353 1.9100 2.0029 H 0 0 0 0 0 0 -6.1646 -1.0145 -0.5016 H 0 0 0 0 0 0 -6.1002 -1.0626 1.2473 H 0 0 0 0 0 0 -3.8076 -1.2054 0.1887 H 0 0 0 0 0 0 -1.6391 -1.5403 -0.6354 H 0 0 0 0 0 0 0.7140 -0.7948 -0.7158 H 0 0 0 0 0 0 -2.7373 2.2312 1.1984 H 0 0 0 0 0 0 1.2375 4.4638 1.6609 H 0 0 0 0 0 0 1.3437 2.8701 2.3911 H 0 0 0 0 0 0 1.5639 3.4463 -0.6300 H 0 0 0 0 0 0 2.9204 3.0885 0.4267 H 0 0 0 0 0 0 -10.2793 1.2468 -2.6722 H 0 0 0 0 0 0 -12.3546 0.1104 -3.3846 H 0 0 0 0 0 0 -13.8574 -0.9315 -1.6919 H 0 0 0 0 0 0 -11.2216 0.3003 1.4529 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 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 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 M END > ZINC02624551 > 2_R_8_3_23_1 > -25.3478 > 8.39296e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC02624667 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8285 -2.2679 1.6358 C 0 0 0 0 0 0 1.0452 -1.9050 0.1537 C 0 0 1 0 0 0 2.2733 -2.6137 -0.4253 C 0 0 0 0 0 0 3.4326 -2.4263 -0.0518 O 0 0 0 0 0 0 1.8760 -3.4418 -1.3915 N 0 0 0 0 0 0 0.5562 -3.3632 -1.5869 C 0 0 0 0 0 0 -0.0878 -3.9374 -2.4595 O 0 0 0 0 0 0 0.0356 -2.5465 -0.6698 N 0 0 0 0 0 0 2.7857 -4.2144 -2.2381 C 0 0 0 0 0 0 2.9885 -5.6261 -1.6781 C 0 0 0 0 0 0 2.4354 -5.9594 -0.6302 O 0 0 0 0 0 0 3.8033 -6.4195 -2.3935 N 0 0 0 0 0 0 4.1838 -7.7692 -2.1497 C 0 0 0 0 0 0 5.3569 -8.2342 -2.7777 C 0 0 0 0 0 0 5.7995 -9.5601 -2.6100 C 0 0 0 0 0 0 5.0403 -10.4411 -1.8007 C 0 0 0 0 0 0 3.8497 -9.9991 -1.1716 C 0 0 0 0 0 0 3.4316 -8.6667 -1.3561 C 0 0 0 0 0 0 3.0493 -10.7947 -0.3795 O 0 0 0 0 0 0 3.4482 -12.1371 -0.1460 C 0 0 0 0 0 0 6.9628 -9.9093 -3.2624 O 0 0 0 0 0 0 7.4531 -11.2328 -3.1047 C 0 0 0 0 0 0 1.1342 -0.3841 -0.0652 C 0 0 0 0 0 0 2.1151 0.3724 0.6203 C 0 0 0 0 0 0 2.2077 1.7663 0.4426 C 0 0 0 0 0 0 1.3155 2.4263 -0.4219 C 0 0 0 0 0 0 0.3330 1.6901 -1.1074 C 0 0 0 0 0 0 0.2411 0.2966 -0.9305 C 0 0 0 0 0 0 -0.8761 2.5774 -2.2768 Br 0 0 0 0 0 0 -0.0964 -1.8354 2.0172 H 0 0 0 0 0 0 0.7745 -3.3485 1.7789 H 0 0 0 0 0 0 1.6447 -1.9059 2.2616 H 0 0 0 0 0 0 -0.9485 -2.3455 -0.6093 H 0 0 0 0 0 0 2.3913 -4.2849 -3.2532 H 0 0 0 0 0 0 3.7535 -3.7156 -2.3122 H 0 0 0 0 0 0 4.2450 -5.9813 -3.1852 H 0 0 0 0 0 0 5.9438 -7.5715 -3.3964 H 0 0 0 0 0 0 5.3678 -11.4582 -1.6663 H 0 0 0 0 0 0 2.5143 -8.3566 -0.8783 H 0 0 0 0 0 0 3.4881 -12.7083 -1.0744 H 0 0 0 0 0 0 4.4177 -12.1842 0.3518 H 0 0 0 0 0 0 2.7201 -12.6195 0.5059 H 0 0 0 0 0 0 8.3772 -11.3436 -3.6718 H 0 0 0 0 0 0 7.6795 -11.4525 -2.0604 H 0 0 0 0 0 0 6.7434 -11.9688 -3.4848 H 0 0 0 0 0 0 2.8155 -0.1176 1.2830 H 0 0 0 0 0 0 2.9656 2.3287 0.9689 H 0 0 0 0 0 0 1.3826 3.4952 -0.5619 H 0 0 0 0 0 0 -0.5277 -0.2291 -1.4758 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 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 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02624667 > 2_R_8_3_23_1 > -22.4418 > 8.4769e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC02624668 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7604 3.7909 8.9599 C 0 0 0 0 0 0 -2.2817 4.0172 8.8576 C 0 0 2 0 0 0 -2.9486 2.9645 7.9679 C 0 0 0 0 0 0 -2.9902 1.7591 8.2190 O 0 0 0 0 0 0 -3.4760 3.5715 6.9045 N 0 0 0 0 0 0 -3.3060 4.8956 6.9673 C 0 0 0 0 0 0 -3.7568 5.7277 6.1859 O 0 0 0 0 0 0 -2.5585 5.1811 8.0346 N 0 0 0 0 0 0 -4.2795 2.8943 5.8862 C 0 0 0 0 0 0 -3.4087 2.4565 4.7039 C 0 0 0 0 0 0 -2.2039 2.7086 4.6987 O 0 0 0 0 0 0 -4.0567 1.8200 3.7140 N 0 0 0 0 0 0 -3.5399 1.2859 2.5000 C 0 0 0 0 0 0 -2.1824 0.9364 2.3099 C 0 0 0 0 0 0 -1.7366 0.3903 1.0904 C 0 0 0 0 0 0 -2.6711 0.1847 0.0450 C 0 0 0 0 0 0 -4.0371 0.5168 0.2216 C 0 0 0 0 0 0 -4.4546 1.0598 1.4516 C 0 0 0 0 0 0 -5.0112 0.3434 -0.7384 O 0 0 0 0 0 0 -4.6285 -0.1860 -1.9995 C 0 0 0 0 0 0 -0.3951 0.0840 1.0033 O 0 0 0 0 0 0 0.1009 -0.4448 -0.2173 C 0 0 0 0 0 0 -2.9569 4.0736 10.2396 C 0 0 0 0 0 0 -3.7126 5.1990 10.6562 C 0 0 0 0 0 0 -4.3119 5.2299 11.9307 C 0 0 0 0 0 0 -4.1630 4.1401 12.8081 C 0 0 0 0 0 0 -3.4147 3.0184 12.4098 C 0 0 0 0 0 0 -2.8163 2.9874 11.1366 C 0 0 0 0 0 0 -3.2108 1.5435 13.5930 Br 0 0 0 0 0 0 -0.2787 4.5919 9.5205 H 0 0 0 0 0 0 -0.5258 2.8508 9.4599 H 0 0 0 0 0 0 -0.2956 3.7490 7.9734 H 0 0 0 0 0 0 -2.2853 6.1178 8.2797 H 0 0 0 0 0 0 -5.0694 3.5547 5.5245 H 0 0 0 0 0 0 -4.7733 2.0187 6.3109 H 0 0 0 0 0 0 -5.0554 1.7547 3.8251 H 0 0 0 0 0 0 -1.4549 1.0711 3.0964 H 0 0 0 0 0 0 -2.3400 -0.2328 -0.8909 H 0 0 0 0 0 0 -5.4981 1.3095 1.5748 H 0 0 0 0 0 0 -3.9019 0.4570 -2.4981 H 0 0 0 0 0 0 -5.5057 -0.2515 -2.6430 H 0 0 0 0 0 0 -4.2165 -1.1912 -1.9015 H 0 0 0 0 0 0 1.1731 -0.6172 -0.1242 H 0 0 0 0 0 0 -0.3666 -1.4008 -0.4566 H 0 0 0 0 0 0 -0.0500 0.2507 -1.0439 H 0 0 0 0 0 0 -3.8492 6.0545 10.0112 H 0 0 0 0 0 0 -4.8871 6.0918 12.2371 H 0 0 0 0 0 0 -4.6210 4.1605 13.7861 H 0 0 0 0 0 0 -2.2536 2.1104 10.8501 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 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 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC02624668 > 2_S_8_3_23_1 > -22.2692 > 6.82166e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC02631024 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 12.7469 -5.9302 8.2398 C 0 0 0 0 0 0 13.2967 -6.2846 9.4877 C 0 0 0 0 0 0 12.5987 -6.0004 10.6754 C 0 0 0 0 0 0 11.3480 -5.3604 10.6160 C 0 0 0 0 0 0 10.7975 -5.0057 9.3692 C 0 0 0 0 0 0 11.4860 -5.2844 8.1706 C 0 0 0 0 0 0 10.8727 -4.9023 6.9985 O 0 0 0 0 0 0 11.5456 -5.1710 5.7700 C 0 0 0 0 0 0 10.6809 -4.6645 4.6592 C 0 0 0 0 0 0 9.4998 -4.0721 4.8802 N 0 0 0 0 0 0 9.0620 -3.8983 5.7696 H 0 0 0 0 0 0 9.0642 -3.7773 3.6531 C 0 0 0 0 0 0 9.9173 -4.1606 2.6995 N 0 0 0 0 0 0 10.9831 -4.7450 3.3619 N 0 0 0 0 0 0 7.5215 -2.9744 3.4034 S 0 0 0 0 0 0 7.5994 -2.7781 1.5875 C 0 0 0 0 0 0 6.3923 -2.0764 0.9640 C 0 0 0 0 0 0 6.4434 -1.7436 -0.2169 O 0 0 0 0 0 0 5.3386 -1.8631 1.7720 N 0 0 0 0 0 0 4.0867 -1.2444 1.5032 C 0 0 0 0 0 0 3.5813 -1.0243 0.1887 C 0 0 0 0 0 0 2.3206 -0.4173 -0.0119 C 0 0 0 0 0 0 1.5825 -0.0460 1.1213 C 0 0 0 0 0 0 2.0594 -0.2635 2.3959 C 0 0 0 0 0 0 3.3074 -0.8642 2.6238 C 0 0 0 0 0 0 1.1531 0.1817 3.3030 O 0 0 0 0 0 0 0.0810 0.6948 2.5536 C 0 0 0 0 0 0 0.3619 0.5426 1.1859 O 0 0 0 0 0 0 13.3446 -6.4807 12.3574 Br 0 0 0 0 0 0 13.3169 -6.1673 7.3544 H 0 0 0 0 0 0 14.2572 -6.7764 9.5375 H 0 0 0 0 0 0 10.8127 -5.1425 11.5285 H 0 0 0 0 0 0 9.8362 -4.5144 9.3337 H 0 0 0 0 0 0 11.7041 -6.2418 5.6330 H 0 0 0 0 0 0 12.5088 -4.6602 5.7277 H 0 0 0 0 0 0 7.6980 -3.7597 1.1226 H 0 0 0 0 0 0 8.4949 -2.2122 1.3278 H 0 0 0 0 0 0 5.5022 -2.1496 2.7264 H 0 0 0 0 0 0 4.1407 -1.3194 -0.6861 H 0 0 0 0 0 0 1.9350 -0.2467 -1.0058 H 0 0 0 0 0 0 3.6515 -1.0201 3.6351 H 0 0 0 0 0 0 -0.0534 1.7525 2.7832 H 0 0 0 0 0 0 -0.8324 0.1529 2.8017 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 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 14 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 15 1 0 0 0 13 14 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02631024 > -9.42987 > 9.54011e-05 > 1 $$$$ ZINC02631358 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2650 4.3548 -0.8069 C 0 0 0 0 0 0 1.1227 3.5949 -0.4882 C 0 0 0 0 0 0 1.2494 2.2419 -0.1129 C 0 0 0 0 0 0 2.5350 1.6623 -0.0461 C 0 0 0 0 0 0 3.6776 2.4228 -0.3626 C 0 0 0 0 0 0 3.5521 3.7806 -0.7367 C 0 0 0 0 0 0 4.7559 4.6042 -1.0944 C 0 0 0 0 0 0 4.6879 5.5047 -1.9274 O 0 0 0 0 0 0 5.8658 4.3321 -0.4008 N 0 0 0 0 0 0 7.1247 5.0444 -0.5656 C 0 0 0 0 0 0 8.2135 4.4899 0.3732 C 0 0 0 0 0 0 7.8203 4.5998 1.8641 C 0 0 0 0 0 0 8.9271 4.0614 2.7861 C 0 0 0 0 0 0 10.2651 4.7686 2.5242 C 0 0 0 0 0 0 10.6674 4.6567 1.0462 C 0 0 0 0 0 0 9.5606 5.1981 0.1267 C 0 0 0 0 0 0 0.1405 1.5394 0.1774 N 0 0 0 0 0 0 -0.1645 -0.1465 -0.0055 S 0 0 0 0 0 0 0.7130 -0.8284 0.9571 O 0 0 0 0 0 0 -1.6271 -0.2675 0.0627 O 0 0 0 0 0 0 0.3771 -0.4908 -1.6791 C 0 0 0 0 0 0 -0.4135 -0.0597 -2.7625 C 0 0 0 0 0 0 0.0155 -0.3112 -4.0820 C 0 0 0 0 0 0 1.2290 -0.9909 -4.3109 C 0 0 0 0 0 0 2.0154 -1.4224 -3.2236 C 0 0 0 0 0 0 1.5898 -1.1730 -1.9027 C 0 0 0 0 0 0 1.8065 -1.3275 -6.0907 Br 0 0 0 0 0 0 2.1554 5.3882 -1.1064 H 0 0 0 0 0 0 0.1507 4.0630 -0.5473 H 0 0 0 0 0 0 2.6622 0.6334 0.2566 H 0 0 0 0 0 0 4.6476 1.9496 -0.3214 H 0 0 0 0 0 0 5.8129 3.6160 0.3047 H 0 0 0 0 0 0 7.4446 4.9585 -1.6059 H 0 0 0 0 0 0 6.9635 6.1074 -0.3753 H 0 0 0 0 0 0 8.3514 3.4332 0.1368 H 0 0 0 0 0 0 7.6159 5.6422 2.1133 H 0 0 0 0 0 0 6.8983 4.0533 2.0633 H 0 0 0 0 0 0 9.0442 2.9879 2.6311 H 0 0 0 0 0 0 8.6375 4.1911 3.8297 H 0 0 0 0 0 0 11.0439 4.3397 3.1563 H 0 0 0 0 0 0 10.1859 5.8200 2.8045 H 0 0 0 0 0 0 10.8729 3.6141 0.7995 H 0 0 0 0 0 0 11.5957 5.2022 0.8718 H 0 0 0 0 0 0 9.8623 5.0755 -0.9145 H 0 0 0 0 0 0 9.4487 6.2715 0.2879 H 0 0 0 0 0 0 -0.7055 2.0694 0.3068 H 0 0 0 0 0 0 -1.3416 0.4595 -2.5723 H 0 0 0 0 0 0 -0.5832 0.0155 -4.9199 H 0 0 0 0 0 0 2.9434 -1.9444 -3.4062 H 0 0 0 0 0 0 2.1844 -1.5003 -1.0621 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 17 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 2 0 0 0 7 9 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 16 1 0 0 0 11 12 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 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02631358 > -11.3062 > 9.64088e-05 > 1 $$$$ ZINC02635497 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.6888 7.0815 0.2981 C 0 0 0 0 0 0 1.2101 5.6838 0.1960 C 0 0 0 0 0 0 0.5465 4.4917 0.1934 C 0 0 0 0 0 0 1.5029 3.4410 0.0814 C 0 0 0 0 0 0 2.7464 4.0266 0.0109 C 0 0 0 0 0 0 2.5637 5.4050 0.0867 N 0 0 0 0 0 0 3.5840 6.3783 0.0607 C 0 0 0 0 0 0 4.3016 6.6724 1.2479 C 0 0 0 0 0 0 5.3275 7.6453 1.2424 C 0 0 0 0 0 0 5.6015 8.2984 0.0297 C 0 0 0 0 0 0 4.9023 8.0110 -1.1253 C 0 0 0 0 0 0 3.8796 7.0496 -1.1482 C 0 0 0 0 0 0 5.3672 8.7811 -2.1416 O 0 0 0 0 0 0 6.3920 9.5677 -1.5898 C 0 0 0 0 0 0 6.5265 9.2571 -0.2263 O 0 0 0 0 0 0 4.1141 3.4155 -0.1228 C 0 0 0 0 0 0 1.2744 1.9714 0.0444 C 0 0 0 0 0 0 2.1891 1.1473 -0.0271 O 0 0 0 0 0 0 -0.1862 1.5207 0.1048 C 0 0 0 0 0 0 -0.2693 0.1042 0.0469 O 0 0 0 0 0 0 -1.4688 -0.4857 0.1070 C 0 0 0 0 0 0 -2.5099 0.1641 0.2122 O 0 0 0 0 0 0 -1.3834 -1.9851 0.0339 C 0 0 0 0 0 0 -0.1070 -2.6051 0.0322 C 0 0 0 0 0 0 0.0291 -4.0010 -0.0301 C 0 0 0 0 0 0 -1.1187 -4.8149 -0.0940 C 0 0 0 0 0 0 -2.3930 -4.2186 -0.0948 C 0 0 0 0 0 0 -2.5465 -2.8074 -0.0307 C 0 0 0 0 0 0 -3.7907 -2.2069 -0.0371 O 0 0 0 0 0 0 -4.9566 -3.0181 -0.0397 C 0 0 0 0 0 0 -1.0011 -6.1519 -0.1548 N 0 0 0 0 0 0 1.6106 -4.7010 -0.0337 Cl 0 0 0 0 0 0 1.1358 7.6040 1.1443 H 0 0 0 0 0 0 0.9118 7.6474 -0.6066 H 0 0 0 0 0 0 -0.3923 7.0859 0.4369 H 0 0 0 0 0 0 -0.5267 4.3896 0.2691 H 0 0 0 0 0 0 4.0602 6.1469 2.1604 H 0 0 0 0 0 0 5.8834 7.8803 2.1377 H 0 0 0 0 0 0 3.3386 6.8291 -2.0561 H 0 0 0 0 0 0 6.1440 10.6239 -1.7022 H 0 0 0 0 0 0 7.3301 9.3610 -2.1064 H 0 0 0 0 0 0 4.1485 2.7335 -0.9726 H 0 0 0 0 0 0 4.8995 4.1544 -0.2756 H 0 0 0 0 0 0 4.3665 2.8436 0.7702 H 0 0 0 0 0 0 -0.7318 1.9621 -0.7301 H 0 0 0 0 0 0 -0.6333 1.8852 1.0306 H 0 0 0 0 0 0 0.8005 -2.0210 0.0814 H 0 0 0 0 0 0 -3.2515 -4.8689 -0.1441 H 0 0 0 0 0 0 -5.0209 -3.6219 -0.9457 H 0 0 0 0 0 0 -4.9942 -3.6676 0.8359 H 0 0 0 0 0 0 -5.8373 -2.3767 -0.0102 H 0 0 0 0 0 0 -1.7765 -6.7421 -0.4152 H 0 0 0 0 0 0 -0.0772 -6.5501 -0.2663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 37 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02635497 > 35.9295 > 7.56041e-05 > 1 $$$$ ZINC02689543 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.1581 -4.5754 -1.0126 C 0 0 0 0 0 0 0.8058 -4.1429 -1.0241 O 0 0 0 0 0 0 0.5155 -2.8930 -0.5223 C 0 0 0 0 0 0 1.4812 -2.0045 0.0066 C 0 0 0 0 0 0 1.0964 -0.7436 0.4988 C 0 0 0 0 0 0 -0.2612 -0.3432 0.4737 C 0 0 0 0 0 0 -1.2292 -1.2261 -0.0526 C 0 0 0 0 0 0 -0.8345 -2.4930 -0.5466 C 0 0 0 0 0 0 -2.5677 -0.7512 -0.0429 N 0 0 0 0 0 0 -3.7136 -1.3192 -0.4473 C 0 0 0 0 0 0 -3.8106 -2.4447 -0.9386 O 0 0 0 0 0 0 -4.8967 -0.4247 -0.2344 C 0 0 0 0 0 0 -6.2198 -0.6714 -0.5158 C 0 0 0 0 0 0 -6.8638 0.4873 -0.1160 N 0 0 0 0 0 0 -5.9856 1.3914 0.3789 N 0 0 0 0 0 0 -4.8058 0.8611 0.3136 N 0 0 0 0 0 0 -8.2768 0.8234 -0.1494 C 0 0 0 0 0 0 -8.9249 0.6417 1.2154 C 0 0 0 0 0 0 -8.9839 -0.6406 1.8048 C 0 0 0 0 0 0 -9.5786 -0.8122 3.0701 C 0 0 0 0 0 0 -10.1179 0.2956 3.7507 C 0 0 0 0 0 0 -10.0622 1.5749 3.1669 C 0 0 0 0 0 0 -9.4675 1.7492 1.9030 C 0 0 0 0 0 0 -9.4211 2.9856 1.3529 F 0 0 0 0 0 0 -10.9218 0.0621 5.4589 Br 0 0 0 0 0 0 -6.9055 -1.7579 -1.0620 N 0 0 0 0 0 0 -0.7124 0.8766 0.9380 O 0 0 0 0 0 0 0.2360 1.7862 1.4761 C 0 0 0 0 0 0 2.7908 -3.9220 -1.6147 H 0 0 0 0 0 0 2.5518 -4.6262 0.0034 H 0 0 0 0 0 0 2.2186 -5.5765 -1.4394 H 0 0 0 0 0 0 2.5272 -2.2663 0.0463 H 0 0 0 0 0 0 1.8676 -0.1002 0.8921 H 0 0 0 0 0 0 -1.5512 -3.1880 -0.9551 H 0 0 0 0 0 0 -2.6916 0.1791 0.3369 H 0 0 0 0 0 0 -8.3825 1.8488 -0.5053 H 0 0 0 0 0 0 -8.7802 0.1900 -0.8789 H 0 0 0 0 0 0 -8.5638 -1.4948 1.2922 H 0 0 0 0 0 0 -9.6195 -1.7928 3.5224 H 0 0 0 0 0 0 -10.4751 2.4250 3.6887 H 0 0 0 0 0 0 -6.3770 -2.5758 -1.3497 H 0 0 0 0 0 0 -7.8918 -1.8171 -1.2658 H 0 0 0 0 0 0 -0.2774 2.6929 1.7961 H 0 0 0 0 0 0 0.7396 1.3679 2.3486 H 0 0 0 0 0 0 0.9793 2.0744 0.7315 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 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 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 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 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02689543 > 36.7837 > 9.75546e-05 > 1 $$$$ ZINC02715025 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4230 0.9075 0.6142 C 0 0 0 0 0 0 -0.1881 2.2866 0.7770 C 0 0 0 0 0 0 1.1146 2.8009 0.6348 C 0 0 0 0 0 0 2.1884 1.9398 0.3288 C 0 0 0 0 0 0 1.9507 0.5594 0.1709 C 0 0 0 0 0 0 0.6470 0.0442 0.3095 C 0 0 0 0 0 0 3.5433 2.4653 0.2070 C 0 0 0 0 0 0 4.6747 2.1152 0.8961 C 0 0 0 0 0 0 5.7518 2.8905 0.4824 N 0 0 0 0 0 0 5.3171 3.7599 -0.5156 C 0 0 0 0 0 0 3.9349 3.4995 -0.7164 C 0 0 0 0 0 0 3.3332 4.2804 -1.7288 C 0 0 0 0 0 0 4.0712 5.1949 -2.3827 N 0 0 0 0 0 0 5.3548 5.3430 -2.0743 C 0 0 0 0 0 0 6.0720 4.6790 -1.1753 N 0 0 0 0 0 0 2.0469 4.1394 -2.0875 N 0 0 0 0 0 0 1.3108 4.8975 -3.0856 C 0 0 0 0 0 0 0.2333 4.0243 -3.7293 C 0 0 0 0 0 0 -0.6717 3.6032 -2.7207 O 0 0 0 0 0 0 -1.6701 2.7319 -3.2288 C 0 0 0 0 0 0 -2.7237 2.4817 -2.1430 C 0 0 0 0 0 0 -3.6992 3.5058 -2.1668 O 0 0 0 0 0 0 7.0592 2.7897 1.0116 C 0 0 0 0 0 0 8.1810 2.7211 0.1559 C 0 0 0 0 0 0 9.4773 2.6056 0.6948 C 0 0 0 0 0 0 9.6590 2.5549 2.0895 C 0 0 0 0 0 0 8.5446 2.6200 2.9469 C 0 0 0 0 0 0 7.2470 2.7359 2.4108 C 0 0 0 0 0 0 11.4091 2.3965 2.8164 Br 0 0 0 0 0 0 -1.4221 0.5118 0.7256 H 0 0 0 0 0 0 -1.0048 2.9541 1.0113 H 0 0 0 0 0 0 1.2878 3.8599 0.7670 H 0 0 0 0 0 0 2.7680 -0.1078 -0.0617 H 0 0 0 0 0 0 0.4696 -1.0142 0.1852 H 0 0 0 0 0 0 4.7930 1.3684 1.6686 H 0 0 0 0 0 0 5.8879 6.0949 -2.6375 H 0 0 0 0 0 0 1.4994 3.4485 -1.5878 H 0 0 0 0 0 0 0.8611 5.7707 -2.6123 H 0 0 0 0 0 0 1.9876 5.2662 -3.8577 H 0 0 0 0 0 0 -0.2971 4.5960 -4.4926 H 0 0 0 0 0 0 0.6901 3.1636 -4.2213 H 0 0 0 0 0 0 -2.1366 3.1288 -4.1326 H 0 0 0 0 0 0 -1.1938 1.7882 -3.4987 H 0 0 0 0 0 0 -3.2268 1.5319 -2.3272 H 0 0 0 0 0 0 -2.2591 2.4156 -1.1601 H 0 0 0 0 0 0 -4.2318 3.4406 -1.3894 H 0 0 0 0 0 0 8.0537 2.7634 -0.9164 H 0 0 0 0 0 0 10.3341 2.5584 0.0390 H 0 0 0 0 0 0 8.6891 2.5838 4.0166 H 0 0 0 0 0 0 6.4007 2.7937 3.0796 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 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 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 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 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 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02715025 > -62.8753 > 8.09105e-05 > 1 $$$$ ZINC02763461 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.6802 7.7920 4.3017 C 0 0 0 0 0 0 0.7544 7.2879 2.9889 C 0 0 0 0 0 0 1.2104 5.9736 2.7495 C 0 0 0 0 0 0 1.6171 5.1762 3.8454 C 0 0 0 0 0 0 1.5425 5.6791 5.1593 C 0 0 0 0 0 0 1.0697 6.9875 5.3921 C 0 0 0 0 0 0 0.9774 7.5311 6.8083 C 0 0 0 0 0 0 -0.3913 7.5407 7.3013 N 0 0 0 0 0 0 -1.4508 6.7242 6.9467 C 0 0 0 0 0 0 -2.5062 7.1128 7.7148 C 0 0 0 0 0 0 -2.0170 8.1737 8.5345 C 0 0 0 0 0 0 -0.7299 8.4151 8.2797 N 0 0 0 0 0 0 -2.8091 8.9151 9.5420 N 0 3 0 0 0 0 -2.2406 9.7969 10.1801 O 0 0 0 0 0 0 -3.9894 8.6254 9.7018 O 0 5 0 0 0 0 -4.2463 6.3353 7.6477 Br 0 0 0 0 0 0 1.2989 5.4628 1.3396 C 0 0 0 0 0 0 1.4976 6.2228 0.3948 O 0 0 0 0 0 0 1.0794 4.1541 1.1859 N 0 0 0 0 0 0 1.0825 3.4718 -0.0968 C 0 0 0 0 0 0 1.1062 1.9658 0.0829 C 0 0 0 0 0 0 2.1317 1.3603 0.8575 C 0 0 0 0 0 0 2.1666 -0.0409 1.0422 C 0 0 0 0 0 0 1.1582 -0.8056 0.4356 C 0 0 0 0 0 0 0.1622 -0.2219 -0.3194 C 0 0 0 0 0 0 0.1045 1.1664 -0.5191 C 0 0 0 0 0 0 -0.6755 -1.1814 -0.7867 O 0 0 0 0 0 0 -0.1708 -2.4002 -0.3035 C 0 0 0 0 0 0 0.9777 -2.1499 0.4659 O 0 0 0 0 0 0 0.3251 8.7998 4.4669 H 0 0 0 0 0 0 0.4615 7.9141 2.1569 H 0 0 0 0 0 0 2.0027 4.1792 3.6881 H 0 0 0 0 0 0 1.8573 5.0574 5.9857 H 0 0 0 0 0 0 1.5881 6.9365 7.4887 H 0 0 0 0 0 0 1.3731 8.5481 6.8309 H 0 0 0 0 0 0 -1.3669 5.9565 6.1911 H 0 0 0 0 0 0 0.8616 3.6090 2.0037 H 0 0 0 0 0 0 1.9580 3.7692 -0.6778 H 0 0 0 0 0 0 0.2049 3.7782 -0.6686 H 0 0 0 0 0 0 2.9011 1.9719 1.3069 H 0 0 0 0 0 0 2.9428 -0.5128 1.6262 H 0 0 0 0 0 0 -0.6861 1.5993 -1.1142 H 0 0 0 0 0 0 0.0853 -3.0483 -1.1426 H 0 0 0 0 0 0 -0.9252 -2.8904 0.3131 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 17 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02763461 > 40.9796 > 7.5782e-05 > 1 $$$$ ZINC02773856 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 15.7850 5.6182 -3.4345 C 0 0 0 0 0 0 14.8336 5.6583 -4.6334 C 0 0 0 0 0 0 13.5199 5.3578 -4.1956 O 0 0 0 0 0 0 12.5122 5.3398 -5.0890 C 0 0 0 0 0 0 12.6644 5.5675 -6.2904 O 0 0 0 0 0 0 11.1922 5.0131 -4.4739 C 0 0 0 0 0 0 10.0398 4.9719 -5.2897 C 0 0 0 0 0 0 8.7790 4.6689 -4.7393 C 0 0 0 0 0 0 8.6416 4.4045 -3.3575 C 0 0 0 0 0 0 9.7953 4.4401 -2.5406 C 0 0 0 0 0 0 11.0560 4.7432 -3.0915 C 0 0 0 0 0 0 7.3586 4.0768 -2.8280 N 0 0 0 0 0 0 6.8656 4.3159 -1.5881 C 0 0 0 0 0 0 7.4502 4.8768 -0.6605 O 0 0 0 0 0 0 5.5041 3.7971 -1.5902 C 0 0 0 0 0 0 4.6775 3.9797 -0.5353 C 0 0 0 0 0 0 3.2420 3.6848 -0.4326 C 0 0 0 0 0 0 2.7567 2.9947 0.6977 C 0 0 0 0 0 0 1.3758 2.7053 0.8304 C 0 0 0 0 0 0 0.4902 3.1238 -0.1824 C 0 0 0 0 0 0 0.9637 3.8268 -1.3101 C 0 0 0 0 0 0 2.3361 4.1100 -1.4272 C 0 0 0 0 0 0 -0.2289 4.3964 -2.6821 Br 0 0 0 0 0 0 -0.8325 2.8289 -0.0346 O 0 0 0 0 0 0 0.8177 2.0290 1.8968 O 0 0 0 0 0 0 1.6802 1.6027 2.9419 C 0 0 0 0 0 0 5.3051 3.1530 -2.8706 C 0 0 0 0 0 0 4.3050 2.3425 -3.2569 C 0 0 0 0 0 0 6.4196 3.4191 -3.6142 N 0 0 0 0 0 0 6.7622 2.7289 -4.2672 H 0 0 0 0 0 0 16.8056 5.8464 -3.7418 H 0 0 0 0 0 0 15.4927 6.3466 -2.6778 H 0 0 0 0 0 0 15.7882 4.6322 -2.9693 H 0 0 0 0 0 0 15.1473 4.9352 -5.3879 H 0 0 0 0 0 0 14.8529 6.6460 -5.0966 H 0 0 0 0 0 0 10.1188 5.1791 -6.3481 H 0 0 0 0 0 0 7.9156 4.6597 -5.3884 H 0 0 0 0 0 0 9.7288 4.2321 -1.4823 H 0 0 0 0 0 0 11.9147 4.7651 -2.4360 H 0 0 0 0 0 0 5.0798 4.5116 0.3169 H 0 0 0 0 0 0 3.4669 2.6901 1.4513 H 0 0 0 0 0 0 2.6911 4.6540 -2.2904 H 0 0 0 0 0 0 -0.9510 2.3668 0.7832 H 0 0 0 0 0 0 2.4298 0.8985 2.5783 H 0 0 0 0 0 0 2.1789 2.4483 3.4178 H 0 0 0 0 0 0 1.0946 1.0934 3.7072 H 0 0 0 0 0 0 3.4797 2.0935 -2.6084 H 0 0 0 0 0 0 4.3007 1.8890 -4.2373 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 2 34 1 0 0 0 2 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 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 19 25 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 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC02773856 > 48.7197 > 7.72413e-05 > 1 $$$$ ZINC02795576 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.8440 7.3093 -0.3597 C 0 0 0 0 0 0 6.2082 6.0173 -0.5474 N 0 0 0 0 0 0 4.9742 5.5349 -0.1279 C 0 0 0 0 0 0 4.8614 4.2582 -0.6085 C 0 0 0 0 0 0 6.0802 4.0153 -1.3039 C 0 0 0 0 0 0 6.8774 5.0769 -1.2582 N 0 0 0 0 0 0 3.7563 3.3810 -0.4376 N 0 0 0 0 0 0 3.6250 2.1308 -0.9014 C 0 0 0 0 0 0 4.5106 1.5151 -1.4909 O 0 0 0 0 0 0 2.3132 1.4756 -0.5771 C 0 0 0 0 0 0 1.1090 2.2140 -0.5712 C 0 0 0 0 0 0 -0.1154 1.5789 -0.2888 C 0 0 0 0 0 0 -0.1625 0.1900 -0.0088 C 0 0 0 0 0 0 1.0436 -0.5495 -0.0145 C 0 0 0 0 0 0 2.2669 0.0916 -0.3110 C 0 0 0 0 0 0 1.0149 -2.0438 0.2697 C 0 0 0 0 0 0 2.3028 -2.5714 0.5634 O 0 0 0 0 0 0 2.4218 -3.9181 0.8337 C 0 0 0 0 0 0 1.3337 -4.8280 0.8199 C 0 0 0 0 0 0 1.5385 -6.1922 1.1061 C 0 0 0 0 0 0 2.8287 -6.6649 1.4093 C 0 0 0 0 0 0 3.9140 -5.7694 1.4260 C 0 0 0 0 0 0 3.7120 -4.4054 1.1404 C 0 0 0 0 0 0 5.2030 -3.2205 1.1755 Br 0 0 0 0 0 0 -1.3299 -0.4931 0.2658 O 0 0 0 0 0 0 -2.5508 0.2320 0.2786 C 0 0 0 0 0 0 3.9418 6.2439 0.6845 C 0 0 0 0 0 0 2.7898 5.8246 0.7679 O 0 0 0 0 0 0 4.3038 7.3201 1.3749 N 0 0 0 0 0 0 6.1481 8.1089 -0.6141 H 0 0 0 0 0 0 7.1726 7.4137 0.6741 H 0 0 0 0 0 0 7.7165 7.3983 -1.0093 H 0 0 0 0 0 0 6.4137 3.1334 -1.8325 H 0 0 0 0 0 0 2.9696 3.7531 0.0777 H 0 0 0 0 0 0 1.1099 3.2710 -0.7971 H 0 0 0 0 0 0 -1.0086 2.1838 -0.3006 H 0 0 0 0 0 0 3.1855 -0.4795 -0.3324 H 0 0 0 0 0 0 0.3511 -2.2243 1.1167 H 0 0 0 0 0 0 0.5941 -2.5410 -0.6054 H 0 0 0 0 0 0 0.3300 -4.5042 0.5917 H 0 0 0 0 0 0 0.7024 -6.8769 1.0922 H 0 0 0 0 0 0 2.9868 -7.7111 1.6285 H 0 0 0 0 0 0 4.9073 -6.1237 1.6579 H 0 0 0 0 0 0 -3.3697 -0.4476 0.5139 H 0 0 0 0 0 0 -2.5429 1.0135 1.0396 H 0 0 0 0 0 0 -2.7614 0.6757 -0.6955 H 0 0 0 0 0 0 5.2575 7.6388 1.3558 H 0 0 0 0 0 0 3.6037 7.7721 1.9407 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 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 7 1 0 0 0 5 6 2 0 0 0 5 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 15 2 0 0 0 10 11 1 0 0 0 11 12 2 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 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 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 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 23 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02795576 > 21.1898 > 8.26788e-05 > 1 $$$$ ZINC02800497 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.4250 5.4248 -0.6185 C 0 0 0 0 0 0 7.0391 5.1301 -0.3287 N 0 0 0 0 0 0 6.3339 3.9720 -0.5906 C 0 0 0 0 0 0 5.0676 4.1918 -0.1253 C 0 0 0 0 0 0 5.0794 5.5149 0.4090 C 0 0 0 0 0 0 6.2798 6.0726 0.2798 N 0 0 0 0 0 0 3.8753 6.1709 1.0280 C 0 0 0 0 0 0 2.7730 5.6310 1.1034 O 0 0 0 0 0 0 4.1133 7.3910 1.4873 N 0 0 0 0 0 0 3.9565 3.3058 -0.1480 N 0 0 0 0 0 0 3.8809 2.0925 -0.7125 C 0 0 0 0 0 0 4.8271 1.5254 -1.2573 O 0 0 0 0 0 0 2.5489 1.4125 -0.5720 C 0 0 0 0 0 0 1.3439 2.1496 -0.5995 C 0 0 0 0 0 0 0.1037 1.4928 -0.4865 C 0 0 0 0 0 0 0.0412 0.0835 -0.3480 C 0 0 0 0 0 0 1.2474 -0.6551 -0.3245 C 0 0 0 0 0 0 2.4880 0.0091 -0.4477 C 0 0 0 0 0 0 1.1988 -2.1697 -0.1884 C 0 0 0 0 0 0 2.4765 -2.7428 0.0615 O 0 0 0 0 0 0 2.5736 -4.1109 0.2011 C 0 0 0 0 0 0 1.4710 -4.9977 0.1014 C 0 0 0 0 0 0 1.6536 -6.3861 0.2558 C 0 0 0 0 0 0 2.9358 -6.9063 0.5112 C 0 0 0 0 0 0 4.0355 -6.0341 0.6121 C 0 0 0 0 0 0 3.8557 -4.6460 0.4583 C 0 0 0 0 0 0 5.3660 -3.4942 0.6031 Br 0 0 0 0 0 0 -1.1407 -0.6210 -0.2393 O 0 0 0 0 0 0 -2.3623 0.1031 -0.2499 C 0 0 0 0 0 0 8.9570 5.6393 0.3087 H 0 0 0 0 0 0 8.8960 4.5726 -1.1091 H 0 0 0 0 0 0 8.4870 6.2921 -1.2763 H 0 0 0 0 0 0 6.7860 3.1151 -1.0707 H 0 0 0 0 0 0 5.0609 7.7223 1.3628 H 0 0 0 0 0 0 3.3861 7.9282 1.9242 H 0 0 0 0 0 0 3.1154 3.6452 0.3017 H 0 0 0 0 0 0 1.3564 3.2238 -0.7188 H 0 0 0 0 0 0 -0.7889 2.0982 -0.5148 H 0 0 0 0 0 0 3.4088 -0.5587 -0.4439 H 0 0 0 0 0 0 0.5231 -2.4193 0.6313 H 0 0 0 0 0 0 0.7795 -2.5743 -1.1108 H 0 0 0 0 0 0 0.4727 -4.6374 -0.0935 H 0 0 0 0 0 0 0.8066 -7.0527 0.1777 H 0 0 0 0 0 0 3.0768 -7.9711 0.6296 H 0 0 0 0 0 0 5.0228 -6.4250 0.8081 H 0 0 0 0 0 0 -3.1939 -0.5940 -0.1479 H 0 0 0 0 0 0 -2.4174 0.8049 0.5834 H 0 0 0 0 0 0 -2.4983 0.6422 -1.1883 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 6 1 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 10 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 34 1 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 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02800497 > 7.54587 > 6.0618e-05 > 1 $$$$ ZINC02807182 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8008 -0.9503 -4.3948 C 0 0 0 0 0 0 0.5119 0.5498 -4.3021 C 0 0 0 0 0 0 -0.0353 0.8313 -3.0265 O 0 0 0 0 0 0 -0.2762 2.1045 -2.6661 C 0 0 0 0 0 0 -0.0597 3.0615 -3.4156 O 0 0 0 0 0 0 -0.8191 2.2403 -1.2747 C 0 0 0 0 0 0 -1.6779 3.2511 -0.9775 C 0 0 0 0 0 0 -2.1425 3.4597 0.2941 O 0 0 0 0 0 0 -1.5067 2.8953 1.3721 C 0 0 0 0 0 0 -0.6291 1.8732 1.2022 C 0 0 0 0 0 0 -0.3683 1.2465 -0.1808 C 0 0 2 0 0 0 1.0471 0.6880 -0.3506 C 0 0 0 0 0 0 2.2667 1.3910 -0.3762 C 0 0 0 0 0 0 3.4580 0.6503 -0.5427 C 0 0 0 0 0 0 3.4203 -0.7590 -0.6795 C 0 0 0 0 0 0 2.1902 -1.4541 -0.6555 C 0 0 0 0 0 0 1.0208 -0.6943 -0.4909 C 0 0 0 0 0 0 -0.3020 -1.1272 -0.4520 N 0 0 0 0 0 0 -1.1368 -0.0935 -0.2954 C 0 0 0 0 0 0 -2.3607 -0.1861 -0.2494 O 0 0 0 0 0 0 5.1283 1.5573 -0.5839 Br 0 0 0 0 0 0 0.1313 1.3245 2.3584 C 0 0 0 0 0 0 0.1851 0.1234 2.6169 O 0 0 0 0 0 0 0.9058 2.2839 3.2566 C 0 0 0 0 0 0 -1.9475 3.4550 2.6636 C 0 0 0 0 0 0 -2.5200 2.6298 3.6564 C 0 0 0 0 0 0 -2.9362 3.1877 4.8808 C 0 0 0 0 0 0 -2.7914 4.5699 5.1112 C 0 0 0 0 0 0 -2.2368 5.3967 4.1144 C 0 0 0 0 0 0 -1.8195 4.8407 2.8892 C 0 0 0 0 0 0 -2.1903 4.1941 -1.8499 N 0 0 0 0 0 0 -0.1096 -1.5332 -4.2539 H 0 0 0 0 0 0 1.2159 -1.2056 -5.3697 H 0 0 0 0 0 0 1.5187 -1.2570 -3.6342 H 0 0 0 0 0 0 -0.1907 0.8519 -5.0800 H 0 0 0 0 0 0 1.4319 1.1181 -4.4484 H 0 0 0 0 0 0 2.2963 2.4658 -0.2739 H 0 0 0 0 0 0 4.3436 -1.3053 -0.8034 H 0 0 0 0 0 0 2.1560 -2.5285 -0.7610 H 0 0 0 0 0 0 -0.5888 -2.0900 -0.5218 H 0 0 0 0 0 0 0.3574 2.4570 4.1823 H 0 0 0 0 0 0 1.8781 1.8593 3.5053 H 0 0 0 0 0 0 1.0628 3.2406 2.7592 H 0 0 0 0 0 0 -2.6447 1.5700 3.4806 H 0 0 0 0 0 0 -3.3715 2.5551 5.6410 H 0 0 0 0 0 0 -3.1139 4.9972 6.0499 H 0 0 0 0 0 0 -2.1351 6.4582 4.2882 H 0 0 0 0 0 0 -1.4002 5.4772 2.1231 H 0 0 0 0 0 0 -2.7761 4.9501 -1.5262 H 0 0 0 0 0 0 -1.8038 4.2933 -2.7825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 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 25 1 0 0 0 10 11 1 0 0 0 10 22 1 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 37 1 0 0 0 14 15 1 0 0 0 14 21 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 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 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 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02807182 > 11_R_19_6_10_12 > 20.0332 > 4.01745e-05 > 1 > 11_R_19_6_10_12 $$$$ ZINC02827884 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.6194 0.2670 0.0050 C 0 0 0 0 0 0 3.6396 1.4448 -0.0584 C 0 0 0 0 0 0 2.2088 1.0437 0.3273 C 0 0 0 0 0 0 1.2332 2.2266 0.2613 C 0 0 0 0 0 0 -0.1123 1.7981 0.6394 N 0 0 1 0 0 0 -1.3599 2.9665 0.7746 S 0 0 0 0 0 0 -2.5569 2.2487 1.2316 O 0 0 0 0 0 0 -0.8156 4.1059 1.5271 O 0 0 0 0 0 0 -1.6178 3.4575 -0.9286 C 0 0 0 0 0 0 -1.1106 4.6865 -1.3906 C 0 0 0 0 0 0 -1.3018 5.0590 -2.7361 C 0 0 0 0 0 0 -1.9881 4.2018 -3.6250 C 0 0 0 0 0 0 -2.5080 2.9740 -3.1432 C 0 0 0 0 0 0 -2.3197 2.6022 -1.7973 C 0 0 0 0 0 0 -2.1563 4.6451 -4.9635 N 0 0 0 0 0 0 -2.3617 3.9153 -6.0733 C 0 0 0 0 0 0 -2.4309 2.6888 -6.1049 O 0 0 0 0 0 0 -2.4920 4.7358 -7.3232 C 0 0 0 0 0 0 -3.4463 5.7799 -7.3628 C 0 0 0 0 0 0 -3.6119 6.5593 -8.5236 C 0 0 0 0 0 0 -2.8245 6.3004 -9.6596 C 0 0 0 0 0 0 -1.8734 5.2636 -9.6313 C 0 0 0 0 0 0 -1.7002 4.4784 -8.4734 C 0 0 0 0 0 0 -0.2135 2.9986 -8.5307 I 0 0 0 0 0 0 4.6693 -0.1521 1.0106 H 0 0 0 0 0 0 4.3243 -0.5315 -0.6765 H 0 0 0 0 0 0 5.6259 0.5826 -0.2715 H 0 0 0 0 0 0 3.6453 1.8624 -1.0662 H 0 0 0 0 0 0 3.9883 2.2374 0.6052 H 0 0 0 0 0 0 2.2091 0.6306 1.3375 H 0 0 0 0 0 0 1.8673 0.2460 -0.3338 H 0 0 0 0 0 0 1.2096 2.6494 -0.7439 H 0 0 0 0 0 0 1.5548 3.0210 0.9376 H 0 0 0 0 0 0 -0.4459 0.9576 0.1725 H 0 0 0 0 0 0 -0.5788 5.3351 -0.7092 H 0 0 0 0 0 0 -0.9067 6.0051 -3.0775 H 0 0 0 0 0 0 -3.0615 2.3055 -3.7869 H 0 0 0 0 0 0 -2.7164 1.6691 -1.4241 H 0 0 0 0 0 0 -2.0329 5.6306 -5.1308 H 0 0 0 0 0 0 -4.0739 5.9758 -6.5047 H 0 0 0 0 0 0 -4.3491 7.3498 -8.5464 H 0 0 0 0 0 0 -2.9504 6.8938 -10.5539 H 0 0 0 0 0 0 -1.2669 5.0681 -10.5038 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 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 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 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 23 24 1 0 0 0 M END > ZINC02827884 > 3.71308 > 0.000114392 > 1 > 5_S_6_4_34 $$$$ ZINC02833617 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.8892 1.3647 0.5229 C 0 0 0 0 0 0 3.5511 2.0862 0.7236 C 0 0 0 0 0 0 2.3456 1.2038 0.3701 C 0 0 0 0 0 0 1.0101 1.9326 0.5717 C 0 0 0 0 0 0 -0.1059 1.0583 0.2123 N 0 0 2 0 0 0 -1.6756 1.7410 0.1614 S 0 0 0 0 0 0 -2.6067 0.6266 -0.0570 O 0 0 0 0 0 0 -1.7984 2.6171 1.3350 O 0 0 0 0 0 0 -1.6177 2.7491 -1.3178 C 0 0 0 0 0 0 -1.6988 4.1509 -1.2261 C 0 0 0 0 0 0 -1.6330 4.9323 -2.3970 C 0 0 0 0 0 0 -1.4774 4.3125 -3.6628 C 0 0 0 0 0 0 -1.4096 2.9033 -3.7393 C 0 0 0 0 0 0 -1.4730 2.1219 -2.5685 C 0 0 0 0 0 0 -1.4233 5.0360 -4.8840 N 0 0 0 0 0 0 -1.1088 6.3261 -5.0905 C 0 0 0 0 0 0 -0.6968 7.0953 -4.2246 O 0 0 0 0 0 0 -1.1827 6.7648 -6.5241 C 0 0 0 0 0 0 -0.2552 7.7091 -7.0179 C 0 0 0 0 0 0 -0.3193 8.1411 -8.3575 C 0 0 0 0 0 0 -1.3198 7.6386 -9.2111 C 0 0 0 0 0 0 -2.2596 6.7118 -8.7226 C 0 0 0 0 0 0 -2.1959 6.2793 -7.3842 C 0 0 0 0 0 0 -3.7571 5.9774 -9.9823 I 0 0 0 0 0 0 5.7248 2.0160 0.7812 H 0 0 0 0 0 0 4.9576 0.4751 1.1500 H 0 0 0 0 0 0 5.0203 1.0546 -0.5144 H 0 0 0 0 0 0 3.5356 2.9897 0.1124 H 0 0 0 0 0 0 3.4728 2.4155 1.7607 H 0 0 0 0 0 0 2.3677 0.3005 0.9813 H 0 0 0 0 0 0 2.4283 0.8775 -0.6680 H 0 0 0 0 0 0 0.9754 2.8340 -0.0421 H 0 0 0 0 0 0 0.8943 2.2500 1.6098 H 0 0 0 0 0 0 -0.1437 0.2246 0.7961 H 0 0 0 0 0 0 -1.8128 4.6206 -0.2598 H 0 0 0 0 0 0 -1.7103 6.0056 -2.2999 H 0 0 0 0 0 0 -1.2995 2.4072 -4.6928 H 0 0 0 0 0 0 -1.4128 1.0441 -2.6142 H 0 0 0 0 0 0 -1.5989 4.5105 -5.7244 H 0 0 0 0 0 0 0.5102 8.1043 -6.3632 H 0 0 0 0 0 0 0.3963 8.8611 -8.7278 H 0 0 0 0 0 0 -1.3729 7.9700 -10.2380 H 0 0 0 0 0 0 -2.9421 5.5851 -7.0263 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 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 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 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 24 1 0 0 0 23 43 1 0 0 0 M END > ZINC02833617 > -6.45045 > 9.79917e-05 > 1 > 5_R_6_4_34 $$$$ ZINC02841999 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.1734 2.6679 -2.5635 C 0 0 0 0 0 0 -1.7816 3.2108 -2.9313 C 0 0 0 0 0 0 -1.8894 4.6413 -3.4770 C 0 0 0 0 0 0 -0.8124 3.1582 -1.7378 C 0 0 0 0 0 0 -0.5727 1.7753 -1.3321 N 0 0 1 0 0 0 0.3996 1.4627 0.0431 S 0 0 0 0 0 0 0.5341 0.0028 0.1357 O 0 0 0 0 0 0 1.5785 2.3362 -0.0473 O 0 0 0 0 0 0 -0.6432 2.0178 1.3894 C 0 0 0 0 0 0 -0.4387 3.2901 1.9572 C 0 0 0 0 0 0 -1.2718 3.7268 3.0066 C 0 0 0 0 0 0 -2.3041 2.8909 3.4848 C 0 0 0 0 0 0 -2.5002 1.6152 2.9128 C 0 0 0 0 0 0 -1.6686 1.1771 1.8628 C 0 0 0 0 0 0 -3.1921 3.3572 4.6230 C 0 0 0 0 0 0 -2.6141 2.9684 5.9958 C 0 0 0 0 0 0 -3.4835 3.4193 7.1723 C 0 0 0 0 0 0 -4.5211 4.0448 6.9661 O 0 0 0 0 0 0 -3.0176 3.0953 8.3913 N 0 0 0 0 0 0 -3.5788 3.3592 9.6711 C 0 0 0 0 0 0 -2.7199 3.2518 10.7868 C 0 0 0 0 0 0 -3.2057 3.4814 12.0887 C 0 0 0 0 0 0 -4.5582 3.8130 12.2885 C 0 0 0 0 0 0 -5.4253 3.9109 11.1852 C 0 0 0 0 0 0 -4.9421 3.6819 9.8822 C 0 0 0 0 0 0 -5.2781 4.1530 14.2213 I 0 0 0 0 0 0 -3.6166 3.2326 -1.7425 H 0 0 0 0 0 0 -3.8542 2.7312 -3.4131 H 0 0 0 0 0 0 -3.1338 1.6205 -2.2652 H 0 0 0 0 0 0 -1.3733 2.5891 -3.7306 H 0 0 0 0 0 0 -0.9133 5.0201 -3.7826 H 0 0 0 0 0 0 -2.5415 4.6825 -4.3501 H 0 0 0 0 0 0 -2.2915 5.3251 -2.7287 H 0 0 0 0 0 0 -1.2089 3.7263 -0.8952 H 0 0 0 0 0 0 0.1462 3.6101 -2.0003 H 0 0 0 0 0 0 -1.3983 1.1815 -1.3406 H 0 0 0 0 0 0 0.3553 3.9210 1.5841 H 0 0 0 0 0 0 -1.1136 4.7029 3.4432 H 0 0 0 0 0 0 -3.2849 0.9681 3.2789 H 0 0 0 0 0 0 -1.8047 0.2003 1.4213 H 0 0 0 0 0 0 -3.3180 4.4395 4.5599 H 0 0 0 0 0 0 -4.1892 2.9308 4.4993 H 0 0 0 0 0 0 -2.4954 1.8856 6.0478 H 0 0 0 0 0 0 -1.6216 3.4053 6.1102 H 0 0 0 0 0 0 -2.1199 2.6388 8.3989 H 0 0 0 0 0 0 -1.6779 2.9991 10.6568 H 0 0 0 0 0 0 -2.5417 3.4036 12.9370 H 0 0 0 0 0 0 -6.4651 4.1601 11.3378 H 0 0 0 0 0 0 -5.6407 3.7534 9.0622 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 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 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 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC02841999 > -19.2029 > 6.29885e-05 > 1 > 5_S_6_4_36 $$$$ ZINC02846514 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.8890 3.2449 -3.2092 C 0 0 0 0 0 0 -1.1324 3.1074 -1.7010 C 0 0 0 0 0 0 -2.5845 3.4258 -1.3152 C 0 0 0 0 0 0 -0.7823 1.7493 -1.2779 N 0 0 1 0 0 0 0.2437 1.4839 0.0757 S 0 0 0 0 0 0 0.4325 0.0302 0.1749 O 0 0 0 0 0 0 1.3901 2.3954 -0.0517 O 0 0 0 0 0 0 -0.7793 2.0100 1.4477 C 0 0 0 0 0 0 -0.6262 3.3051 1.9790 C 0 0 0 0 0 0 -1.4462 3.7218 3.0465 C 0 0 0 0 0 0 -2.4142 2.8431 3.5794 C 0 0 0 0 0 0 -2.5587 1.5448 3.0441 C 0 0 0 0 0 0 -1.7401 1.1266 1.9759 C 0 0 0 0 0 0 -3.2879 3.2887 4.7369 C 0 0 0 0 0 0 -2.6434 2.9666 6.0973 C 0 0 0 0 0 0 -3.4964 3.3986 7.2926 C 0 0 0 0 0 0 -4.5717 3.9647 7.1083 O 0 0 0 0 0 0 -2.9747 3.1271 8.5017 N 0 0 0 0 0 0 -3.5070 3.3908 9.7939 C 0 0 0 0 0 0 -2.6078 3.3537 10.8820 C 0 0 0 0 0 0 -3.0622 3.5875 12.1944 C 0 0 0 0 0 0 -4.4231 3.8529 12.4326 C 0 0 0 0 0 0 -5.3297 3.8804 11.3574 C 0 0 0 0 0 0 -4.8778 3.6470 10.0440 C 0 0 0 0 0 0 -5.0966 4.1992 14.3810 I 0 0 0 0 0 0 -1.5125 2.5585 -3.7828 H 0 0 0 0 0 0 -1.1051 4.2571 -3.5522 H 0 0 0 0 0 0 0.1523 3.0327 -3.4563 H 0 0 0 0 0 0 -0.4730 3.8133 -1.1918 H 0 0 0 0 0 0 -2.8490 4.4424 -1.6086 H 0 0 0 0 0 0 -3.2882 2.7510 -1.8038 H 0 0 0 0 0 0 -2.7417 3.3514 -0.2388 H 0 0 0 0 0 0 -1.5362 1.0671 -1.3169 H 0 0 0 0 0 0 0.1180 3.9689 1.5627 H 0 0 0 0 0 0 -1.3275 4.7156 3.4547 H 0 0 0 0 0 0 -3.2939 0.8654 3.4518 H 0 0 0 0 0 0 -1.8381 0.1341 1.5605 H 0 0 0 0 0 0 -3.4756 4.3606 4.6531 H 0 0 0 0 0 0 -4.2634 2.8055 4.6580 H 0 0 0 0 0 0 -2.4630 1.8936 6.1700 H 0 0 0 0 0 0 -1.6735 3.4599 6.1669 H 0 0 0 0 0 0 -2.0545 2.7181 8.4887 H 0 0 0 0 0 0 -1.5586 3.1525 10.7223 H 0 0 0 0 0 0 -2.3678 3.5637 13.0213 H 0 0 0 0 0 0 -6.3756 4.0786 11.5397 H 0 0 0 0 0 0 -5.6056 3.6633 9.2467 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 4 33 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 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 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC02846514 > -12.653 > 7.53907e-05 > 1 > 4_S_5_2_33 $$$$ ZINC02854607 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.6187 -5.3595 8.2236 C 0 0 0 0 0 0 8.2341 -4.9282 7.0127 C 0 0 0 0 0 0 8.5903 -3.5737 6.4328 C 0 0 0 0 0 0 9.3781 -3.6844 5.2096 N 0 0 0 0 0 0 10.6369 -4.1572 5.0465 C 0 0 0 0 0 0 11.0321 -4.1501 3.7691 N 0 0 0 0 0 0 9.9858 -3.6292 3.0509 N 0 0 0 0 0 0 9.0318 -3.3655 3.9441 C 0 0 0 0 0 0 7.4528 -2.6909 3.5324 S 0 0 0 0 0 0 7.7250 -2.3634 1.7542 C 0 0 0 0 0 0 6.5426 -1.7169 1.0317 C 0 0 0 0 0 0 6.7055 -1.2918 -0.1086 O 0 0 0 0 0 0 5.3845 -1.6527 1.7123 N 0 0 0 0 0 0 4.1235 -1.1193 1.3282 C 0 0 0 0 0 0 3.7624 -0.8411 -0.0223 C 0 0 0 0 0 0 2.4854 -0.3252 -0.3405 C 0 0 0 0 0 0 1.5857 -0.1030 0.7120 C 0 0 0 0 0 0 1.9231 -0.3778 2.0196 C 0 0 0 0 0 0 3.1837 -0.8906 2.3637 C 0 0 0 0 0 0 0.8777 -0.0786 2.8320 O 0 0 0 0 0 0 -0.1382 0.4013 1.9883 C 0 0 0 0 0 0 0.3180 0.3776 0.6602 O 0 0 0 0 0 0 11.4975 -4.6770 6.1079 C 0 0 0 0 0 0 11.7855 -3.8701 7.2295 C 0 0 0 0 0 0 12.5725 -4.3684 8.2830 C 0 0 0 0 0 0 13.0902 -5.6744 8.2202 C 0 0 0 0 0 0 12.8277 -6.4792 7.0959 C 0 0 0 0 0 0 12.0421 -5.9846 6.0366 C 0 0 0 0 0 0 11.8293 -6.7939 4.9571 O 0 0 0 0 0 0 12.9247 -3.2750 9.7979 Br 0 0 0 0 0 0 9.2238 -4.7483 8.8781 H 0 0 0 0 0 0 8.3325 -6.3388 8.5804 H 0 0 0 0 0 0 7.6287 -5.5739 6.3909 H 0 0 0 0 0 0 9.1399 -2.9762 7.1588 H 0 0 0 0 0 0 7.6670 -3.0299 6.2373 H 0 0 0 0 0 0 7.9608 -3.2988 1.2457 H 0 0 0 0 0 0 8.5913 -1.7106 1.6392 H 0 0 0 0 0 0 5.4558 -1.9964 2.6591 H 0 0 0 0 0 0 4.4472 -1.0218 -0.8369 H 0 0 0 0 0 0 2.2084 -0.1110 -1.3619 H 0 0 0 0 0 0 3.4158 -1.0948 3.3981 H 0 0 0 0 0 0 -0.3943 1.4239 2.2682 H 0 0 0 0 0 0 -1.0222 -0.2305 2.0825 H 0 0 0 0 0 0 11.4033 -2.8627 7.2887 H 0 0 0 0 0 0 13.6940 -6.0554 9.0307 H 0 0 0 0 0 0 13.2350 -7.4786 7.0420 H 0 0 0 0 0 0 11.5587 -6.3135 4.1820 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 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 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 M END > ZINC02854607 > 11.4507 > 9.62764e-05 > 1 $$$$ ZINC02856689 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.8722 2.6474 -1.1874 C 0 0 0 0 0 0 -0.5346 3.0159 -0.6824 C 0 0 0 0 0 0 -1.1148 4.1292 -1.5717 C 0 0 0 0 0 0 -0.4756 3.5170 0.7729 C 0 0 0 0 0 0 -1.4221 1.8456 -0.8150 N 0 0 1 0 0 0 -1.4440 0.4608 0.2210 S 0 0 0 0 0 0 -2.2636 -0.5462 -0.4660 O 0 0 0 0 0 0 -0.0642 0.1627 0.6313 O 0 0 0 0 0 0 -2.3767 1.0250 1.6432 C 0 0 0 0 0 0 -1.8041 0.9727 2.9278 C 0 0 0 0 0 0 -2.5334 1.4464 4.0364 C 0 0 0 0 0 0 -3.8301 1.9802 3.8658 C 0 0 0 0 0 0 -4.4011 2.0152 2.5688 C 0 0 0 0 0 0 -3.6728 1.5408 1.4599 C 0 0 0 0 0 0 -4.5016 2.4289 5.0333 N 0 0 0 0 0 0 -5.5859 3.2131 5.1647 C 0 0 0 0 0 0 -6.2145 3.7061 4.2306 O 0 0 0 0 0 0 -6.0270 3.4994 6.6025 C 0 0 0 0 0 0 -5.0834 2.9245 7.5034 O 0 0 0 0 0 0 -5.2786 3.0698 8.8595 C 0 0 0 0 0 0 -6.3819 3.7511 9.4279 C 0 0 0 0 0 0 -6.5089 3.8552 10.8250 C 0 0 0 0 0 0 -5.5399 3.2826 11.6713 C 0 0 0 0 0 0 -5.6789 3.3939 13.0704 C 0 0 0 0 0 0 -4.7155 2.8248 13.9241 C 0 0 0 0 0 0 -3.6109 2.1431 13.3812 C 0 0 0 0 0 0 -3.4677 2.0293 11.9847 C 0 0 0 0 0 0 -4.4289 2.5968 11.1162 C 0 0 0 0 0 0 -4.3062 2.4952 9.7084 C 0 0 0 0 0 0 -2.8309 1.5844 8.9037 Br 0 0 0 0 0 0 0.8412 2.2560 -2.2050 H 0 0 0 0 0 0 1.5329 3.5148 -1.1901 H 0 0 0 0 0 0 1.3458 1.8895 -0.5637 H 0 0 0 0 0 0 -2.1167 4.4197 -1.2529 H 0 0 0 0 0 0 -0.4933 5.0253 -1.5401 H 0 0 0 0 0 0 -1.1764 3.8172 -2.6154 H 0 0 0 0 0 0 -0.0140 2.7844 1.4354 H 0 0 0 0 0 0 0.1228 4.4257 0.8490 H 0 0 0 0 0 0 -1.4665 3.7505 1.1637 H 0 0 0 0 0 0 -2.3167 2.0054 -1.2727 H 0 0 0 0 0 0 -0.8081 0.5730 3.0534 H 0 0 0 0 0 0 -2.0827 1.4010 5.0179 H 0 0 0 0 0 0 -5.3983 2.3931 2.3995 H 0 0 0 0 0 0 -4.1035 1.5628 0.4702 H 0 0 0 0 0 0 -4.0940 2.1702 5.9224 H 0 0 0 0 0 0 -6.0867 4.5798 6.7419 H 0 0 0 0 0 0 -7.0190 3.0719 6.7549 H 0 0 0 0 0 0 -7.1466 4.2034 8.8152 H 0 0 0 0 0 0 -7.3567 4.3782 11.2441 H 0 0 0 0 0 0 -6.5238 3.9154 13.4968 H 0 0 0 0 0 0 -4.8240 2.9111 14.9959 H 0 0 0 0 0 0 -2.8709 1.7057 14.0362 H 0 0 0 0 0 0 -2.6105 1.5006 11.5952 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 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC02856689 > 9.41817 > 9.04849e-05 > 1 > 5_S_6_2_40 $$$$ ZINC02859551 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -7.3066 -2.9948 0.9463 C 0 0 0 0 0 0 -5.9497 -2.3991 0.5685 C 0 0 0 0 0 0 -5.7997 -1.1672 1.2571 O 0 0 0 0 0 0 -4.6450 -0.4374 1.0662 C 0 0 0 0 0 0 -3.5790 -0.8498 0.2276 C 0 0 0 0 0 0 -2.4280 -0.0496 0.0849 C 0 0 0 0 0 0 -2.3157 1.1740 0.7841 C 0 0 0 0 0 0 -3.3834 1.5921 1.6049 C 0 0 0 0 0 0 -4.5329 0.7938 1.7493 C 0 0 0 0 0 0 -5.9411 1.3957 2.8816 Br 0 0 0 0 0 0 -1.1075 2.0520 0.6336 C 0 0 0 0 0 0 -1.2179 3.2739 0.7059 O 0 0 0 0 0 0 0.0504 1.3874 0.5007 N 0 0 0 0 0 0 1.3761 1.8623 0.3149 C 0 0 0 0 0 0 1.7236 3.2267 0.1638 C 0 0 0 0 0 0 3.0664 3.6139 -0.0231 C 0 0 0 0 0 0 4.0692 2.6174 -0.0475 C 0 0 0 0 0 0 3.7281 1.2601 0.0968 C 0 0 0 0 0 0 2.3792 0.8698 0.2762 C 0 0 0 0 0 0 1.9683 -0.4413 0.4191 O 0 0 0 0 0 0 2.9594 -1.4593 0.4068 C 0 0 0 0 0 0 3.3260 5.0060 -0.1539 N 0 0 0 0 0 0 4.4401 5.6500 -0.5371 C 0 0 0 0 0 0 5.4960 5.1108 -0.8646 O 0 0 0 0 0 0 4.3139 7.1207 -0.5540 C 0 0 0 0 0 0 5.2225 8.0882 -0.8863 C 0 0 0 0 0 0 4.5653 9.3401 -0.7234 C 0 0 0 0 0 0 3.2992 9.0478 -0.3025 C 0 0 0 0 0 0 3.1284 7.7009 -0.1940 O 0 0 0 0 0 0 -7.3701 -3.1684 2.0208 H 0 0 0 0 0 0 -8.1180 -2.3215 0.6689 H 0 0 0 0 0 0 -7.4716 -3.9464 0.4413 H 0 0 0 0 0 0 -5.9061 -2.2412 -0.5103 H 0 0 0 0 0 0 -5.1545 -3.0920 0.8479 H 0 0 0 0 0 0 -3.6226 -1.7764 -0.3235 H 0 0 0 0 0 0 -1.6406 -0.3810 -0.5774 H 0 0 0 0 0 0 -3.3237 2.5339 2.1321 H 0 0 0 0 0 0 -0.0151 0.3823 0.5500 H 0 0 0 0 0 0 0.9677 3.9959 0.1826 H 0 0 0 0 0 0 5.1124 2.8654 -0.1718 H 0 0 0 0 0 0 4.5287 0.5377 0.0663 H 0 0 0 0 0 0 2.4810 -2.4297 0.5386 H 0 0 0 0 0 0 3.4952 -1.4832 -0.5432 H 0 0 0 0 0 0 3.6732 -1.3314 1.2218 H 0 0 0 0 0 0 2.5549 5.6293 0.0351 H 0 0 0 0 0 0 6.2376 7.9025 -1.2073 H 0 0 0 0 0 0 4.9682 10.3285 -0.8929 H 0 0 0 0 0 0 2.4363 9.6470 -0.0474 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 3 1 0 0 0 2 33 1 0 0 0 2 34 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 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 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 M END > ZINC02859551 > 9.89929 > 5.6364e-05 > 1 $$$$ ZINC02868434 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -0.1979 3.4250 -1.3583 C 0 0 0 0 0 0 1.0827 2.8442 -1.2898 C 0 0 0 0 0 0 1.2270 1.4809 -0.9436 C 0 0 0 0 0 0 0.0762 0.7070 -0.6819 C 0 0 0 0 0 0 -1.2118 1.2904 -0.7307 C 0 0 0 0 0 0 -1.3400 2.6502 -1.0823 C 0 0 0 0 0 0 -2.4029 0.5567 -0.4910 N 0 0 0 0 0 0 -2.5775 -0.5162 0.2994 C 0 0 0 0 0 0 -1.6888 -1.0315 0.9737 O 0 0 0 0 0 0 -4.0032 -1.0835 0.3264 C 0 0 1 0 0 0 -4.3626 -1.0713 -0.7054 H 0 0 0 0 0 0 -4.1557 -2.5229 0.8899 C 0 0 1 0 0 0 -3.3839 -3.2175 0.5541 H 0 0 0 0 0 0 -4.2011 -2.3069 2.3998 C 0 0 0 0 0 0 -5.3588 -1.3224 2.3168 C 0 0 1 0 0 0 -5.6986 -0.9030 3.2648 H 0 0 0 0 0 0 -4.9217 -0.2767 1.2828 C 0 0 2 0 0 0 -4.4495 0.6017 1.7242 H 0 0 0 0 0 0 -6.2381 0.0357 0.6002 C 0 0 0 0 0 0 -6.4592 1.0673 -0.0273 O 0 0 0 0 0 0 -7.0436 -1.0162 0.7532 O 0 0 0 0 0 0 -6.4457 -2.0599 1.5144 C 0 0 1 0 0 0 -7.1666 -2.5912 2.1365 H 0 0 0 0 0 0 -5.6007 -3.0103 0.6275 C 0 0 0 0 0 0 2.5805 0.8365 -0.8944 C 0 0 0 0 0 0 2.7393 -0.3165 -1.2890 O 0 0 0 0 0 0 3.5324 1.5973 -0.3282 N 0 0 0 0 0 0 4.9126 1.3206 -0.1339 C 0 0 0 0 0 0 5.6197 0.3206 -0.8463 C 0 0 0 0 0 0 6.9935 0.1175 -0.6108 C 0 0 0 0 0 0 7.6746 0.9120 0.3290 C 0 0 0 0 0 0 6.9820 1.9139 1.0327 C 0 0 0 0 0 0 5.6083 2.1196 0.7996 C 0 0 0 0 0 0 9.5301 0.6379 0.6438 Br 0 0 0 0 0 0 -0.3066 4.4650 -1.6308 H 0 0 0 0 0 0 1.9476 3.4473 -1.5273 H 0 0 0 0 0 0 0.2010 -0.3414 -0.4472 H 0 0 0 0 0 0 -2.3152 3.1121 -1.1407 H 0 0 0 0 0 0 -3.2405 0.9302 -0.9099 H 0 0 0 0 0 0 -4.4434 -3.2112 2.9608 H 0 0 0 0 0 0 -3.2930 -1.8682 2.8160 H 0 0 0 0 0 0 -5.7169 -4.0418 0.9631 H 0 0 0 0 0 0 -5.8825 -2.9747 -0.4259 H 0 0 0 0 0 0 3.1903 2.4636 0.0534 H 0 0 0 0 0 0 5.1327 -0.3013 -1.5828 H 0 0 0 0 0 0 7.5268 -0.6487 -1.1538 H 0 0 0 0 0 0 7.5086 2.5233 1.7522 H 0 0 0 0 0 0 5.0954 2.8931 1.3525 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 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 22 23 1 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M END > ZINC02868434 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 > 45.3507 > 7.69081e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_24_14_13 > 15_S_22_17_14_16 > 17_S_19_10_15_18 > 22_S_21_15_24_23 $$$$ ZINC02870714 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0773 0.9824 -0.7607 C 0 0 0 0 0 0 -1.1922 1.5778 -0.6289 C 0 0 0 0 0 0 -1.3074 2.9447 -0.2819 C 0 0 0 0 0 0 -0.1338 3.7056 -0.0964 C 0 0 0 0 0 0 1.1356 3.1073 -0.2230 C 0 0 0 0 0 0 1.2506 1.7349 -0.5430 C 0 0 0 0 0 0 2.5945 1.0832 -0.6995 C 0 0 0 0 0 0 2.7689 0.2081 -1.5446 O 0 0 0 0 0 0 3.5110 1.4807 0.1992 N 0 0 0 0 0 0 4.8725 1.0949 0.3289 C 0 0 0 0 0 0 5.6196 0.4950 -0.7149 C 0 0 0 0 0 0 6.9726 0.1573 -0.5168 C 0 0 0 0 0 0 7.5934 0.4204 0.7176 C 0 0 0 0 0 0 6.8614 1.0253 1.7554 C 0 0 0 0 0 0 5.5083 1.3644 1.5606 C 0 0 0 0 0 0 9.4211 -0.0338 0.9823 Br 0 0 0 0 0 0 -2.5533 3.6173 -0.1609 N 0 0 0 0 0 0 -3.7581 3.1038 0.1486 C 0 0 0 0 0 0 -3.9588 1.9151 0.3851 O 0 0 0 0 0 0 -4.9307 4.1014 0.1997 C 0 0 1 0 0 0 -4.5926 5.0330 -0.2549 H 0 0 0 0 0 0 -6.1103 3.5586 -0.6134 C 0 0 0 0 0 0 -7.0983 3.1229 0.4490 C 0 0 0 0 0 0 -8.1094 2.4700 0.2093 O 0 0 0 0 0 0 -6.7093 3.5775 1.6384 O 0 0 0 0 0 0 -5.5415 4.3876 1.6087 C 0 0 0 0 0 0 -5.9850 5.8717 1.7094 C 0 0 0 0 0 0 -6.6382 6.2109 3.0600 C 0 0 0 0 0 0 -5.7096 5.8615 4.2302 C 0 0 0 0 0 0 -5.3030 4.3832 4.1729 C 0 0 0 0 0 0 -4.6475 4.0259 2.8273 C 0 0 0 0 0 0 0.1502 -0.0621 -1.0320 H 0 0 0 0 0 0 -2.0653 0.9679 -0.8110 H 0 0 0 0 0 0 -0.1948 4.7564 0.1467 H 0 0 0 0 0 0 2.0181 3.7164 -0.0902 H 0 0 0 0 0 0 3.1529 2.1035 0.9039 H 0 0 0 0 0 0 5.1797 0.2880 -1.6793 H 0 0 0 0 0 0 7.5367 -0.3033 -1.3143 H 0 0 0 0 0 0 7.3421 1.2273 2.7012 H 0 0 0 0 0 0 4.9646 1.8263 2.3718 H 0 0 0 0 0 0 -2.5163 4.6176 -0.2665 H 0 0 0 0 0 0 -6.5644 4.3321 -1.2311 H 0 0 0 0 0 0 -5.8455 2.7147 -1.2516 H 0 0 0 0 0 0 -5.1190 6.5198 1.5698 H 0 0 0 0 0 0 -6.6793 6.1170 0.9044 H 0 0 0 0 0 0 -7.5764 5.6627 3.1610 H 0 0 0 0 0 0 -6.8974 7.2695 3.0937 H 0 0 0 0 0 0 -6.2092 6.0724 5.1768 H 0 0 0 0 0 0 -4.8207 6.4933 4.2028 H 0 0 0 0 0 0 -6.1837 3.7566 4.3243 H 0 0 0 0 0 0 -4.6206 4.1517 4.9914 H 0 0 0 0 0 0 -4.4210 2.9585 2.8334 H 0 0 0 0 0 0 -3.6917 4.5451 2.7505 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 17 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02870714 > 20_S_18_26_22_21 > 12.179 > 0.000110279 > 1 > 20_S_18_26_22_21 $$$$ ZINC02871258 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7543 16.3877 -0.7039 C 0 0 0 0 0 0 0.4822 15.4834 -0.6273 C 0 0 0 0 0 0 0.3214 14.2070 -1.4664 C 0 0 0 0 0 0 1.6581 16.2364 -1.0704 N 0 0 1 0 0 0 3.1003 16.2510 -0.1352 S 0 0 0 0 0 0 2.7189 16.4920 1.2639 O 0 0 0 0 0 0 4.0397 17.1380 -0.8343 O 0 0 0 0 0 0 3.6885 14.5684 -0.3060 C 0 0 0 0 0 0 4.3281 14.1753 -1.4957 C 0 0 0 0 0 0 4.7673 12.8450 -1.6472 C 0 0 0 0 0 0 4.5623 11.9029 -0.6082 C 0 0 0 0 0 0 3.9337 12.3168 0.5873 C 0 0 0 0 0 0 3.4926 13.6463 0.7389 C 0 0 0 0 0 0 4.9854 10.5498 -0.6804 N 0 0 0 0 0 0 5.3245 9.8033 -1.7459 C 0 0 0 0 0 0 5.3179 10.1971 -2.9102 O 0 0 0 0 0 0 5.7262 8.3576 -1.4423 C 0 0 0 0 0 0 5.5253 8.0995 -0.0547 O 0 0 0 0 0 0 5.8141 6.8471 0.4417 C 0 0 0 0 0 0 6.3225 5.7858 -0.3455 C 0 0 0 0 0 0 6.5924 4.5349 0.2385 C 0 0 0 0 0 0 6.3595 4.3266 1.6117 C 0 0 0 0 0 0 6.6344 3.0676 2.1851 C 0 0 0 0 0 0 6.4050 2.8501 3.5565 C 0 0 0 0 0 0 5.9003 3.8906 4.3580 C 0 0 0 0 0 0 5.6242 5.1495 3.7900 C 0 0 0 0 0 0 5.8505 5.3807 2.4131 C 0 0 0 0 0 0 5.5804 6.6384 1.8195 C 0 0 0 0 0 0 4.8926 8.0949 2.8486 Br 0 0 0 0 0 0 -0.9500 16.7180 -1.7245 H 0 0 0 0 0 0 -1.6440 15.8693 -0.3452 H 0 0 0 0 0 0 -0.6246 17.2776 -0.0862 H 0 0 0 0 0 0 0.6226 15.1992 0.4176 H 0 0 0 0 0 0 -0.5428 13.6310 -1.1334 H 0 0 0 0 0 0 0.1748 14.4352 -2.5227 H 0 0 0 0 0 0 1.1921 13.5561 -1.3826 H 0 0 0 0 0 0 1.8570 16.1983 -2.0677 H 0 0 0 0 0 0 4.4830 14.8985 -2.2831 H 0 0 0 0 0 0 5.2664 12.5742 -2.5658 H 0 0 0 0 0 0 3.7785 11.6173 1.3968 H 0 0 0 0 0 0 3.0040 13.9646 1.6486 H 0 0 0 0 0 0 4.9961 10.0269 0.1856 H 0 0 0 0 0 0 6.7738 8.2219 -1.7145 H 0 0 0 0 0 0 5.1170 7.6891 -2.0526 H 0 0 0 0 0 0 6.5154 5.9038 -1.4008 H 0 0 0 0 0 0 6.9804 3.7344 -0.3752 H 0 0 0 0 0 0 7.0224 2.2624 1.5778 H 0 0 0 0 0 0 6.6164 1.8848 3.9939 H 0 0 0 0 0 0 5.7241 3.7243 5.4112 H 0 0 0 0 0 0 5.2377 5.9300 4.4282 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 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 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 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 28 2 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 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC02871258 > 7.4373 > 9.17311e-05 > 1 > 4_S_5_2_37 $$$$ ZINC02874544 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1176 -8.5049 2.0378 C 0 0 0 0 0 0 0.0481 -7.1152 2.2007 C 0 0 0 0 0 0 0.1652 -6.2704 1.0746 C 0 0 0 0 0 0 0.1435 -6.8410 -0.2201 C 0 0 0 0 0 0 -0.0213 -8.2299 -0.3820 C 0 0 0 0 0 0 -0.1565 -9.0616 0.7453 C 0 0 0 0 0 0 -0.0592 -9.0546 -2.3021 I 0 0 0 0 0 0 0.3558 -4.7942 1.2678 C 0 0 0 0 0 0 0.9829 -4.3700 2.2360 O 0 0 0 0 0 0 -0.2523 -4.0258 0.3477 N 0 0 0 0 0 0 -0.2533 -2.6110 0.2206 C 0 0 0 0 0 0 -0.0257 -1.7302 1.3081 C 0 0 0 0 0 0 -0.0559 -0.3353 1.1112 C 0 0 0 0 0 0 -0.3186 0.1831 -0.1697 C 0 0 0 0 0 0 -0.5630 -0.6800 -1.2541 C 0 0 0 0 0 0 -0.5357 -2.0747 -1.0557 C 0 0 0 0 0 0 -0.3141 1.9556 -0.4224 S 0 0 0 0 0 0 -0.8458 2.2546 -1.7599 O 0 0 0 0 0 0 -0.8690 2.5908 0.7801 O 0 0 0 0 0 0 1.3629 2.3239 -0.4371 N 0 0 2 0 0 0 2.2180 1.8607 -1.5307 C 0 0 0 0 0 0 3.0850 0.6718 -1.0708 C 0 0 0 0 0 0 4.0378 0.2168 -2.1875 C 0 0 0 0 0 0 4.9112 1.3799 -2.6858 C 0 0 0 0 0 0 4.0475 2.5673 -3.1422 C 0 0 0 0 0 0 3.0921 3.0253 -2.0285 C 0 0 0 0 0 0 -0.2105 -9.1432 2.9048 H 0 0 0 0 0 0 0.0857 -6.6929 3.1961 H 0 0 0 0 0 0 0.2681 -6.2277 -1.1002 H 0 0 0 0 0 0 -0.2811 -10.1271 0.6176 H 0 0 0 0 0 0 -0.7220 -4.5402 -0.3790 H 0 0 0 0 0 0 0.1647 -2.1004 2.3050 H 0 0 0 0 0 0 0.1162 0.3407 1.9362 H 0 0 0 0 0 0 -0.7670 -0.2656 -2.2310 H 0 0 0 0 0 0 -0.7247 -2.7250 -1.8978 H 0 0 0 0 0 0 1.7709 2.2638 0.4930 H 0 0 0 0 0 0 1.5833 1.5377 -2.3585 H 0 0 0 0 0 0 3.6705 0.9524 -0.1940 H 0 0 0 0 0 0 2.4588 -0.1680 -0.7685 H 0 0 0 0 0 0 3.4591 -0.1883 -3.0188 H 0 0 0 0 0 0 4.6703 -0.5959 -1.8283 H 0 0 0 0 0 0 5.5458 1.0443 -3.5071 H 0 0 0 0 0 0 5.5842 1.7013 -1.8895 H 0 0 0 0 0 0 3.4698 2.2839 -4.0232 H 0 0 0 0 0 0 4.6855 3.3973 -3.4477 H 0 0 0 0 0 0 2.4590 3.8343 -2.3968 H 0 0 0 0 0 0 3.6711 3.4397 -1.2020 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 8 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 6 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 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 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 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 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC02874544 > -2.83472 > 0.000100388 > 1 > 20_S_17_21_36 $$$$ ZINC02879496 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4871 -6.3934 2.9961 C 0 0 0 0 0 0 -2.7405 -6.6745 2.4179 C 0 0 0 0 0 0 -2.8297 -7.0086 1.0534 C 0 0 0 0 0 0 -1.6644 -7.0631 0.2657 C 0 0 0 0 0 0 -0.4095 -6.7827 0.8407 C 0 0 0 0 0 0 -0.3162 -6.4421 2.2080 C 0 0 0 0 0 0 1.0419 -6.1280 2.8285 C 0 0 0 0 0 0 1.4838 -4.6715 2.6215 C 0 0 0 0 0 0 2.6629 -4.3803 2.8059 O 0 0 0 0 0 0 0.5407 -3.7913 2.2380 N 0 0 0 0 0 0 0.6612 -2.4016 1.9748 C 0 0 0 0 0 0 1.6769 -1.5889 2.5374 C 0 0 0 0 0 0 1.7272 -0.2115 2.2452 C 0 0 0 0 0 0 0.7604 0.3572 1.3962 C 0 0 0 0 0 0 -0.2635 -0.4358 0.8453 C 0 0 0 0 0 0 -0.3144 -1.8127 1.1400 C 0 0 0 0 0 0 0.8547 2.0992 0.9939 S 0 0 0 0 0 0 -0.3851 2.5075 0.3177 O 0 0 0 0 0 0 1.3522 2.8163 2.1754 O 0 0 0 0 0 0 2.1175 2.1430 -0.1687 N 0 0 2 0 0 0 1.9360 1.5353 -1.4877 C 0 0 0 0 0 0 2.7015 0.2001 -1.5762 C 0 0 0 0 0 0 2.5762 -0.4180 -2.9776 C 0 0 0 0 0 0 3.0445 0.5628 -4.0652 C 0 0 0 0 0 0 2.2837 1.8959 -3.9760 C 0 0 0 0 0 0 2.4054 2.5174 -2.5754 C 0 0 0 0 0 0 -4.5234 -7.3823 0.2739 Br 0 0 0 0 0 0 -1.4320 -6.1422 4.0464 H 0 0 0 0 0 0 -3.6373 -6.6380 3.0194 H 0 0 0 0 0 0 -1.7371 -7.3236 -0.7803 H 0 0 0 0 0 0 0.4792 -6.8298 0.2266 H 0 0 0 0 0 0 1.7978 -6.7878 2.4007 H 0 0 0 0 0 0 1.0214 -6.3361 3.8987 H 0 0 0 0 0 0 -0.3582 -4.2098 2.0468 H 0 0 0 0 0 0 2.4229 -2.0002 3.2018 H 0 0 0 0 0 0 2.4992 0.4133 2.6704 H 0 0 0 0 0 0 -1.0005 0.0172 0.1978 H 0 0 0 0 0 0 -1.1048 -2.4115 0.7103 H 0 0 0 0 0 0 3.0284 1.9938 0.2591 H 0 0 0 0 0 0 0.8718 1.3449 -1.6419 H 0 0 0 0 0 0 3.7567 0.3577 -1.3482 H 0 0 0 0 0 0 2.3280 -0.5084 -0.8363 H 0 0 0 0 0 0 1.5382 -0.6992 -3.1610 H 0 0 0 0 0 0 3.1584 -1.3386 -3.0312 H 0 0 0 0 0 0 2.9041 0.1198 -5.0521 H 0 0 0 0 0 0 4.1152 0.7443 -3.9598 H 0 0 0 0 0 0 1.2308 1.7343 -4.2118 H 0 0 0 0 0 0 2.6622 2.5926 -4.7248 H 0 0 0 0 0 0 1.8160 3.4346 -2.5276 H 0 0 0 0 0 0 3.4417 2.8080 -2.3966 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 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 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 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 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02879496 > -0.478271 > 0.000111906 > 1 > 20_S_17_21_39 $$$$ ZINC02884356 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.2754 -6.0136 -0.9406 C 0 0 0 0 0 0 6.8658 -5.6335 0.3340 N 0 0 0 0 0 0 7.8693 -6.2203 1.0278 C 0 0 0 0 0 0 8.1145 -5.6078 2.1919 N 0 0 0 0 0 0 7.2426 -4.5497 2.2587 N 0 0 0 0 0 0 6.5304 -4.6016 1.1335 C 0 0 0 0 0 0 5.2585 -3.4579 0.7009 S 0 0 0 0 0 0 5.4377 -2.2817 2.0893 C 0 0 0 0 0 0 4.4893 -1.0832 2.0433 C 0 0 0 0 0 0 4.6646 -0.1585 2.8319 O 0 0 0 0 0 0 3.5126 -1.1246 1.1197 N 0 0 0 0 0 0 2.4884 -0.1830 0.8243 C 0 0 0 0 0 0 2.1150 0.8742 1.6890 C 0 0 0 0 0 0 1.0825 1.7596 1.3247 C 0 0 0 0 0 0 0.4075 1.6024 0.1008 C 0 0 0 0 0 0 0.7529 0.5266 -0.7566 C 0 0 0 0 0 0 1.7937 -0.3492 -0.3933 C 0 0 0 0 0 0 0.0955 0.3211 -1.9486 O 0 0 0 0 0 0 -1.1402 1.0183 -2.0661 C 0 0 0 0 0 0 -0.9556 2.4733 -1.6073 C 0 0 0 0 0 0 -0.5861 2.4938 -0.2332 O 0 0 0 0 0 0 8.6197 -7.4060 0.6096 C 0 0 0 0 0 0 9.1364 -7.4731 -0.7030 C 0 0 0 0 0 0 9.8377 -8.6116 -1.1388 C 0 0 0 0 0 0 10.0347 -9.6955 -0.2650 C 0 0 0 0 0 0 9.5365 -9.6348 1.0497 C 0 0 0 0 0 0 8.8386 -8.4947 1.4937 C 0 0 0 0 0 0 8.3904 -8.4776 2.7837 O 0 0 0 0 0 0 10.5120 -8.6839 -2.9150 Br 0 0 0 0 0 0 6.7559 -5.4604 -1.7476 H 0 0 0 0 0 0 6.3940 -7.0834 -1.1127 H 0 0 0 0 0 0 5.2081 -5.7916 -0.9442 H 0 0 0 0 0 0 6.4609 -1.9043 2.1085 H 0 0 0 0 0 0 5.2739 -2.8063 3.0312 H 0 0 0 0 0 0 3.5599 -1.9368 0.5218 H 0 0 0 0 0 0 2.6020 1.0288 2.6399 H 0 0 0 0 0 0 0.8110 2.5690 1.9859 H 0 0 0 0 0 0 2.0490 -1.1550 -1.0650 H 0 0 0 0 0 0 -1.4664 0.9860 -3.1057 H 0 0 0 0 0 0 -1.9058 0.5184 -1.4709 H 0 0 0 0 0 0 -0.1926 2.9750 -2.2042 H 0 0 0 0 0 0 -1.8831 3.0322 -1.7319 H 0 0 0 0 0 0 9.0002 -6.6473 -1.3849 H 0 0 0 0 0 0 10.5726 -10.5697 -0.6015 H 0 0 0 0 0 0 9.6959 -10.4639 1.7243 H 0 0 0 0 0 0 8.1841 -7.6009 3.0919 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 6 1 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 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 33 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 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 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 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 M END > ZINC02884356 > 1.68024 > 0.000154591 > 1 $$$$ ZINC02885152 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.4138 5.1078 1.8838 C 0 0 0 0 0 0 -3.3951 5.1683 0.4299 N 0 0 0 0 0 0 -4.1191 5.9457 -0.4092 C 0 0 0 0 0 0 -3.8588 5.6914 -1.6968 N 0 0 0 0 0 0 -2.8978 4.7113 -1.7066 N 0 0 0 0 0 0 -2.6514 4.4392 -0.4255 C 0 0 0 0 0 0 -1.4765 3.2486 0.1368 S 0 0 0 0 0 0 -0.9300 2.5904 -1.4793 C 0 0 0 0 0 0 0.1177 1.4793 -1.4012 C 0 0 0 0 0 0 0.4186 0.8760 -2.4271 O 0 0 0 0 0 0 0.6417 1.2306 -0.1879 N 0 0 0 0 0 0 1.6211 0.2789 0.2092 C 0 0 0 0 0 0 1.7484 0.0351 1.6028 C 0 0 0 0 0 0 2.7021 -0.8817 2.0999 C 0 0 0 0 0 0 3.5236 -1.5382 1.1722 C 0 0 0 0 0 0 3.4155 -1.3035 -0.1818 C 0 0 0 0 0 0 2.4766 -0.3985 -0.7026 C 0 0 0 0 0 0 4.3272 -2.0582 -0.8466 O 0 0 0 0 0 0 5.0146 -2.7870 0.1373 C 0 0 0 0 0 0 4.5034 -2.4482 1.4012 O 0 0 0 0 0 0 -5.1052 6.9509 -0.0080 C 0 0 0 0 0 0 -4.7717 7.8891 0.9935 C 0 0 0 0 0 0 -5.7094 8.8481 1.4167 C 0 0 0 0 0 0 -6.9910 8.8833 0.8395 C 0 0 0 0 0 0 -7.3306 7.9626 -0.1691 C 0 0 0 0 0 0 -6.3937 7.0035 -0.6011 C 0 0 0 0 0 0 -6.7660 6.1438 -1.5947 O 0 0 0 0 0 0 -5.2411 10.0919 2.7763 Br 0 0 0 0 0 0 -2.6345 5.7536 2.2885 H 0 0 0 0 0 0 -4.3837 5.4250 2.2668 H 0 0 0 0 0 0 -3.2398 4.0861 2.2219 H 0 0 0 0 0 0 -0.5169 3.4021 -2.0791 H 0 0 0 0 0 0 -1.7951 2.2035 -2.0194 H 0 0 0 0 0 0 0.2313 1.7864 0.5481 H 0 0 0 0 0 0 1.1091 0.5480 2.3062 H 0 0 0 0 0 0 2.8001 -1.0735 3.1579 H 0 0 0 0 0 0 2.4376 -0.2411 -1.7695 H 0 0 0 0 0 0 6.0775 -2.5462 0.0947 H 0 0 0 0 0 0 4.8793 -3.8548 -0.0385 H 0 0 0 0 0 0 -3.7901 7.8807 1.4426 H 0 0 0 0 0 0 -7.7105 9.6198 1.1662 H 0 0 0 0 0 0 -8.3125 7.9954 -0.6193 H 0 0 0 0 0 0 -6.0242 5.7241 -2.0187 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 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 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 32 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 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 20 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 19 20 1 0 0 0 19 38 1 0 0 0 19 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 28 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 27 1 0 0 0 27 43 1 0 0 0 M END > ZINC02885152 > 6.9844 > 0.000133153 > 1 $$$$ ZINC02885230 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6227 4.2365 8.8546 C 0 0 0 0 0 0 -2.1829 4.0335 7.4038 C 0 0 0 0 0 0 -2.4742 2.6943 7.0324 O 0 0 0 0 0 0 -2.1519 2.2829 5.7577 C 0 0 0 0 0 0 -2.4439 0.9462 5.4265 C 0 0 0 0 0 0 -2.1508 0.4345 4.1481 C 0 0 0 0 0 0 -1.5484 1.2608 3.1705 C 0 0 0 0 0 0 -1.2634 2.6031 3.4958 C 0 0 0 0 0 0 -1.5573 3.1120 4.7756 C 0 0 0 0 0 0 -1.2336 0.8312 1.8527 N 0 0 0 0 0 0 -1.1479 -0.4101 1.3425 C 0 0 0 0 0 0 -1.3347 -1.4418 1.9815 O 0 0 0 0 0 0 -0.7835 -0.5164 -0.1387 C 0 0 0 0 0 0 -0.2355 1.0481 -0.9104 S 0 0 0 0 0 0 0.1083 0.4549 -2.5363 C 0 0 0 0 0 0 -0.1476 -0.7828 -2.9589 N 0 0 0 0 0 0 0.2748 -0.8210 -4.2644 N 0 0 0 0 0 0 0.7603 0.3961 -4.5352 C 0 0 0 0 0 0 0.6589 1.2411 -3.4824 N 0 0 0 0 0 0 1.0301 2.6447 -3.3825 C 0 0 0 0 0 0 1.3090 0.7300 -5.8509 C 0 0 0 0 0 0 2.5487 1.4011 -5.9359 C 0 0 0 0 0 0 3.0853 1.7577 -7.1860 C 0 0 0 0 0 0 2.3904 1.4428 -8.3671 C 0 0 0 0 0 0 1.1608 0.7619 -8.2961 C 0 0 0 0 0 0 0.6212 0.3971 -7.0471 C 0 0 0 0 0 0 -0.5661 -0.2775 -7.0324 O 0 0 0 0 0 0 4.7493 2.6732 -7.2739 Br 0 0 0 0 0 0 -3.6916 4.0541 8.9667 H 0 0 0 0 0 0 -2.0951 3.5533 9.5205 H 0 0 0 0 0 0 -2.4186 5.2543 9.1868 H 0 0 0 0 0 0 -1.1134 4.2298 7.3138 H 0 0 0 0 0 0 -2.7163 4.7325 6.7577 H 0 0 0 0 0 0 -2.9015 0.3037 6.1642 H 0 0 0 0 0 0 -2.4053 -0.5942 3.9436 H 0 0 0 0 0 0 -0.8098 3.2579 2.7665 H 0 0 0 0 0 0 -1.3168 4.1438 4.9789 H 0 0 0 0 0 0 -0.9884 1.5544 1.1926 H 0 0 0 0 0 0 -1.6535 -0.8985 -0.6738 H 0 0 0 0 0 0 0.0064 -1.2616 -0.2414 H 0 0 0 0 0 0 2.0369 2.7302 -2.9733 H 0 0 0 0 0 0 0.9950 3.1197 -4.3629 H 0 0 0 0 0 0 0.3353 3.1741 -2.7303 H 0 0 0 0 0 0 3.0988 1.6446 -5.0396 H 0 0 0 0 0 0 2.8032 1.7181 -9.3265 H 0 0 0 0 0 0 0.6311 0.5117 -9.2041 H 0 0 0 0 0 0 -0.7271 -0.7252 -6.2079 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 3 1 0 0 0 2 32 1 0 0 0 2 33 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 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 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 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC02885230 > -7.77926 > 7.61592e-05 > 1 $$$$ ZINC02900145 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 7.0980 1.1594 -0.6338 C 0 0 0 0 0 0 6.0706 2.2860 -0.7982 C 0 0 0 0 0 0 4.6342 1.8210 -0.5187 C 0 0 0 0 0 0 3.6108 2.9517 -0.6846 C 0 0 0 0 0 0 2.3118 2.4528 -0.4122 O 0 0 0 0 0 0 1.2658 3.2794 -0.5016 C 0 0 0 0 0 0 1.3432 4.4692 -0.8017 O 0 0 0 0 0 0 0.1289 2.5542 -0.1896 N 0 0 0 0 0 0 -1.2167 3.0001 -0.1312 C 0 0 0 0 0 0 -1.6666 4.2056 -0.7255 C 0 0 0 0 0 0 -3.0221 4.5788 -0.6343 C 0 0 0 0 0 0 -3.9312 3.7472 0.0448 C 0 0 0 0 0 0 -3.4988 2.5434 0.6308 C 0 0 0 0 0 0 -2.1437 2.1697 0.5369 C 0 0 0 0 0 0 -5.6455 4.2411 0.2064 S 0 0 0 0 0 0 -5.9661 5.2822 -0.7806 O 0 0 0 0 0 0 -6.4842 3.0460 0.3727 O 0 0 0 0 0 0 -5.6770 5.0118 1.7403 N 0 0 0 0 0 0 -4.7970 5.9098 2.2112 C 0 0 0 0 0 0 -4.4755 7.0660 1.4685 C 0 0 0 0 0 0 -3.5427 7.9941 1.9698 C 0 0 0 0 0 0 -2.9290 7.7728 3.2176 C 0 0 0 0 0 0 -3.2508 6.6225 3.9637 C 0 0 0 0 0 0 -4.1826 5.6922 3.4640 C 0 0 0 0 0 0 -4.6153 3.9753 4.5835 I 0 0 0 0 0 0 8.1067 1.5197 -0.8387 H 0 0 0 0 0 0 7.0897 0.7604 0.3811 H 0 0 0 0 0 0 6.8960 0.3357 -1.3194 H 0 0 0 0 0 0 6.1350 2.6862 -1.8111 H 0 0 0 0 0 0 6.3267 3.1070 -0.1270 H 0 0 0 0 0 0 4.5694 1.4225 0.4946 H 0 0 0 0 0 0 4.3775 1.0017 -1.1914 H 0 0 0 0 0 0 3.6469 3.3487 -1.7004 H 0 0 0 0 0 0 3.8401 3.7727 -0.0034 H 0 0 0 0 0 0 0.3189 1.6012 0.0748 H 0 0 0 0 0 0 -0.9946 4.8592 -1.2612 H 0 0 0 0 0 0 -3.3687 5.5005 -1.0787 H 0 0 0 0 0 0 -4.2093 1.9163 1.1495 H 0 0 0 0 0 0 -1.8227 1.2431 0.9903 H 0 0 0 0 0 0 -6.0331 4.3826 2.4426 H 0 0 0 0 0 0 -4.9472 7.2517 0.5136 H 0 0 0 0 0 0 -3.3011 8.8774 1.3960 H 0 0 0 0 0 0 -2.2127 8.4849 3.6022 H 0 0 0 0 0 0 -2.7794 6.4497 4.9200 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 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 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 35 1 0 0 0 9 14 2 0 0 0 9 10 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 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 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 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 M END > ZINC02900145 > -26.6274 > 4.63759e-05 > 1 $$$$ ZINC02932470 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 0.5872 7.5510 4.6490 C 0 0 0 0 0 0 0.5691 7.1499 3.2991 C 0 0 0 0 0 0 1.0887 5.8946 2.9171 C 0 0 0 0 0 0 1.6595 5.0583 3.9049 C 0 0 0 0 0 0 1.6791 5.4609 5.2543 C 0 0 0 0 0 0 1.1327 6.7035 5.6362 C 0 0 0 0 0 0 1.1469 7.1301 7.1014 C 0 0 0 0 0 0 -0.2058 7.3470 7.6804 N 0 0 0 0 0 0 -0.6502 8.6471 7.7043 C 0 0 0 0 0 0 0.0101 9.6299 7.3605 O 0 0 0 0 0 0 -2.0264 8.8153 8.1762 C 0 0 0 0 0 0 -2.8121 7.7869 8.5492 C 0 0 0 0 0 0 -4.1225 8.1450 8.9722 C 0 0 0 0 0 0 -4.2965 9.5090 8.9007 C 0 0 0 0 0 0 -2.8560 10.3374 8.3162 S 0 0 0 0 0 0 -2.2499 6.5013 8.4784 N 0 0 0 0 0 0 -2.8082 5.7069 8.7545 H 0 0 0 0 0 0 -0.9731 6.2453 8.0661 C 0 0 0 0 0 0 -0.5100 4.6418 8.1143 S 0 0 0 0 0 0 1.0652 5.4860 1.4726 C 0 0 0 0 0 0 1.1151 6.3169 0.5681 O 0 0 0 0 0 0 0.9163 4.1774 1.2494 N 0 0 0 0 0 0 0.8351 3.5784 -0.0717 C 0 0 0 0 0 0 0.9729 2.0685 -0.0080 C 0 0 0 0 0 0 2.0617 1.4818 0.6916 C 0 0 0 0 0 0 2.2027 0.0770 0.7634 C 0 0 0 0 0 0 1.2353 -0.7110 0.1208 C 0 0 0 0 0 0 0.1789 -0.1458 -0.5627 C 0 0 0 0 0 0 0.0156 1.2458 -0.6497 C 0 0 0 0 0 0 -0.6000 -1.1256 -1.0865 O 0 0 0 0 0 0 0.0035 -2.3374 -0.7113 C 0 0 0 0 0 0 1.1535 -2.0633 0.0475 O 0 0 0 0 0 0 0.1899 8.5194 4.9169 H 0 0 0 0 0 0 0.1548 7.8103 2.5499 H 0 0 0 0 0 0 2.0942 4.1059 3.6396 H 0 0 0 0 0 0 2.1090 4.8055 5.9986 H 0 0 0 0 0 0 1.7067 6.4054 7.6939 H 0 0 0 0 0 0 1.7760 8.0195 7.1686 H 0 0 0 0 0 0 -4.8647 7.4308 9.3002 H 0 0 0 0 0 0 -5.1768 10.0851 9.1513 H 0 0 0 0 0 0 0.8162 3.5718 2.0479 H 0 0 0 0 0 0 1.6268 3.9745 -0.7109 H 0 0 0 0 0 0 -0.1135 3.8588 -0.5327 H 0 0 0 0 0 0 2.7984 2.1110 1.1706 H 0 0 0 0 0 0 3.0270 -0.3797 1.2909 H 0 0 0 0 0 0 -0.8203 1.6641 -1.1907 H 0 0 0 0 0 0 0.2799 -2.9000 -1.6038 H 0 0 0 0 0 0 -0.6958 -2.9258 -0.1162 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M END > ZINC02932470 > 9.24476 > 0.000102605 > 1 $$$$ ZINC02938424 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3550 -1.0702 -1.0823 C 0 0 0 0 0 0 -2.1711 -0.3124 -1.0009 C 0 0 0 0 0 0 -2.2144 1.0245 -0.5421 C 0 0 0 0 0 0 -3.4572 1.5973 -0.1975 C 0 0 0 0 0 0 -4.6471 0.8481 -0.2909 C 0 0 0 0 0 0 -4.5878 -0.4943 -0.7229 C 0 0 0 0 0 0 -5.8111 1.4318 0.0417 N 0 0 0 0 0 0 -7.3818 1.1709 -0.6154 S 0 0 0 0 0 0 -7.7803 -0.1823 -0.2014 O 0 0 0 0 0 0 -8.1520 2.3578 -0.2195 O 0 0 0 0 0 0 -7.1030 1.2132 -2.3854 C 0 0 0 0 0 0 -6.8662 2.4497 -3.0175 C 0 0 0 0 0 0 -6.6246 2.4877 -4.4062 C 0 0 0 0 0 0 -6.6213 1.2926 -5.1537 C 0 0 0 0 0 0 -6.8611 0.0580 -4.5170 C 0 0 0 0 0 0 -7.1029 0.0158 -3.1286 C 0 0 0 0 0 0 -6.2919 1.3452 -7.0254 Br 0 0 0 0 0 0 -0.9709 1.8587 -0.4593 C 0 0 0 0 0 0 -1.0070 3.0729 -0.6443 O 0 0 0 0 0 0 0.1416 1.2044 -0.1086 N 0 0 0 0 0 0 1.4398 1.8429 0.0586 C 0 0 0 0 0 0 2.5067 0.8143 0.4665 C 0 0 0 0 0 0 3.8675 1.4447 0.7108 C 0 0 0 0 0 0 4.3815 1.5686 1.9501 C 0 0 0 0 0 0 5.7517 2.1495 2.2518 C 0 0 0 0 0 0 6.6365 2.2421 0.9977 C 0 0 0 0 0 0 5.8436 2.7857 -0.1969 C 0 0 0 0 0 0 4.6387 1.8868 -0.5284 C 0 0 0 0 0 0 -3.3205 -2.0952 -1.4222 H 0 0 0 0 0 0 -1.2363 -0.7640 -1.3008 H 0 0 0 0 0 0 -3.4839 2.6270 0.1320 H 0 0 0 0 0 0 -5.4822 -1.0977 -0.7773 H 0 0 0 0 0 0 -5.7447 2.3121 0.5258 H 0 0 0 0 0 0 -6.8707 3.3577 -2.4320 H 0 0 0 0 0 0 -6.4407 3.4307 -4.9000 H 0 0 0 0 0 0 -6.8585 -0.8541 -5.0959 H 0 0 0 0 0 0 -7.2868 -0.9249 -2.6301 H 0 0 0 0 0 0 0.0614 0.2181 0.0776 H 0 0 0 0 0 0 1.7125 2.3382 -0.8745 H 0 0 0 0 0 0 1.3609 2.6234 0.8181 H 0 0 0 0 0 0 2.1866 0.3006 1.3743 H 0 0 0 0 0 0 2.6135 0.0467 -0.3012 H 0 0 0 0 0 0 3.8044 1.2523 2.8074 H 0 0 0 0 0 0 5.6101 3.1389 2.6884 H 0 0 0 0 0 0 6.2442 1.5374 3.0081 H 0 0 0 0 0 0 7.5040 2.8721 1.1982 H 0 0 0 0 0 0 7.0251 1.2531 0.7503 H 0 0 0 0 0 0 5.4928 3.7924 0.0354 H 0 0 0 0 0 0 6.4896 2.8801 -1.0706 H 0 0 0 0 0 0 4.9780 0.9904 -1.0488 H 0 0 0 0 0 0 3.9801 2.4158 -1.2167 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 18 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 7 8 1 0 0 0 7 33 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 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 2 0 0 0 18 20 1 0 0 0 20 21 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 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02938424 > -18.4116 > 4.70632e-05 > 1 $$$$ ZINC03012352 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0722 -2.8312 0.7353 C 0 0 0 0 0 0 -1.1528 -2.1874 1.3673 C 0 0 0 0 0 0 -1.1207 -0.7940 1.5713 C 0 0 0 0 0 0 -0.0149 -0.0311 1.1362 C 0 0 0 0 0 0 1.0755 -0.6884 0.5172 C 0 0 0 0 0 0 1.0432 -2.0825 0.3142 C 0 0 0 0 0 0 0.0031 1.4512 1.3750 C 0 0 0 0 0 0 -0.5040 1.9318 2.3876 O 0 0 0 0 0 0 0.5821 2.1736 0.4000 N 0 0 0 0 0 0 0.6360 3.5705 0.3276 C 0 0 0 0 0 0 1.8180 4.1568 0.0092 C 0 0 0 0 0 0 2.0945 5.5831 -0.2380 C 0 0 0 0 0 0 1.3341 6.3257 -1.1694 C 0 0 0 0 0 0 1.5757 7.7008 -1.3508 C 0 0 0 0 0 0 2.5817 8.3421 -0.6052 C 0 0 0 0 0 0 3.3577 7.6045 0.3078 C 0 0 0 0 0 0 3.1189 6.2276 0.4858 C 0 0 0 0 0 0 2.8767 10.2076 -0.8225 Br 0 0 0 0 0 0 -0.5988 4.3268 0.5606 C 0 0 0 0 0 0 -1.6984 4.0290 0.0999 O 0 0 0 0 0 0 -0.4250 5.3953 1.3394 N 0 0 0 0 0 0 -1.4445 6.3363 1.7713 C 0 0 2 0 0 0 -2.1917 5.8335 2.3876 H 0 0 0 0 0 0 -2.0803 7.1304 0.6062 C 0 0 0 0 0 0 -2.0938 8.6328 0.9396 C 0 0 0 0 0 0 -0.8152 8.9604 1.7113 C 0 0 0 0 0 0 -0.5874 7.5521 2.8219 S 0 0 0 0 0 0 -1.3854 7.7750 4.0320 O 0 0 0 0 0 0 0.8403 7.2052 2.8821 O 0 0 0 0 0 0 -0.0959 -3.9006 0.5823 H 0 0 0 0 0 0 -2.0057 -2.7613 1.7003 H 0 0 0 0 0 0 -1.9502 -0.3040 2.0634 H 0 0 0 0 0 0 1.9509 -0.1370 0.2071 H 0 0 0 0 0 0 1.8777 -2.5811 -0.1579 H 0 0 0 0 0 0 0.9832 1.6587 -0.3644 H 0 0 0 0 0 0 2.6792 3.5170 -0.1201 H 0 0 0 0 0 0 0.5527 5.8445 -1.7406 H 0 0 0 0 0 0 0.9866 8.2675 -2.0567 H 0 0 0 0 0 0 4.1263 8.0995 0.8832 H 0 0 0 0 0 0 3.7060 5.6773 1.2073 H 0 0 0 0 0 0 0.4994 5.5814 1.7190 H 0 0 0 0 0 0 -1.4941 6.9930 -0.3030 H 0 0 0 0 0 0 -3.0819 6.7620 0.3809 H 0 0 0 0 0 0 -2.9527 8.8430 1.5792 H 0 0 0 0 0 0 -2.2011 9.2474 0.0455 H 0 0 0 0 0 0 -0.8716 9.8730 2.3025 H 0 0 0 0 0 0 0.0577 9.0048 1.0622 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 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 M END > ZINC03012352 > 22_S_27_21_24_23 > -57.999 > 0.000114082 > 1 > 22_S_27_21_24_23 $$$$ ZINC03012878 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -6.9796 -3.5656 -2.9789 C 0 0 0 0 0 0 -7.1934 -2.1443 -3.5137 C 0 0 1 0 0 0 -7.0056 -1.4258 -2.7144 H 0 0 0 0 0 0 -6.2582 -1.8309 -4.6835 C 0 0 0 0 0 0 -6.7377 -1.9907 -6.0104 C 0 0 0 0 0 0 -5.8740 -1.7085 -7.0764 C 0 0 0 0 0 0 -4.5812 -1.2892 -6.8660 C 0 0 0 0 0 0 -4.0656 -1.1221 -5.5737 C 0 0 0 0 0 0 -4.9138 -1.3871 -4.4628 C 0 0 0 0 0 0 -4.4304 -1.2733 -3.1259 N 0 0 0 0 0 0 -3.4528 -0.4819 -2.6491 C 0 0 0 0 0 0 -2.8629 0.3760 -3.3043 O 0 0 0 0 0 0 -3.1799 -0.6344 -1.1849 C 0 0 0 0 0 0 -3.2795 -1.8295 -0.4237 C 0 0 0 0 0 0 -2.9150 -1.6281 0.8339 N 0 0 0 0 0 0 -2.5763 -0.3136 0.9026 N 0 0 0 0 0 0 -2.6860 0.3064 -0.3289 C 0 0 0 0 0 0 -2.3024 1.6380 -0.4689 N 0 0 0 0 0 0 -1.3597 2.1779 0.4995 C 0 0 1 0 0 0 -1.4167 3.2641 0.4160 H 0 0 0 0 0 0 -1.8037 1.7987 1.9240 C 0 0 0 0 0 0 -2.0271 0.2776 2.1232 C 0 0 1 0 0 0 -1.0528 -0.1866 2.2753 H 0 0 0 0 0 0 -2.8890 0.0104 3.3762 C 0 0 0 0 0 0 -2.9394 -1.2860 3.6830 F 0 0 0 0 0 0 -2.3486 0.6446 4.4186 F 0 0 0 0 0 0 -4.1315 0.4673 3.2066 F 0 0 0 0 0 0 0.0519 1.7739 0.1930 C 0 0 0 0 0 0 1.2045 2.4857 0.0097 C 0 0 0 0 0 0 2.2310 1.5349 -0.2485 C 0 0 0 0 0 0 1.6293 0.3100 -0.2022 C 0 0 0 0 0 0 0.3030 0.4388 0.0691 O 0 0 0 0 0 0 -3.9641 -1.0990 -8.0598 O 0 0 0 0 0 0 -4.9240 -1.3993 -9.0399 C 0 0 0 0 0 0 -6.1153 -1.7940 -8.4087 O 0 0 0 0 0 0 -8.5616 -2.0062 -3.8308 O 0 0 0 0 0 0 -5.9525 -3.7167 -2.6473 H 0 0 0 0 0 0 -7.6306 -3.7668 -2.1271 H 0 0 0 0 0 0 -7.1884 -4.3151 -3.7430 H 0 0 0 0 0 0 -7.7435 -2.3178 -6.2214 H 0 0 0 0 0 0 -3.0396 -0.8059 -5.4574 H 0 0 0 0 0 0 -4.9219 -1.8078 -2.4302 H 0 0 0 0 0 0 -3.5873 -2.8178 -0.7331 H 0 0 0 0 0 0 -2.1860 1.9388 -1.4300 H 0 0 0 0 0 0 -1.0932 2.1769 2.6595 H 0 0 0 0 0 0 -2.7438 2.3133 2.1260 H 0 0 0 0 0 0 1.2962 3.5612 0.0533 H 0 0 0 0 0 0 3.2767 1.7225 -0.4456 H 0 0 0 0 0 0 1.9770 -0.7050 -0.3331 H 0 0 0 0 0 0 -5.1095 -0.5154 -9.6515 H 0 0 0 0 0 0 -4.5591 -2.2074 -9.6750 H 0 0 0 0 0 0 -8.7828 -2.6247 -4.5093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 35 1 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 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 36 52 1 0 0 0 M END > ZINC03012878 > 2_S_36_4_1_3 > 19_S_18_28_21_20 > 22_S_16_24_21_23 > 26.2906 > 8.42384e-05 > 1 > 2_S_36_4_1_3 > 19_S_18_28_21_20 > 22_S_16_24_21_23 $$$$ ZINC03018660 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 18.7465 -1.2414 -0.1032 C 0 0 0 0 0 0 18.0580 -2.5894 -0.3341 C 0 0 0 0 0 0 16.6535 -2.4091 -0.2867 O 0 0 0 0 0 0 15.8435 -3.4705 -0.4685 C 0 0 0 0 0 0 16.2575 -4.6132 -0.6715 O 0 0 0 0 0 0 14.3953 -3.1186 -0.3953 C 0 0 0 0 0 0 13.4281 -4.1319 -0.5838 C 0 0 0 0 0 0 12.0529 -3.8340 -0.5243 C 0 0 0 0 0 0 11.6229 -2.5115 -0.2801 C 0 0 0 0 0 0 12.5833 -1.4960 -0.0819 C 0 0 0 0 0 0 13.9581 -1.7959 -0.1418 C 0 0 0 0 0 0 10.2316 -2.2019 -0.1975 N 0 0 0 0 0 0 9.6820 -1.7802 1.0239 C 0 0 0 0 0 0 8.3769 -1.4884 0.9045 C 0 0 0 0 0 0 7.7714 -1.7185 -0.7258 S 0 0 0 0 0 0 9.3628 -2.2220 -1.2575 C 0 0 0 0 0 0 9.6615 -2.6203 -2.8513 S 0 0 0 0 0 0 7.4412 -1.0371 1.9408 C 0 0 0 0 0 0 7.7370 -0.8816 3.1253 O 0 0 0 0 0 0 6.1981 -0.7960 1.5045 N 0 0 0 0 0 0 5.1063 -0.3422 2.3497 C 0 0 0 0 0 0 3.7863 -0.3672 1.6026 C 0 0 0 0 0 0 3.3615 -1.5558 0.9502 C 0 0 0 0 0 0 2.1377 -1.5950 0.2434 C 0 0 0 0 0 0 1.3632 -0.4251 0.2117 C 0 0 0 0 0 0 1.7702 0.7299 0.8464 C 0 0 0 0 0 0 2.9801 0.7958 1.5552 C 0 0 0 0 0 0 0.8426 1.7023 0.6599 O 0 0 0 0 0 0 -0.1730 1.1200 -0.1168 C 0 0 0 0 0 0 0.1670 -0.2148 -0.3929 O 0 0 0 0 0 0 10.4320 -1.7172 2.1909 N 0 0 0 0 0 0 18.4600 -0.5192 -0.8680 H 0 0 0 0 0 0 18.4797 -0.8265 0.8690 H 0 0 0 0 0 0 19.8306 -1.3497 -0.1348 H 0 0 0 0 0 0 18.3657 -3.3055 0.4294 H 0 0 0 0 0 0 18.3464 -2.9984 -1.3037 H 0 0 0 0 0 0 13.7399 -5.1489 -0.7785 H 0 0 0 0 0 0 11.3312 -4.6251 -0.6705 H 0 0 0 0 0 0 12.2645 -0.4823 0.1160 H 0 0 0 0 0 0 14.6702 -0.9972 0.0083 H 0 0 0 0 0 0 5.9971 -0.9206 0.5252 H 0 0 0 0 0 0 5.3250 0.6644 2.7106 H 0 0 0 0 0 0 5.0240 -0.9835 3.2295 H 0 0 0 0 0 0 3.9722 -2.4462 0.9968 H 0 0 0 0 0 0 1.8036 -2.4932 -0.2546 H 0 0 0 0 0 0 3.2770 1.7126 2.0431 H 0 0 0 0 0 0 -0.2807 1.6712 -1.0517 H 0 0 0 0 0 0 -1.1158 1.1513 0.4308 H 0 0 0 0 0 0 9.9986 -1.4686 3.0757 H 0 0 0 0 0 0 11.3925 -2.0351 2.2349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 16 1 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 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 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 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03018660 > 62.9216 > 8.86683e-05 > 1 $$$$ ZINC03022538 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.4140 3.2564 -1.0084 C 0 0 0 0 0 0 6.7260 3.6594 -1.3249 C 0 0 0 0 0 0 7.2030 4.9106 -0.8943 C 0 0 0 0 0 0 6.3683 5.7580 -0.1438 C 0 0 0 0 0 0 5.0556 5.3583 0.1745 C 0 0 0 0 0 0 4.5639 4.1041 -0.2648 C 0 0 0 0 0 0 3.2595 3.6228 0.0303 N 0 0 0 0 0 0 2.1742 4.3021 0.4392 C 0 0 0 0 0 0 2.1018 5.5241 0.5336 O 0 0 0 0 0 0 0.9589 3.4539 0.6826 C 0 0 0 0 0 0 1.0650 2.1632 1.2524 C 0 0 0 0 0 0 -0.0917 1.3924 1.4861 C 0 0 0 0 0 0 -1.3668 1.8996 1.1672 C 0 0 0 0 0 0 -1.4797 3.1974 0.6178 C 0 0 0 0 0 0 -0.3224 3.9673 0.3819 C 0 0 0 0 0 0 -3.0692 3.9234 0.1887 S 0 0 0 0 0 0 -4.1515 3.2385 0.9088 O 0 0 0 0 0 0 -2.9539 5.3875 0.2388 O 0 0 0 0 0 0 -3.2365 3.5231 -1.4732 N 0 0 1 0 0 0 -3.5541 2.1438 -1.8504 C 0 0 0 0 0 0 -2.6351 1.7239 -3.0147 C 0 0 0 0 0 0 -2.6224 0.2045 -3.2499 C 0 0 0 0 0 0 -3.7232 -0.3316 -4.1828 C 0 0 0 0 0 0 -5.1192 0.2990 -4.0330 C 0 0 0 0 0 0 -5.5357 0.6442 -2.5936 C 0 0 0 0 0 0 -5.0605 2.0387 -2.1518 C 0 0 0 0 0 0 -2.4485 1.1155 1.3869 F 0 0 0 0 0 0 8.9755 5.4510 -1.3215 Br 0 0 0 0 0 0 5.0689 2.2918 -1.3510 H 0 0 0 0 0 0 7.3709 3.0105 -1.8990 H 0 0 0 0 0 0 6.7370 6.7167 0.1904 H 0 0 0 0 0 0 4.4489 6.0315 0.7620 H 0 0 0 0 0 0 3.1049 2.6404 -0.1225 H 0 0 0 0 0 0 2.0279 1.7577 1.5298 H 0 0 0 0 0 0 -0.0090 0.4055 1.9179 H 0 0 0 0 0 0 -0.4274 4.9602 -0.0344 H 0 0 0 0 0 0 -3.8595 4.2007 -1.9084 H 0 0 0 0 0 0 -3.3372 1.5004 -0.9965 H 0 0 0 0 0 0 -2.8872 2.2577 -3.9320 H 0 0 0 0 0 0 -1.6156 2.0243 -2.7675 H 0 0 0 0 0 0 -2.6717 -0.3124 -2.2905 H 0 0 0 0 0 0 -1.6588 -0.0789 -3.6749 H 0 0 0 0 0 0 -3.8009 -1.4089 -4.0289 H 0 0 0 0 0 0 -3.4057 -0.2107 -5.2195 H 0 0 0 0 0 0 -5.8473 -0.3944 -4.4564 H 0 0 0 0 0 0 -5.1858 1.1932 -4.6544 H 0 0 0 0 0 0 -5.2096 -0.1243 -1.8915 H 0 0 0 0 0 0 -6.6255 0.6406 -2.5489 H 0 0 0 0 0 0 -5.6105 2.3104 -1.2487 H 0 0 0 0 0 0 -5.3490 2.7740 -2.9040 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 28 1 0 0 0 4 5 2 0 0 0 4 31 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 15 2 0 0 0 10 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 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 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 37 1 0 0 0 20 26 1 0 0 0 20 21 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 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03022538 > 13.2621 > 9.71571e-05 > 1 > 19_R_16_20_37 $$$$ ZINC03022552 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.9847 1.1794 -1.3069 C 0 0 0 0 0 0 -0.5852 1.7989 -1.1604 C 0 0 1 0 0 0 -0.0247 1.5093 -2.0511 H 0 0 0 0 0 0 -0.6295 3.3393 -1.1384 C 0 0 0 0 0 0 0.7784 3.9457 -1.0312 C 0 0 0 0 0 0 1.5180 3.4157 0.2060 C 0 0 0 0 0 0 1.5805 1.8785 0.2096 C 0 0 0 0 0 0 0.1871 1.2361 0.0549 C 0 0 1 0 0 0 0.3236 0.1653 -0.1107 H 0 0 0 0 0 0 -0.5937 1.4054 1.2843 N 0 0 1 0 0 0 -0.8798 0.0948 2.3572 S 0 0 0 0 0 0 -1.7938 0.6142 3.3843 O 0 0 0 0 0 0 -1.2549 -1.0710 1.5449 O 0 0 0 0 0 0 0.7260 -0.1702 3.1245 C 0 0 0 0 0 0 1.0030 0.4919 4.3385 C 0 0 0 0 0 0 2.2507 0.3273 4.9811 C 0 0 0 0 0 0 3.2114 -0.5368 4.4039 C 0 0 0 0 0 0 2.9358 -1.1957 3.1889 C 0 0 0 0 0 0 1.6984 -1.0139 2.5408 C 0 0 0 0 0 0 1.4864 -1.6415 1.3603 F 0 0 0 0 0 0 2.5120 1.0280 6.2843 C 0 0 0 0 0 0 1.5821 1.2803 7.0451 O 0 0 0 0 0 0 3.7857 1.4147 6.4709 N 0 0 0 0 0 0 4.3718 2.0740 7.5856 C 0 0 0 0 0 0 5.6307 2.6828 7.3891 C 0 0 0 0 0 0 6.2803 3.3403 8.4519 C 0 0 0 0 0 0 5.6808 3.3886 9.7235 C 0 0 0 0 0 0 4.4325 2.7756 9.9330 C 0 0 0 0 0 0 3.7800 2.1172 8.8724 C 0 0 0 0 0 0 6.5612 4.2756 11.1568 Br 0 0 0 0 0 0 -2.6376 1.4606 -0.4799 H 0 0 0 0 0 0 -2.4649 1.5005 -2.2310 H 0 0 0 0 0 0 -1.9304 0.0903 -1.3220 H 0 0 0 0 0 0 -1.2413 3.6789 -0.3015 H 0 0 0 0 0 0 -1.1177 3.7087 -2.0410 H 0 0 0 0 0 0 0.7108 5.0335 -0.9873 H 0 0 0 0 0 0 1.3485 3.7096 -1.9309 H 0 0 0 0 0 0 1.0172 3.7678 1.1084 H 0 0 0 0 0 0 2.5275 3.8271 0.2374 H 0 0 0 0 0 0 2.0763 1.5235 1.1127 H 0 0 0 0 0 0 2.2083 1.5517 -0.6209 H 0 0 0 0 0 0 -0.5019 2.3017 1.7551 H 0 0 0 0 0 0 0.2462 1.1265 4.7798 H 0 0 0 0 0 0 4.1596 -0.7166 4.8908 H 0 0 0 0 0 0 3.6719 -1.8516 2.7469 H 0 0 0 0 0 0 4.3955 1.2415 5.6897 H 0 0 0 0 0 0 6.1100 2.6597 6.4213 H 0 0 0 0 0 0 7.2404 3.8099 8.2959 H 0 0 0 0 0 0 3.9753 2.8089 10.9110 H 0 0 0 0 0 0 2.8284 1.6486 9.0757 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 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 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 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022552 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 4.08962 > 4.93314e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > 10_S_11_8_42 $$$$ ZINC03022555 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.9051 5.4230 -0.0010 C 0 0 0 0 0 0 2.7075 4.8764 -1.1922 C 0 0 2 0 0 0 3.7239 5.2587 -1.0795 H 0 0 0 0 0 0 2.1814 5.4082 -2.5399 C 0 0 0 0 0 0 3.0292 4.9017 -3.7168 C 0 0 0 0 0 0 3.0872 3.3673 -3.7334 C 0 0 0 0 0 0 3.6144 2.8068 -2.4018 C 0 0 0 0 0 0 2.8178 3.3332 -1.1920 C 0 0 2 0 0 0 3.3525 3.0310 -0.2892 H 0 0 0 0 0 0 1.4924 2.7072 -1.1587 N 0 0 1 0 0 0 1.1973 1.3481 -0.1525 S 0 0 0 0 0 0 -0.1526 0.8653 -0.4729 O 0 0 0 0 0 0 2.3605 0.4568 -0.2767 O 0 0 0 0 0 0 1.1738 2.0511 1.4992 C 0 0 0 0 0 0 2.1767 1.6769 2.4161 C 0 0 0 0 0 0 2.1825 2.2078 3.7251 C 0 0 0 0 0 0 1.1825 3.1372 4.0973 C 0 0 0 0 0 0 0.1851 3.5157 3.1756 C 0 0 0 0 0 0 0.1760 2.9761 1.8745 C 0 0 0 0 0 0 -0.7759 3.3809 0.9998 F 0 0 0 0 0 0 3.2755 1.8187 4.6771 C 0 0 0 0 0 0 4.4118 1.6165 4.2584 O 0 0 0 0 0 0 2.8766 1.6488 5.9491 N 0 0 0 0 0 0 3.6452 1.3064 7.0946 C 0 0 0 0 0 0 2.9450 0.8366 8.2274 C 0 0 0 0 0 0 3.6382 0.4945 9.4048 C 0 0 0 0 0 0 5.0375 0.6262 9.4632 C 0 0 0 0 0 0 5.7434 1.1034 8.3443 C 0 0 0 0 0 0 5.0535 1.4464 7.1652 C 0 0 0 0 0 0 5.9706 0.1664 11.0551 Br 0 0 0 0 0 0 2.2899 5.0367 0.9431 H 0 0 0 0 0 0 1.9678 6.5107 0.0418 H 0 0 0 0 0 0 0.8493 5.1625 -0.0693 H 0 0 0 0 0 0 1.1442 5.1021 -2.6827 H 0 0 0 0 0 0 2.1809 6.4988 -2.5364 H 0 0 0 0 0 0 2.6148 5.2666 -4.6574 H 0 0 0 0 0 0 4.0393 5.3077 -3.6471 H 0 0 0 0 0 0 2.0914 2.9647 -3.9253 H 0 0 0 0 0 0 3.7178 3.0253 -4.5545 H 0 0 0 0 0 0 4.6617 3.0895 -2.2885 H 0 0 0 0 0 0 3.6001 1.7157 -2.4214 H 0 0 0 0 0 0 0.7047 3.3522 -1.1704 H 0 0 0 0 0 0 2.9437 0.9783 2.1098 H 0 0 0 0 0 0 1.1837 3.5847 5.0815 H 0 0 0 0 0 0 -0.5726 4.2326 3.4574 H 0 0 0 0 0 0 1.8835 1.7307 6.0908 H 0 0 0 0 0 0 1.8707 0.7255 8.2052 H 0 0 0 0 0 0 3.0995 0.1296 10.2668 H 0 0 0 0 0 0 6.8174 1.2080 8.3918 H 0 0 0 0 0 0 5.6292 1.8194 6.3311 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 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 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 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03022555 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 1.73444 > 7.48315e-05 > 1 > 2_R_8_4_1_3 > 8_S_10_2_7_9 > 10_S_11_8_42 $$$$ ZINC03022985 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.8483 -5.3474 0.9062 C 0 0 0 0 0 0 -4.7142 -4.3662 0.6885 C 0 0 0 0 0 0 -3.5269 -4.4648 1.4416 C 0 0 0 0 0 0 -2.4785 -3.5482 1.2322 C 0 0 0 0 0 0 -2.6055 -2.5178 0.2756 C 0 0 0 0 0 0 -3.7978 -2.4304 -0.4852 C 0 0 0 0 0 0 -4.8453 -3.3478 -0.2767 C 0 0 0 0 0 0 -5.9791 -3.2542 -1.0112 F 0 0 0 0 0 0 -1.4961 -1.6423 0.1094 N 0 0 0 0 0 0 -1.4491 -0.4333 -0.4754 C 0 0 0 0 0 0 -2.4235 0.1859 -0.8925 O 0 0 0 0 0 0 -0.0877 0.2004 -0.4970 C 0 0 0 0 0 0 1.0777 -0.5709 -0.7186 C 0 0 0 0 0 0 2.3433 0.0484 -0.7565 C 0 0 0 0 0 0 2.4622 1.4415 -0.5848 C 0 0 0 0 0 0 1.3002 2.2189 -0.3809 C 0 0 0 0 0 0 0.0337 1.5997 -0.3425 C 0 0 0 0 0 0 1.3904 4.0038 -0.1702 S 0 0 0 0 0 0 2.4147 4.5480 -1.0724 O 0 0 0 0 0 0 0.0293 4.5577 -0.1743 O 0 0 0 0 0 0 1.9704 4.1953 1.4317 N 0 0 1 0 0 0 3.3754 3.9375 1.7272 C 0 0 0 0 0 0 3.8239 4.7217 2.9413 C 0 0 0 0 0 0 4.4638 5.9781 2.7776 C 0 0 0 0 0 0 4.8734 6.7305 3.9024 C 0 0 0 0 0 0 4.6202 6.1952 5.1752 C 0 0 0 0 0 0 3.9914 4.9780 5.3370 C 0 0 0 0 0 0 3.5746 4.2112 4.2375 C 0 0 0 0 0 0 3.8673 4.7022 6.6597 O 0 0 0 0 0 0 4.4408 5.7930 7.3342 C 0 0 0 0 0 0 4.9114 6.7218 6.3913 O 0 0 0 0 0 0 3.6966 1.9986 -0.6070 F 0 0 0 0 0 0 -6.0494 -5.8984 -0.0130 H 0 0 0 0 0 0 -5.6156 -6.0655 1.6925 H 0 0 0 0 0 0 -6.7567 -4.8141 1.1879 H 0 0 0 0 0 0 -3.4152 -5.2430 2.1826 H 0 0 0 0 0 0 -1.5785 -3.6434 1.8226 H 0 0 0 0 0 0 -3.9361 -1.6731 -1.2419 H 0 0 0 0 0 0 -0.6286 -1.9446 0.5198 H 0 0 0 0 0 0 1.0124 -1.6380 -0.8789 H 0 0 0 0 0 0 3.2323 -0.5422 -0.9247 H 0 0 0 0 0 0 -0.8497 2.2063 -0.1952 H 0 0 0 0 0 0 1.6462 5.0764 1.8265 H 0 0 0 0 0 0 3.5266 2.8701 1.8899 H 0 0 0 0 0 0 3.9947 4.2167 0.8727 H 0 0 0 0 0 0 4.6406 6.3698 1.7856 H 0 0 0 0 0 0 5.3623 7.6870 3.7909 H 0 0 0 0 0 0 3.0763 3.2645 4.3841 H 0 0 0 0 0 0 5.2703 5.4468 7.9518 H 0 0 0 0 0 0 3.6908 6.2657 7.9695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 39 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 40 1 0 0 0 14 15 1 0 0 0 14 41 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 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03022985 > 12.4784 > 0.000145408 > 1 > 21_R_18_22_43 $$$$ ZINC03023308 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.6944 3.8596 0.0409 C 0 0 0 0 0 0 -3.7542 3.1152 -0.5105 C 0 0 0 0 0 0 -3.5225 1.8074 -0.9765 C 0 0 0 0 0 0 -2.2357 1.2436 -0.8880 C 0 0 0 0 0 0 -1.1681 1.9791 -0.3273 C 0 0 0 0 0 0 -1.4053 3.2986 0.1311 C 0 0 0 0 0 0 0.0979 1.3345 -0.2877 N 0 0 0 0 0 0 1.2097 1.6588 0.3918 C 0 0 0 0 0 0 1.3309 2.6430 1.1162 O 0 0 0 0 0 0 2.3432 0.6932 0.2132 C 0 0 0 0 0 0 2.1065 -0.6963 0.3317 C 0 0 0 0 0 0 3.1732 -1.6073 0.2151 C 0 0 0 0 0 0 4.4814 -1.1530 -0.0336 C 0 0 0 0 0 0 4.7219 0.2296 -0.1563 C 0 0 0 0 0 0 3.6623 1.1513 -0.0286 C 0 0 0 0 0 0 3.9307 2.4710 -0.1641 F 0 0 0 0 0 0 2.8569 -3.3587 0.4110 S 0 0 0 0 0 0 1.4414 -3.6195 0.1142 O 0 0 0 0 0 0 3.9304 -4.0987 -0.2653 O 0 0 0 0 0 0 3.0856 -3.5927 2.0965 N 0 0 2 0 0 0 2.1512 -3.0203 3.0672 C 0 0 0 0 0 0 2.7885 -1.8135 3.7838 C 0 0 0 0 0 0 1.8360 -1.2357 4.8422 C 0 0 0 0 0 0 1.4034 -2.3128 5.8509 C 0 0 0 0 0 0 0.7773 -3.5236 5.1391 C 0 0 0 0 0 0 1.7254 -4.1013 4.0757 C 0 0 0 0 0 0 -1.9429 -0.5274 -1.5296 Br 0 0 0 0 0 0 -2.8672 4.8664 0.3946 H 0 0 0 0 0 0 -4.7422 3.5478 -0.5791 H 0 0 0 0 0 0 -4.3312 1.2331 -1.4042 H 0 0 0 0 0 0 -0.6162 3.9054 0.5492 H 0 0 0 0 0 0 0.1428 0.4732 -0.8123 H 0 0 0 0 0 0 1.1166 -1.0784 0.5389 H 0 0 0 0 0 0 5.2889 -1.8649 -0.1285 H 0 0 0 0 0 0 5.7213 0.5917 -0.3492 H 0 0 0 0 0 0 4.0685 -3.5590 2.3580 H 0 0 0 0 0 0 1.2566 -2.6871 2.5376 H 0 0 0 0 0 0 3.7194 -2.1141 4.2672 H 0 0 0 0 0 0 3.0497 -1.0320 3.0701 H 0 0 0 0 0 0 0.9555 -0.8171 4.3526 H 0 0 0 0 0 0 2.3181 -0.4087 5.3649 H 0 0 0 0 0 0 0.6927 -1.8918 6.5633 H 0 0 0 0 0 0 2.2665 -2.6371 6.4343 H 0 0 0 0 0 0 -0.1606 -3.2269 4.6674 H 0 0 0 0 0 0 0.5234 -4.2945 5.8676 H 0 0 0 0 0 0 1.2345 -4.9246 3.5540 H 0 0 0 0 0 0 2.6034 -4.5262 4.5643 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 30 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 31 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 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 17 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 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 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 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03023308 > -6.1371 > 9.85934e-05 > 1 > 20_S_17_21_36 $$$$ ZINC03025112 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.4981 7.4089 3.2507 C 0 0 0 0 0 0 3.3653 7.2213 2.2328 C 0 0 0 0 0 0 2.9391 5.7524 2.0383 C 0 0 1 0 0 0 3.8239 5.1633 1.7942 H 0 0 0 0 0 0 2.2767 5.1493 3.2945 C 0 0 0 0 0 0 1.7692 3.7289 3.0950 C 0 0 0 0 0 0 0.3828 3.4709 3.0266 C 0 0 0 0 0 0 -0.0855 2.1494 2.8913 C 0 0 0 0 0 0 0.8294 1.0814 2.8221 C 0 0 0 0 0 0 2.2130 1.3359 2.8730 C 0 0 0 0 0 0 2.6823 2.6565 3.0102 C 0 0 0 0 0 0 2.0033 5.6706 0.9142 N 0 0 1 0 0 0 2.5749 5.3331 -0.6686 S 0 0 0 0 0 0 3.7757 6.1501 -0.8915 O 0 0 0 0 0 0 1.4088 5.4265 -1.5569 O 0 0 0 0 0 0 3.0544 3.6103 -0.5576 C 0 0 0 0 0 0 4.3916 3.2686 -0.2832 C 0 0 0 0 0 0 4.7545 1.9107 -0.1909 C 0 0 0 0 0 0 3.7880 0.9012 -0.3770 C 0 0 0 0 0 0 2.4426 1.2443 -0.6604 C 0 0 0 0 0 0 2.0840 2.6101 -0.7528 C 0 0 0 0 0 0 1.4068 0.1848 -0.8945 C 0 0 0 0 0 0 1.6440 -0.7842 -1.6102 O 0 0 0 0 0 0 0.2426 0.4074 -0.2594 N 0 0 0 0 0 0 -0.9512 -0.3657 -0.2533 C 0 0 0 0 0 0 -2.1237 0.2686 0.2110 C 0 0 0 0 0 0 -3.3435 -0.4325 0.2682 C 0 0 0 0 0 0 -3.4027 -1.7825 -0.1323 C 0 0 0 0 0 0 -2.2350 -2.4269 -0.5875 C 0 0 0 0 0 0 -1.0156 -1.7255 -0.6461 C 0 0 0 0 0 0 -2.2836 -3.7268 -0.9639 F 0 0 0 0 0 0 -4.7103 -2.5462 -0.0751 C 0 0 0 0 0 0 4.1690 -0.3914 -0.2492 F 0 0 0 0 0 0 4.8070 8.4539 3.2901 H 0 0 0 0 0 0 4.1934 7.1229 4.2570 H 0 0 0 0 0 0 5.3738 6.8187 2.9792 H 0 0 0 0 0 0 3.7013 7.6303 1.2786 H 0 0 0 0 0 0 2.5056 7.8255 2.5260 H 0 0 0 0 0 0 2.9880 5.1327 4.1209 H 0 0 0 0 0 0 1.4543 5.7857 3.6251 H 0 0 0 0 0 0 -0.3290 4.2812 3.1037 H 0 0 0 0 0 0 -1.1479 1.9521 2.8644 H 0 0 0 0 0 0 0.4713 0.0646 2.7340 H 0 0 0 0 0 0 2.9151 0.5152 2.8188 H 0 0 0 0 0 0 3.7462 2.8395 3.0656 H 0 0 0 0 0 0 1.1670 5.1277 1.1189 H 0 0 0 0 0 0 5.1280 4.0478 -0.1481 H 0 0 0 0 0 0 5.7769 1.6352 0.0228 H 0 0 0 0 0 0 1.0728 2.9059 -0.9925 H 0 0 0 0 0 0 0.2198 1.2557 0.2839 H 0 0 0 0 0 0 -2.1026 1.3036 0.5202 H 0 0 0 0 0 0 -4.2326 0.0710 0.6193 H 0 0 0 0 0 0 -0.1444 -2.2623 -0.9894 H 0 0 0 0 0 0 -4.6165 -3.4013 0.5949 H 0 0 0 0 0 0 -5.5285 -1.9199 0.2804 H 0 0 0 0 0 0 -4.9704 -2.9187 -1.0664 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 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 12 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 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 47 1 0 0 0 18 19 1 0 0 0 18 48 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 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03025112 > 3_S_12_5_2_4 > -3.78879 > 5.87574e-05 > 1 > 3_S_12_5_2_4 > 12_S_13_3_46 $$$$ ZINC03025358 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.2698 0.7151 -3.7343 C 0 0 0 0 0 0 -4.9097 1.0795 -3.7742 C 0 0 0 0 0 0 -4.0542 0.7812 -2.6911 C 0 0 0 0 0 0 -4.5752 0.0859 -1.5741 C 0 0 0 0 0 0 -5.9355 -0.2785 -1.5333 C 0 0 0 0 0 0 -6.7875 0.0433 -2.6089 C 0 0 0 0 0 0 -8.2424 -0.3701 -2.5667 C 0 0 0 0 0 0 -8.3948 -1.7704 -2.9443 N 0 0 2 0 0 0 -9.6190 -2.7062 -2.2022 S 0 0 0 0 0 0 -9.4695 -4.0749 -2.7119 O 0 0 0 0 0 0 -9.5688 -2.4226 -0.7608 O 0 0 0 0 0 0 -11.1178 -1.9970 -2.8793 C 0 0 0 0 0 0 -12.1079 -1.4812 -2.0196 C 0 0 0 0 0 0 -13.2737 -0.9066 -2.5669 C 0 0 0 0 0 0 -13.4416 -0.8478 -3.9654 C 0 0 0 0 0 0 -12.4460 -1.3620 -4.8207 C 0 0 0 0 0 0 -11.2790 -1.9372 -4.2773 C 0 0 0 0 0 0 -15.0128 -0.0690 -4.6997 Br 0 0 0 0 0 0 -2.6033 1.1640 -2.7616 C 0 0 0 0 0 0 -2.0157 1.2475 -3.8381 O 0 0 0 0 0 0 -2.0299 1.4638 -1.5934 N 0 0 0 0 0 0 -0.6484 1.8752 -1.4125 C 0 0 0 0 0 0 -0.1382 1.3050 -0.0855 C 0 0 1 0 0 0 -0.1165 0.2137 -0.1260 H 0 0 0 0 0 0 1.2249 1.8350 0.3559 C 0 0 0 0 0 0 1.1538 1.8022 1.8780 C 0 0 0 0 0 0 -0.3021 1.4426 2.1845 C 0 0 0 0 0 0 -0.9954 1.7032 0.9733 O 0 0 0 0 0 0 -6.9090 0.9477 -4.5739 H 0 0 0 0 0 0 -4.5161 1.5899 -4.6427 H 0 0 0 0 0 0 -3.9361 -0.1843 -0.7458 H 0 0 0 0 0 0 -6.3231 -0.8123 -0.6764 H 0 0 0 0 0 0 -8.6217 -0.2079 -1.5563 H 0 0 0 0 0 0 -8.8425 0.2531 -3.2307 H 0 0 0 0 0 0 -7.5064 -2.2686 -2.9311 H 0 0 0 0 0 0 -11.9694 -1.5307 -0.9490 H 0 0 0 0 0 0 -14.0406 -0.5107 -1.9170 H 0 0 0 0 0 0 -12.5805 -1.3144 -5.8917 H 0 0 0 0 0 0 -10.5060 -2.3363 -4.9184 H 0 0 0 0 0 0 -2.5896 1.4175 -0.7553 H 0 0 0 0 0 0 -0.6100 2.9650 -1.4076 H 0 0 0 0 0 0 -0.0170 1.5325 -2.2348 H 0 0 0 0 0 0 2.0468 1.2402 -0.0440 H 0 0 0 0 0 0 1.3630 2.8638 0.0206 H 0 0 0 0 0 0 1.8379 1.0697 2.3077 H 0 0 0 0 0 0 1.4081 2.7793 2.2903 H 0 0 0 0 0 0 -0.3936 0.3833 2.4303 H 0 0 0 0 0 0 -0.7136 2.0202 3.0128 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 19 1 0 0 0 4 5 2 0 0 0 4 31 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 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 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 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 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03025358 > 23_R_28_22_25_24 > -18.0731 > 0.000140556 > 1 > 8_R_9_7_35 > 23_R_28_22_25_24 $$$$ ZINC03025360 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.6830 1.7920 -6.0279 C 0 0 0 0 0 0 0.0240 1.4168 -4.8688 C 0 0 0 0 0 0 -0.4352 1.8038 -3.5909 C 0 0 0 0 0 0 -1.6048 2.5941 -3.4900 C 0 0 0 0 0 0 -2.3122 2.9700 -4.6489 C 0 0 0 0 0 0 -1.8507 2.5735 -5.9203 C 0 0 0 0 0 0 -2.6240 2.9671 -7.1598 C 0 0 0 0 0 0 -3.7349 2.0510 -7.3908 N 0 0 2 0 0 0 -5.1743 2.6467 -8.0966 S 0 0 0 0 0 0 -6.1239 1.5272 -8.1227 O 0 0 0 0 0 0 -5.5035 3.9063 -7.4144 O 0 0 0 0 0 0 -4.6650 3.0131 -9.7741 C 0 0 0 0 0 0 -4.8166 4.3150 -10.2915 C 0 0 0 0 0 0 -4.3921 4.5945 -11.6070 C 0 0 0 0 0 0 -3.8176 3.5759 -12.3943 C 0 0 0 0 0 0 -3.6649 2.2763 -11.8702 C 0 0 0 0 0 0 -4.0880 1.9929 -10.5553 C 0 0 0 0 0 0 -3.2434 3.9572 -14.1661 Br 0 0 0 0 0 0 0.3425 1.4061 -2.3688 C 0 0 0 0 0 0 1.5587 1.2327 -2.4135 O 0 0 0 0 0 0 -0.3836 1.1962 -1.2680 N 0 0 0 0 0 0 0.1413 0.7862 0.0232 C 0 0 0 0 0 0 -0.6972 1.4445 1.1233 C 0 0 2 0 0 0 -0.5779 2.5297 1.0917 H 0 0 0 0 0 0 -0.4152 0.9324 2.5347 C 0 0 0 0 0 0 -1.7550 1.0708 3.2480 C 0 0 0 0 0 0 -2.7361 1.4710 2.1435 C 0 0 0 0 0 0 -2.0693 1.1333 0.9366 O 0 0 0 0 0 0 -0.3235 1.4773 -6.9971 H 0 0 0 0 0 0 0.9248 0.8247 -4.9574 H 0 0 0 0 0 0 -1.9646 2.9258 -2.5266 H 0 0 0 0 0 0 -3.2085 3.5686 -4.5604 H 0 0 0 0 0 0 -2.9952 3.9854 -7.0314 H 0 0 0 0 0 0 -1.9735 2.9788 -8.0351 H 0 0 0 0 0 0 -3.9459 1.4906 -6.5670 H 0 0 0 0 0 0 -5.2578 5.0889 -9.6798 H 0 0 0 0 0 0 -4.5062 5.5884 -12.0148 H 0 0 0 0 0 0 -3.2241 1.4998 -12.4784 H 0 0 0 0 0 0 -3.9787 1.0022 -10.1378 H 0 0 0 0 0 0 -1.3845 1.3119 -1.3203 H 0 0 0 0 0 0 0.0850 -0.3008 0.0896 H 0 0 0 0 0 0 1.1912 1.0638 0.1355 H 0 0 0 0 0 0 -0.1234 -0.1184 2.5103 H 0 0 0 0 0 0 0.3851 1.4899 3.0222 H 0 0 0 0 0 0 -2.0440 0.1205 3.6986 H 0 0 0 0 0 0 -1.7266 1.8208 4.0391 H 0 0 0 0 0 0 -3.6958 0.9599 2.2265 H 0 0 0 0 0 0 -2.9208 2.5464 2.1634 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 19 1 0 0 0 4 5 2 0 0 0 4 31 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 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 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 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 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03025360 > 23_S_28_22_25_24 > -18.078 > 0.0001025 > 1 > 8_R_9_7_35 > 23_S_28_22_25_24 $$$$ ZINC03031776 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5933 -0.2946 -0.0202 C 0 0 0 0 0 0 -0.1082 -0.5681 -0.1382 C 0 0 0 0 0 0 0.8237 0.3668 0.3502 C 0 0 0 0 0 0 2.2072 0.1228 0.2343 C 0 0 0 0 0 0 2.6642 -1.0647 -0.3880 C 0 0 0 0 0 0 1.7255 -2.0199 -0.8595 C 0 0 0 0 0 0 0.3454 -1.7568 -0.7405 C 0 0 0 0 0 0 2.1619 -3.3344 -1.4835 C 0 0 0 0 0 0 4.0600 -1.2983 -0.4538 N 0 0 0 0 0 0 4.8024 -1.3525 -1.5713 C 0 0 0 0 0 0 4.3458 -1.2919 -2.7111 O 0 0 0 0 0 0 6.2742 -1.5015 -1.3281 C 0 0 0 0 0 0 6.7377 -2.4776 -0.4155 C 0 0 0 0 0 0 8.1185 -2.6622 -0.2183 C 0 0 0 0 0 0 9.0538 -1.8718 -0.9114 C 0 0 0 0 0 0 8.5973 -0.8950 -1.8181 C 0 0 0 0 0 0 7.2158 -0.7121 -2.0331 C 0 0 0 0 0 0 6.8156 0.2436 -2.9041 F 0 0 0 0 0 0 8.6754 -3.9643 0.8795 S 0 0 0 0 0 0 10.1282 -4.1276 0.7342 O 0 0 0 0 0 0 8.0640 -3.7592 2.1989 O 0 0 0 0 0 0 7.9454 -5.3673 0.2218 N 0 0 1 0 0 0 8.3345 -5.7945 -1.1261 C 0 0 0 0 0 0 7.3776 -5.2736 -2.1910 C 0 0 0 0 0 0 5.9960 -5.5284 -2.0414 C 0 0 0 0 0 0 5.0700 -5.0309 -2.9774 C 0 0 0 0 0 0 5.5184 -4.2692 -4.0713 C 0 0 0 0 0 0 6.8938 -4.0217 -4.2366 C 0 0 0 0 0 0 7.8266 -4.5240 -3.3082 C 0 0 0 0 0 0 9.5012 -4.1804 -3.5605 Cl 0 0 0 0 0 0 3.1872 1.1562 0.7639 C 0 0 0 0 0 0 -1.8088 0.3208 0.8536 H 0 0 0 0 0 0 -1.9492 0.2303 -0.9070 H 0 0 0 0 0 0 -2.1543 -1.2245 0.0773 H 0 0 0 0 0 0 0.4727 1.2784 0.8117 H 0 0 0 0 0 0 -0.3723 -2.4743 -1.1110 H 0 0 0 0 0 0 2.4623 -3.1753 -2.5192 H 0 0 0 0 0 0 3.0005 -3.7679 -0.9391 H 0 0 0 0 0 0 1.3517 -4.0634 -1.4760 H 0 0 0 0 0 0 4.5651 -1.2341 0.4139 H 0 0 0 0 0 0 6.0487 -3.1232 0.1102 H 0 0 0 0 0 0 10.1118 -2.0301 -0.7596 H 0 0 0 0 0 0 9.3059 -0.2873 -2.3616 H 0 0 0 0 0 0 8.0115 -6.1228 0.9008 H 0 0 0 0 0 0 9.3703 -5.5126 -1.3141 H 0 0 0 0 0 0 8.3131 -6.8838 -1.1656 H 0 0 0 0 0 0 5.6421 -6.0982 -1.1944 H 0 0 0 0 0 0 4.0143 -5.2244 -2.8533 H 0 0 0 0 0 0 4.8082 -3.8676 -4.7803 H 0 0 0 0 0 0 7.2349 -3.4346 -5.0769 H 0 0 0 0 0 0 3.8593 1.4834 -0.0303 H 0 0 0 0 0 0 2.6703 2.0373 1.1447 H 0 0 0 0 0 0 3.7822 0.7387 1.5760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 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 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 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 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03031776 > -14.9418 > 0.000120001 > 1 > 22_R_19_23_44 $$$$ ZINC03047731 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.1496 4.4676 2.4105 C 0 0 0 0 0 0 -3.9646 3.5033 2.2843 C 0 0 0 0 0 0 -4.3803 2.2692 1.5999 N 0 0 0 0 0 0 -4.7789 1.1268 2.4400 C 0 0 0 0 0 0 -3.5766 0.4521 3.1203 C 0 0 0 0 0 0 -4.0953 2.0717 -0.0997 S 0 0 0 0 0 0 -4.0645 3.4146 -0.6971 O 0 0 0 0 0 0 -5.0192 1.0398 -0.5921 O 0 0 0 0 0 0 -2.4298 1.4104 -0.1385 C 0 0 0 0 0 0 -2.2254 0.0260 -0.3300 C 0 0 0 0 0 0 -0.9107 -0.4854 -0.3489 C 0 0 0 0 0 0 0.1577 0.4117 -0.1822 C 0 0 0 0 0 0 -0.0144 1.8058 0.0022 C 0 0 0 0 0 0 -1.3395 2.2931 0.0180 C 0 0 0 0 0 0 1.3028 2.3599 0.1279 C 0 0 0 0 0 0 2.1829 1.2981 0.0177 C 0 0 0 0 0 0 1.5000 0.1141 -0.1698 O 0 0 0 0 0 0 3.6635 1.2297 0.0669 C 0 0 0 0 0 0 4.3379 2.2397 0.2588 O 0 0 0 0 0 0 4.1601 -0.0025 -0.1107 N 0 0 0 0 0 0 5.4992 -0.4775 -0.1240 C 0 0 0 0 0 0 6.6422 0.3552 -0.0342 C 0 0 0 0 0 0 7.9337 -0.2069 -0.0598 C 0 0 0 0 0 0 8.0981 -1.5998 -0.1767 C 0 0 0 0 0 0 6.9670 -2.4321 -0.2696 C 0 0 0 0 0 0 5.6746 -1.8743 -0.2444 C 0 0 0 0 0 0 4.1597 -3.0250 -0.3738 Br 0 0 0 0 0 0 1.6518 3.8049 0.3361 C 0 0 0 0 0 0 -5.5456 4.7318 1.4290 H 0 0 0 0 0 0 -5.9608 4.0279 2.9909 H 0 0 0 0 0 0 -4.8489 5.3915 2.9048 H 0 0 0 0 0 0 -3.5582 3.2793 3.2698 H 0 0 0 0 0 0 -3.1626 3.9805 1.7211 H 0 0 0 0 0 0 -5.4901 1.4690 3.1923 H 0 0 0 0 0 0 -5.3149 0.3985 1.8299 H 0 0 0 0 0 0 -2.8563 0.0825 2.3920 H 0 0 0 0 0 0 -3.0517 1.1280 3.7942 H 0 0 0 0 0 0 -3.9052 -0.4026 3.7120 H 0 0 0 0 0 0 -3.0795 -0.6256 -0.4581 H 0 0 0 0 0 0 -0.7215 -1.5384 -0.4924 H 0 0 0 0 0 0 -1.5322 3.3478 0.1372 H 0 0 0 0 0 0 3.4433 -0.7050 -0.2364 H 0 0 0 0 0 0 6.5606 1.4279 0.0523 H 0 0 0 0 0 0 8.7999 0.4359 0.0097 H 0 0 0 0 0 0 9.0898 -2.0289 -0.1965 H 0 0 0 0 0 0 7.0873 -3.5015 -0.3611 H 0 0 0 0 0 0 2.1940 3.9489 1.2713 H 0 0 0 0 0 0 2.2863 4.1768 -0.4692 H 0 0 0 0 0 0 0.7631 4.4352 0.3705 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 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03047731 > -6.34248 > 0.00010153 > 1 $$$$ ZINC03060760 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.9856 -1.2630 15.1071 C 0 0 0 0 0 0 -4.2733 -0.5827 13.8946 O 0 0 0 0 0 0 -3.3838 -0.7130 12.8500 C 0 0 0 0 0 0 -2.2160 -1.5131 12.8922 C 0 0 0 0 0 0 -1.3669 -1.5853 11.7721 C 0 0 0 0 0 0 -1.6719 -0.8632 10.6037 C 0 0 0 0 0 0 -2.8299 -0.0575 10.5428 C 0 0 0 0 0 0 -3.6739 0.0040 11.6718 C 0 0 0 0 0 0 -3.2004 0.7228 9.3454 C 0 0 0 0 0 0 -2.4320 1.3818 8.4481 C 0 0 0 0 0 0 -0.9902 1.6434 8.6058 C 0 0 0 0 0 0 -0.4154 1.7283 9.6864 O 0 0 0 0 0 0 -0.2463 1.7968 7.4970 N 0 0 0 0 0 0 -0.6510 1.7846 6.1441 C 0 0 0 0 0 0 0.3197 1.6314 5.1336 C 0 0 0 0 0 0 -0.0569 1.6334 3.7721 C 0 0 0 0 0 0 -1.4241 1.7736 3.4320 C 0 0 0 0 0 0 -2.3930 1.9404 4.4416 C 0 0 0 0 0 0 -2.0007 1.9521 5.7925 C 0 0 0 0 0 0 -3.1933 2.1850 7.0541 S 0 0 0 0 0 0 0.9925 1.4419 2.7157 C 0 0 0 0 0 0 2.0138 0.7988 2.9438 O 0 0 0 0 0 0 0.7694 2.0686 1.5574 N 0 0 0 0 0 0 1.6805 2.0370 0.4258 C 0 0 0 0 0 0 1.0187 2.5790 -0.8268 C 0 0 0 0 0 0 -0.2026 2.0151 -1.2841 C 0 0 0 0 0 0 -0.8379 2.5112 -2.4455 C 0 0 0 0 0 0 -0.2212 3.5732 -3.1251 C 0 0 0 0 0 0 0.9657 4.1217 -2.6859 C 0 0 0 0 0 0 1.6176 3.6478 -1.5365 C 0 0 0 0 0 0 1.3390 5.1248 -3.5197 O 0 0 0 0 0 0 0.3448 5.1906 -4.5102 C 0 0 0 0 0 0 -0.6305 4.2139 -4.2487 O 0 0 0 0 0 0 -4.7677 -1.0471 15.8348 H 0 0 0 0 0 0 -3.9604 -2.3437 14.9611 H 0 0 0 0 0 0 -3.0378 -0.9327 15.5343 H 0 0 0 0 0 0 -1.9484 -2.0799 13.7703 H 0 0 0 0 0 0 -0.4761 -2.1948 11.8087 H 0 0 0 0 0 0 -1.0098 -0.9362 9.7541 H 0 0 0 0 0 0 -4.5619 0.6181 11.6429 H 0 0 0 0 0 0 -4.2552 0.6796 9.1176 H 0 0 0 0 0 0 0.7372 1.9097 7.6803 H 0 0 0 0 0 0 1.3619 1.5042 5.3935 H 0 0 0 0 0 0 -1.7437 1.7473 2.4001 H 0 0 0 0 0 0 -3.4353 2.0571 4.1824 H 0 0 0 0 0 0 -0.0621 2.6294 1.4682 H 0 0 0 0 0 0 2.0063 1.0125 0.2343 H 0 0 0 0 0 0 2.5753 2.6129 0.6687 H 0 0 0 0 0 0 -0.6522 1.1922 -0.7469 H 0 0 0 0 0 0 -1.7648 2.0890 -2.8046 H 0 0 0 0 0 0 2.5461 4.0949 -1.2130 H 0 0 0 0 0 0 0.7910 5.0090 -5.4888 H 0 0 0 0 0 0 -0.1155 6.1794 -4.5021 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 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 40 1 0 0 0 9 10 2 0 0 0 9 41 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 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 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 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03060760 > 20.7748 > 6.68699e-05 > 1 $$$$ ZINC03082649 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.5889 2.8824 -5.3843 C 0 0 0 0 0 0 6.4252 2.3959 -4.5453 C 0 0 0 0 0 0 6.4508 1.1091 -3.9747 C 0 0 0 0 0 0 5.3667 0.6572 -3.1991 C 0 0 0 0 0 0 4.2396 1.4884 -2.9852 C 0 0 0 0 0 0 4.2173 2.7796 -3.5592 C 0 0 0 0 0 0 5.3085 3.2297 -4.3397 C 0 0 0 0 0 0 3.0501 3.5413 -3.3005 N 0 0 0 0 0 0 2.7112 4.7934 -3.6478 C 0 0 0 0 0 0 3.4021 5.5531 -4.3222 O 0 0 0 0 0 0 1.3347 5.2610 -3.1611 C 0 0 0 0 0 0 0.8726 4.7046 -1.8204 C 0 0 0 0 0 0 1.3481 5.1781 -0.6537 C 0 0 0 0 0 0 -0.0443 3.6686 -1.9134 N 0 0 0 0 0 0 -0.2204 2.7561 -0.8806 N 0 0 0 0 0 0 -0.3860 1.4560 -1.1483 C 0 0 0 0 0 0 -0.5021 1.0305 -2.2974 O 0 0 0 0 0 0 -0.4796 0.5438 0.0402 C 0 0 0 0 0 0 0.2909 0.7796 1.2038 C 0 0 0 0 0 0 0.2104 -0.1021 2.3002 C 0 0 0 0 0 0 -0.6307 -1.2292 2.2398 C 0 0 0 0 0 0 -1.3875 -1.4794 1.0798 C 0 0 0 0 0 0 -1.3072 -0.5993 -0.0176 C 0 0 0 0 0 0 -0.7458 -2.5361 3.8671 I 0 0 0 0 0 0 3.1409 1.1161 -2.2334 O 0 0 0 0 0 0 3.0511 -0.2351 -1.8046 C 0 0 0 0 0 0 7.4027 2.6788 -6.4390 H 0 0 0 0 0 0 7.7310 3.9568 -5.2626 H 0 0 0 0 0 0 8.5160 2.3863 -5.0958 H 0 0 0 0 0 0 7.3020 0.4619 -4.1294 H 0 0 0 0 0 0 5.4265 -0.3334 -2.7763 H 0 0 0 0 0 0 5.3074 4.2098 -4.7912 H 0 0 0 0 0 0 2.3738 3.0506 -2.7328 H 0 0 0 0 0 0 0.6118 5.0164 -3.9402 H 0 0 0 0 0 0 1.3431 6.3504 -3.1005 H 0 0 0 0 0 0 2.0735 5.9802 -0.6421 H 0 0 0 0 0 0 1.0356 4.7923 0.3044 H 0 0 0 0 0 0 -0.3195 3.3110 -2.8253 H 0 0 0 0 0 0 -0.1825 3.1224 0.0577 H 0 0 0 0 0 0 0.9603 1.6258 1.2610 H 0 0 0 0 0 0 0.7991 0.0796 3.1878 H 0 0 0 0 0 0 -2.0261 -2.3494 1.0306 H 0 0 0 0 0 0 -1.8835 -0.8022 -0.9102 H 0 0 0 0 0 0 2.0958 -0.3950 -1.3055 H 0 0 0 0 0 0 3.0992 -0.9258 -2.6476 H 0 0 0 0 0 0 3.8387 -0.4789 -1.0908 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 25 1 0 0 0 6 7 1 0 0 0 6 8 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 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 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 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03082649 > 2.41934 > 0.000122174 > 1 $$$$ ZINC03082665 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 7.3562 2.7459 -5.6974 C 0 0 0 0 0 0 6.0646 2.8154 -4.9088 C 0 0 0 0 0 0 4.9973 3.6128 -5.3640 C 0 0 0 0 0 0 3.7998 3.6793 -4.6275 C 0 0 0 0 0 0 3.6552 2.9489 -3.4223 C 0 0 0 0 0 0 4.7282 2.1489 -2.9683 C 0 0 0 0 0 0 5.9309 2.0856 -3.7113 C 0 0 0 0 0 0 4.5009 1.4561 -1.7523 N 0 0 0 0 0 0 5.2744 0.6068 -1.0567 C 0 0 0 0 0 0 6.4153 0.2721 -1.3662 O 0 0 0 0 0 0 4.6509 0.0529 0.2295 C 0 0 0 0 0 0 3.1507 -0.2065 0.1870 C 0 0 0 0 0 0 2.6338 -1.2800 -0.4390 C 0 0 0 0 0 0 2.3817 0.7599 0.8172 N 0 0 0 0 0 0 1.0463 0.9546 0.4882 N 0 0 0 0 0 0 0.5510 2.1925 0.3807 C 0 0 0 0 0 0 1.2165 3.1927 0.6478 O 0 0 0 0 0 0 -0.8617 2.2763 -0.1158 C 0 0 0 0 0 0 -1.2065 1.6078 -1.3144 C 0 0 0 0 0 0 -2.5145 1.6843 -1.8295 C 0 0 0 0 0 0 -3.4916 2.4342 -1.1508 C 0 0 0 0 0 0 -3.1579 3.1057 0.0401 C 0 0 0 0 0 0 -1.8507 3.0349 0.5631 C 0 0 0 0 0 0 -1.4805 4.0403 2.3670 I 0 0 0 0 0 0 2.5091 2.9619 -2.6501 O 0 0 0 0 0 0 1.5226 3.9425 -2.9393 C 0 0 0 0 0 0 7.1832 2.9499 -6.7543 H 0 0 0 0 0 0 8.0684 3.4784 -5.3170 H 0 0 0 0 0 0 7.8064 1.7559 -5.6157 H 0 0 0 0 0 0 5.0919 4.1777 -6.2802 H 0 0 0 0 0 0 3.0035 4.2972 -5.0117 H 0 0 0 0 0 0 6.7637 1.4852 -3.3789 H 0 0 0 0 0 0 3.5832 1.6247 -1.3649 H 0 0 0 0 0 0 4.8917 0.7469 1.0356 H 0 0 0 0 0 0 5.1570 -0.8795 0.4841 H 0 0 0 0 0 0 3.2819 -1.9957 -0.9262 H 0 0 0 0 0 0 1.5735 -1.4763 -0.4827 H 0 0 0 0 0 0 2.8253 1.5815 1.2216 H 0 0 0 0 0 0 0.5028 0.1279 0.2935 H 0 0 0 0 0 0 -0.4588 1.0465 -1.8577 H 0 0 0 0 0 0 -2.7667 1.1741 -2.7486 H 0 0 0 0 0 0 -4.4965 2.4972 -1.5431 H 0 0 0 0 0 0 -3.9104 3.6794 0.5616 H 0 0 0 0 0 0 1.9447 4.9484 -2.9354 H 0 0 0 0 0 0 1.0453 3.7535 -3.9014 H 0 0 0 0 0 0 0.7452 3.9129 -2.1765 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 25 1 0 0 0 6 7 1 0 0 0 6 8 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 13 2 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 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 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 23 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03082665 > 6.74153 > 9.45051e-05 > 1 $$$$ ZINC03209751 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.7027 1.4376 -7.9884 C 0 0 0 0 0 0 9.8169 0.6960 -7.1814 C 0 0 0 0 0 0 8.9755 1.3501 -6.2539 C 0 0 0 0 0 0 9.0337 2.7596 -6.1455 C 0 0 0 0 0 0 9.9183 3.5000 -6.9523 C 0 0 0 0 0 0 10.7527 2.8400 -7.8735 C 0 0 0 0 0 0 9.9873 5.3946 -6.8001 Br 0 0 0 0 0 0 8.0604 0.5505 -5.4248 C 0 0 0 0 0 0 7.2753 1.0890 -4.5618 N 0 0 0 0 0 0 6.4697 0.2649 -3.8493 N 0 0 0 0 0 0 5.6345 0.6793 -2.8849 C 0 0 0 0 0 0 5.5485 1.8428 -2.4960 O 0 0 0 0 0 0 4.8284 -0.4027 -2.2316 C 0 0 0 0 0 0 4.2589 -1.4546 -2.9894 C 0 0 0 0 0 0 3.4709 -2.4413 -2.3611 C 0 0 0 0 0 0 3.2346 -2.3754 -0.9736 C 0 0 0 0 0 0 3.7859 -1.3195 -0.2224 C 0 0 0 0 0 0 4.5858 -0.3425 -0.8423 C 0 0 0 0 0 0 3.4708 -1.2166 1.5383 S 0 0 0 0 0 0 4.6391 -0.5995 2.1830 O 0 0 0 0 0 0 2.9653 -2.5198 1.9955 O 0 0 0 0 0 0 2.1581 -0.0863 1.6458 N 0 0 0 0 0 0 0.7938 -0.5184 1.2860 C 0 0 0 0 0 0 0.3893 0.0022 -0.1043 C 0 0 0 0 0 0 0.5506 1.5245 -0.1901 C 0 0 0 0 0 0 1.9949 1.9113 0.1487 C 0 0 0 0 0 0 2.4190 1.3636 1.5251 C 0 0 0 0 0 0 11.3444 0.9321 -8.6957 H 0 0 0 0 0 0 9.7901 -0.3801 -7.2806 H 0 0 0 0 0 0 8.4017 3.2852 -5.4434 H 0 0 0 0 0 0 11.4299 3.4136 -8.4897 H 0 0 0 0 0 0 8.0656 -0.5321 -5.5626 H 0 0 0 0 0 0 6.5271 -0.7184 -4.0598 H 0 0 0 0 0 0 4.4050 -1.5026 -4.0594 H 0 0 0 0 0 0 3.0380 -3.2428 -2.9427 H 0 0 0 0 0 0 2.6278 -3.1212 -0.4801 H 0 0 0 0 0 0 4.9980 0.4601 -0.2459 H 0 0 0 0 0 0 0.1022 -0.1410 2.0400 H 0 0 0 0 0 0 0.7196 -1.6059 1.3241 H 0 0 0 0 0 0 -0.6445 -0.2740 -0.3146 H 0 0 0 0 0 0 0.9958 -0.4766 -0.8735 H 0 0 0 0 0 0 0.2906 1.8774 -1.1885 H 0 0 0 0 0 0 -0.1356 2.0102 0.5048 H 0 0 0 0 0 0 2.6628 1.5415 -0.6280 H 0 0 0 0 0 0 2.1007 2.9968 0.1384 H 0 0 0 0 0 0 1.8650 1.8772 2.3115 H 0 0 0 0 0 0 3.4726 1.5759 1.7116 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 8 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 6 31 1 0 0 0 8 9 2 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 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 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 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 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03209751 > 10.0266 > 8.95348e-05 > 1 $$$$ ZINC03232918 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.0911 -1.0874 -6.1655 C 0 0 0 0 0 0 8.1492 0.1759 -5.7024 C 0 0 0 0 0 0 8.9326 1.2206 -6.3887 C 0 0 0 0 0 0 9.6726 2.1682 -5.6476 C 0 0 0 0 0 0 10.4311 3.1608 -6.2986 C 0 0 0 0 0 0 10.4692 3.2254 -7.7133 C 0 0 0 0 0 0 9.7357 2.2741 -8.4491 C 0 0 0 0 0 0 8.9788 1.2810 -7.7981 C 0 0 0 0 0 0 11.1790 4.1574 -8.4406 O 0 0 0 0 0 0 11.9179 5.1180 -7.8225 C 0 0 0 0 0 0 11.1467 5.9230 -7.0497 F 0 0 0 0 0 0 12.9044 4.5796 -7.0630 F 0 0 0 0 0 0 7.4508 0.6205 -4.5908 N 0 0 0 0 0 0 6.6067 -0.1934 -3.8430 N 0 0 0 0 0 0 5.7854 0.3358 -2.9298 C 0 0 0 0 0 0 5.7521 1.5419 -2.6860 O 0 0 0 0 0 0 4.9432 -0.6363 -2.1601 C 0 0 0 0 0 0 4.3821 -1.7772 -2.7835 C 0 0 0 0 0 0 3.5640 -2.6616 -2.0502 C 0 0 0 0 0 0 3.2887 -2.4043 -0.6926 C 0 0 0 0 0 0 3.8305 -1.2595 -0.0770 C 0 0 0 0 0 0 4.6599 -0.3832 -0.8004 C 0 0 0 0 0 0 3.4662 -0.9138 1.6428 S 0 0 0 0 0 0 4.6088 -0.1929 2.2228 O 0 0 0 0 0 0 2.9633 -2.1466 2.2672 O 0 0 0 0 0 0 2.1382 0.2002 1.5551 N 0 0 0 0 0 0 0.7883 -0.2991 1.2289 C 0 0 0 0 0 0 0.4141 0.0090 -0.2317 C 0 0 0 0 0 0 0.5654 1.5040 -0.5360 C 0 0 0 0 0 0 1.9970 1.9537 -0.2212 C 0 0 0 0 0 0 2.3861 1.6206 1.2318 C 0 0 0 0 0 0 8.6459 -1.3813 -7.0450 H 0 0 0 0 0 0 7.5030 -1.8559 -5.6895 H 0 0 0 0 0 0 9.6756 2.1325 -4.5679 H 0 0 0 0 0 0 10.9804 3.8612 -5.6879 H 0 0 0 0 0 0 9.7544 2.3090 -9.5284 H 0 0 0 0 0 0 8.4216 0.5714 -8.3914 H 0 0 0 0 0 0 12.3875 5.7400 -8.5831 H 0 0 0 0 0 0 7.4088 1.6104 -4.3650 H 0 0 0 0 0 0 6.6880 -1.1855 -3.9980 H 0 0 0 0 0 0 4.5617 -1.9759 -3.8308 H 0 0 0 0 0 0 3.1400 -3.5329 -2.5292 H 0 0 0 0 0 0 2.6600 -3.0709 -0.1197 H 0 0 0 0 0 0 5.0649 0.4894 -0.3062 H 0 0 0 0 0 0 0.0735 0.1737 1.9033 H 0 0 0 0 0 0 0.7246 -1.3705 1.4228 H 0 0 0 0 0 0 -0.6121 -0.3069 -0.4231 H 0 0 0 0 0 0 1.0425 -0.5702 -0.9085 H 0 0 0 0 0 0 0.3290 1.7036 -1.5815 H 0 0 0 0 0 0 -0.1431 2.0780 0.0626 H 0 0 0 0 0 0 2.6892 1.4795 -0.9156 H 0 0 0 0 0 0 2.0945 3.0269 -0.3896 H 0 0 0 0 0 0 1.8031 2.2347 1.9190 H 0 0 0 0 0 0 3.4312 1.8739 1.4146 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 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 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03232918 > -7.43772 > 7.82216e-05 > 1 $$$$ ZINC03233918 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5208 -3.3393 -3.4182 C 0 0 0 0 0 0 3.6241 -3.7137 -2.3990 C 0 0 0 0 0 0 2.7375 -2.7653 -1.8454 C 0 0 0 0 0 0 2.7418 -1.4464 -2.3444 C 0 0 0 0 0 0 3.6394 -1.0711 -3.3638 C 0 0 0 0 0 0 4.5495 -2.0125 -3.8985 C 0 0 0 0 0 0 5.5035 -1.6388 -4.9973 C 0 0 0 0 0 0 5.8681 -2.4583 -5.8404 O 0 0 0 0 0 0 5.9822 -0.3901 -4.9586 N 0 0 0 0 0 0 6.8987 0.0462 -5.9098 N 0 0 0 0 0 0 7.3978 1.3376 -5.9530 C 0 0 0 0 0 0 7.0591 2.3177 -5.0894 C 0 0 0 0 0 0 7.6048 3.7341 -5.1544 C 0 0 0 0 0 0 8.8081 3.8639 -6.1037 C 0 0 0 0 0 0 8.5835 3.0682 -7.3956 C 0 0 0 0 0 0 8.3772 1.5745 -7.0928 C 0 0 0 0 0 0 1.8762 -3.0884 -0.8647 N 0 0 0 0 0 0 2.0134 -4.2900 0.3633 S 0 0 0 0 0 0 1.9520 -5.5877 -0.3240 O 0 0 0 0 0 0 1.0174 -3.9016 1.3712 O 0 0 0 0 0 0 3.6566 -4.0253 1.0289 C 0 0 0 0 0 0 3.8891 -2.9206 1.8716 C 0 0 0 0 0 0 5.1834 -2.6940 2.3830 C 0 0 0 0 0 0 6.2360 -3.5705 2.0499 C 0 0 0 0 0 0 5.9979 -4.6766 1.2092 C 0 0 0 0 0 0 4.7046 -4.9071 0.6968 C 0 0 0 0 0 0 7.9815 -3.2585 2.7357 Br 0 0 0 0 0 0 5.1880 -4.0786 -3.8401 H 0 0 0 0 0 0 3.6160 -4.7412 -2.0662 H 0 0 0 0 0 0 2.0575 -0.7089 -1.9503 H 0 0 0 0 0 0 3.6099 -0.0584 -3.7388 H 0 0 0 0 0 0 5.7373 0.2659 -4.2351 H 0 0 0 0 0 0 7.1767 -0.6547 -6.5907 H 0 0 0 0 0 0 6.3458 2.1397 -4.2998 H 0 0 0 0 0 0 6.7969 4.3879 -5.4846 H 0 0 0 0 0 0 7.8857 4.0599 -4.1524 H 0 0 0 0 0 0 8.9947 4.9145 -6.3295 H 0 0 0 0 0 0 9.7059 3.4925 -5.6071 H 0 0 0 0 0 0 7.7082 3.4607 -7.9152 H 0 0 0 0 0 0 9.4286 3.1977 -8.0727 H 0 0 0 0 0 0 9.3330 1.1342 -6.8050 H 0 0 0 0 0 0 8.0492 1.0530 -7.9932 H 0 0 0 0 0 0 1.1288 -2.4390 -0.6847 H 0 0 0 0 0 0 3.0726 -2.2578 2.1191 H 0 0 0 0 0 0 5.3723 -1.8502 3.0305 H 0 0 0 0 0 0 6.8083 -5.3458 0.9592 H 0 0 0 0 0 0 4.5112 -5.7523 0.0519 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 17 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 2 0 0 0 7 9 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 16 1 0 0 0 11 12 2 0 0 0 12 13 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 15 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 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03233918 > -8.58234 > 8.95904e-05 > 1 $$$$ ZINC03247710 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.6113 1.3458 -0.1173 C 0 0 0 0 0 0 2.5857 0.2657 -0.4066 C 0 0 0 0 0 0 2.9668 -1.0912 -0.3726 C 0 0 0 0 0 0 2.0230 -2.1008 -0.6394 C 0 0 0 0 0 0 0.6838 -1.7717 -0.9351 C 0 0 0 0 0 0 0.3069 -0.4073 -0.9807 C 0 0 0 0 0 0 1.2493 0.6053 -0.7150 C 0 0 0 0 0 0 0.7501 2.2587 -0.7786 Cl 0 0 0 0 0 0 -0.2028 -2.8491 -1.2108 N 0 0 0 0 0 0 -1.5495 -2.8559 -1.2155 C 0 0 0 0 0 0 -2.2489 -1.9230 -0.8244 O 0 0 0 0 0 0 -2.2113 -4.1524 -1.5904 C 0 0 0 0 0 0 -3.2053 -4.6758 -0.7407 C 0 0 0 0 0 0 -3.8299 -5.8917 -1.0745 C 0 0 0 0 0 0 -3.4475 -6.5398 -2.2587 C 0 0 0 0 0 0 -2.5104 -6.0535 -3.0944 N 0 0 0 0 0 0 -1.9380 -4.8720 -2.7786 C 0 0 0 0 0 0 -0.7730 -4.3445 -4.0001 S 0 0 0 0 0 0 0.4887 -5.6460 -3.9732 C 0 0 0 0 0 0 0.7951 -6.0875 -2.5435 C 0 0 0 0 0 0 1.3011 -5.2792 -1.7656 O 0 0 0 0 0 0 0.3841 -7.3184 -2.1986 N 0 0 0 0 0 0 0.4728 -7.9596 -0.9346 C 0 0 0 0 0 0 -0.4682 -8.9876 -0.6622 C 0 0 0 0 0 0 -0.4469 -9.6864 0.5659 C 0 0 0 0 0 0 0.5387 -9.3371 1.5008 C 0 0 0 0 0 0 1.4645 -8.3492 1.2407 C 0 0 0 0 0 0 1.4665 -7.6393 0.0296 C 0 0 0 0 0 0 2.3010 -8.2205 2.3018 O 0 0 0 0 0 0 1.8657 -9.1599 3.2509 C 0 0 0 0 0 0 0.7619 -9.8581 2.7332 O 0 0 0 0 0 0 3.7181 2.0063 -0.9783 H 0 0 0 0 0 0 3.2980 1.9452 0.7381 H 0 0 0 0 0 0 4.5896 0.9210 0.1074 H 0 0 0 0 0 0 3.9855 -1.3674 -0.1428 H 0 0 0 0 0 0 2.3373 -3.1350 -0.6098 H 0 0 0 0 0 0 -0.7011 -0.1094 -1.2261 H 0 0 0 0 0 0 0.2567 -3.7330 -1.4097 H 0 0 0 0 0 0 -3.4797 -4.1568 0.1670 H 0 0 0 0 0 0 -4.5896 -6.3162 -0.4343 H 0 0 0 0 0 0 -3.9020 -7.4779 -2.5409 H 0 0 0 0 0 0 0.1334 -6.4880 -4.5674 H 0 0 0 0 0 0 1.3986 -5.2752 -4.4446 H 0 0 0 0 0 0 -0.1620 -7.7966 -2.8994 H 0 0 0 0 0 0 -1.2230 -9.2436 -1.3913 H 0 0 0 0 0 0 -1.1630 -10.4650 0.7830 H 0 0 0 0 0 0 2.2159 -6.8806 -0.1385 H 0 0 0 0 0 0 1.5763 -8.6453 4.1680 H 0 0 0 0 0 0 2.6728 -9.8601 3.4699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03247710 > -25.2562 > 0.00012328 > 1 $$$$ ZINC03262482 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5037 3.6191 -1.1715 C 0 0 0 0 0 0 0.8280 3.9934 -0.9072 C 0 0 0 0 0 0 1.7095 3.0699 -0.3150 C 0 0 0 0 0 0 1.2464 1.7820 0.0054 C 0 0 0 0 0 0 -0.0959 1.3742 -0.2488 C 0 0 0 0 0 0 -0.9579 2.3241 -0.8452 C 0 0 0 0 0 0 -0.2426 0.0118 0.1923 C 0 0 0 0 0 0 0.9774 -0.3715 0.6898 C 0 0 0 0 0 0 1.8625 0.6882 0.5766 N 0 0 0 0 0 0 2.8260 0.6476 0.8738 H 0 0 0 0 0 0 -1.4782 -0.8303 0.1215 C 0 0 0 0 0 0 -1.6860 -1.4243 -1.2784 C 0 0 0 0 0 0 -2.9001 -2.2269 -1.3259 N 0 0 0 0 0 0 -3.2829 -2.9317 -2.3958 C 0 0 0 0 0 0 -2.6539 -2.9564 -3.4497 O 0 0 0 0 0 0 -4.5891 -3.6563 -2.2605 C 0 0 0 0 0 0 -4.9619 -4.2759 -1.0471 C 0 0 0 0 0 0 -6.1782 -4.9805 -0.9574 C 0 0 0 0 0 0 -7.0374 -5.0847 -2.0707 C 0 0 0 0 0 0 -6.6654 -4.4668 -3.2930 C 0 0 0 0 0 0 -5.4435 -3.7658 -3.3780 C 0 0 0 0 0 0 -7.6763 -4.5267 -4.7877 S 0 0 0 0 0 0 -9.1005 -4.5946 -4.4316 O 0 0 0 0 0 0 -7.2030 -3.4784 -5.7050 O 0 0 0 0 0 0 -7.2313 -6.0448 -5.4961 N 0 0 0 0 0 0 -5.9935 -6.1430 -6.2865 C 0 0 0 0 0 0 -6.3217 -6.2180 -7.7857 C 0 0 0 0 0 0 -6.7415 -7.6172 -8.2612 C 0 0 0 0 0 0 -7.9727 -8.1881 -7.5394 C 0 0 0 0 0 0 -7.7169 -8.4771 -6.0503 C 0 0 0 0 0 0 -7.9636 -7.2708 -5.1232 C 0 0 0 0 0 0 -8.4924 -5.9951 -1.8642 Cl 0 0 0 0 0 0 -1.1803 4.3284 -1.6283 H 0 0 0 0 0 0 1.1712 4.9871 -1.1601 H 0 0 0 0 0 0 2.7312 3.3513 -0.1118 H 0 0 0 0 0 0 -1.9800 2.0488 -1.0545 H 0 0 0 0 0 0 1.2863 -1.3172 1.1148 H 0 0 0 0 0 0 -1.4223 -1.6329 0.8580 H 0 0 0 0 0 0 -2.3438 -0.2264 0.3972 H 0 0 0 0 0 0 -1.7539 -0.6280 -2.0223 H 0 0 0 0 0 0 -0.8291 -2.0417 -1.5558 H 0 0 0 0 0 0 -3.5112 -2.2180 -0.5259 H 0 0 0 0 0 0 -4.3125 -4.2335 -0.1842 H 0 0 0 0 0 0 -6.4546 -5.4578 -0.0282 H 0 0 0 0 0 0 -5.1585 -3.3067 -4.3147 H 0 0 0 0 0 0 -5.3890 -5.2532 -6.1050 H 0 0 0 0 0 0 -5.3842 -6.9842 -5.9566 H 0 0 0 0 0 0 -5.4389 -5.9169 -8.3508 H 0 0 0 0 0 0 -7.0929 -5.4862 -8.0328 H 0 0 0 0 0 0 -5.9028 -8.3060 -8.1538 H 0 0 0 0 0 0 -6.9516 -7.5700 -9.3303 H 0 0 0 0 0 0 -8.2478 -9.1218 -8.0311 H 0 0 0 0 0 0 -8.8296 -7.5228 -7.6569 H 0 0 0 0 0 0 -6.7172 -8.8868 -5.9042 H 0 0 0 0 0 0 -8.3961 -9.2702 -5.7348 H 0 0 0 0 0 0 -7.6990 -7.5414 -4.1016 H 0 0 0 0 0 0 -9.0311 -7.0450 -5.1111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 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 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 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 43 1 0 0 0 18 19 1 0 0 0 18 44 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 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03262482 > 4.90034 > 6.27229e-05 > 1 $$$$ ZINC03263875 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.1779 -4.5248 2.6957 C 0 0 0 0 0 0 3.1881 -4.2278 1.5537 C 0 0 1 0 0 0 2.2876 -4.8305 1.6901 H 0 0 0 0 0 0 2.7205 -2.7621 1.5767 C 0 0 0 0 0 0 2.3814 -2.2533 2.6429 O 0 0 0 0 0 0 2.6911 -2.1272 0.3907 N 0 0 0 0 0 0 2.3160 -0.7936 0.0763 C 0 0 0 0 0 0 2.2442 0.2490 1.0297 C 0 0 0 0 0 0 1.8858 1.5524 0.6360 C 0 0 0 0 0 0 1.6038 1.8411 -0.7199 C 0 0 0 0 0 0 1.6722 0.7989 -1.6675 C 0 0 0 0 0 0 2.0341 -0.5036 -1.2746 C 0 0 0 0 0 0 1.2130 3.1261 -1.1859 N 0 0 0 0 0 0 1.4169 4.3288 -0.6215 C 0 0 0 0 0 0 2.0297 4.5189 0.4251 O 0 0 0 0 0 0 0.8522 5.5220 -1.3800 C 0 0 0 0 0 0 3.8125 -4.5023 0.2964 O 0 0 0 0 0 0 3.7437 -5.7257 -0.2654 C 0 0 0 0 0 0 3.1489 -6.6779 0.2382 O 0 0 0 0 0 0 4.4487 -5.7943 -1.5782 C 0 0 0 0 0 0 5.1983 -4.7036 -2.0852 C 0 0 0 0 0 0 5.8491 -4.8020 -3.3313 C 0 0 0 0 0 0 5.7600 -5.9879 -4.0834 C 0 0 0 0 0 0 5.0213 -7.0780 -3.5882 C 0 0 0 0 0 0 4.3705 -6.9818 -2.3422 C 0 0 0 0 0 0 6.7253 -6.1295 -5.9321 I 0 0 0 0 0 0 5.0760 -3.9123 2.6115 H 0 0 0 0 0 0 3.7285 -4.3217 3.6687 H 0 0 0 0 0 0 4.4822 -5.5714 2.6915 H 0 0 0 0 0 0 2.9579 -2.7138 -0.3845 H 0 0 0 0 0 0 2.4655 0.0793 2.0727 H 0 0 0 0 0 0 1.8290 2.3157 1.3978 H 0 0 0 0 0 0 1.4562 0.9899 -2.7083 H 0 0 0 0 0 0 2.0855 -1.2797 -2.0242 H 0 0 0 0 0 0 0.7596 3.1447 -2.0845 H 0 0 0 0 0 0 -0.2246 5.4183 -1.5131 H 0 0 0 0 0 0 1.0375 6.4436 -0.8271 H 0 0 0 0 0 0 1.3242 5.6131 -2.3580 H 0 0 0 0 0 0 5.2923 -3.7840 -1.5260 H 0 0 0 0 0 0 6.4216 -3.9684 -3.7116 H 0 0 0 0 0 0 4.9550 -7.9893 -4.1648 H 0 0 0 0 0 0 3.8071 -7.8285 -1.9740 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 32 1 0 0 0 10 11 2 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 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03263875 > 2_S_17_4_1_3 > -9.76459 > 0.000115831 > 1 > 2_S_17_4_1_3 $$$$ ZINC03263876 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.8288 5.8229 3.5676 C 0 0 0 0 0 0 -6.2623 5.6683 2.1456 C 0 0 2 0 0 0 -6.9809 5.0804 1.5703 H 0 0 0 0 0 0 -4.9031 4.9348 2.1255 C 0 0 0 0 0 0 -4.2396 4.8440 3.1576 O 0 0 0 0 0 0 -4.5238 4.4320 0.9377 N 0 0 0 0 0 0 -3.3466 3.7195 0.5884 C 0 0 0 0 0 0 -3.0026 3.6747 -0.7779 C 0 0 0 0 0 0 -1.8597 2.9745 -1.2080 C 0 0 0 0 0 0 -1.0455 2.2909 -0.2741 C 0 0 0 0 0 0 -1.3910 2.3360 1.0926 C 0 0 0 0 0 0 -2.5343 3.0357 1.5228 C 0 0 0 0 0 0 0.1341 1.5784 -0.6247 N 0 0 0 0 0 0 0.5238 1.1136 -1.8243 C 0 0 0 0 0 0 -0.1213 1.2177 -2.8636 O 0 0 0 0 0 0 1.8640 0.3916 -1.8510 C 0 0 0 0 0 0 -6.1337 6.9778 1.5887 O 0 0 0 0 0 0 -6.0871 7.1801 0.2529 C 0 0 0 0 0 0 -6.1530 6.2653 -0.5723 O 0 0 0 0 0 0 -5.9426 8.6172 -0.1169 C 0 0 0 0 0 0 -5.8444 9.6352 0.8634 C 0 0 0 0 0 0 -5.7069 10.9845 0.4807 C 0 0 0 0 0 0 -5.6660 11.3317 -0.8822 C 0 0 0 0 0 0 -5.7621 10.3286 -1.8642 C 0 0 0 0 0 0 -5.8994 8.9789 -1.4834 C 0 0 0 0 0 0 -5.4622 13.3340 -1.4470 I 0 0 0 0 0 0 -6.1767 6.4386 4.1886 H 0 0 0 0 0 0 -7.8119 6.2926 3.5488 H 0 0 0 0 0 0 -6.9322 4.8538 4.0568 H 0 0 0 0 0 0 -5.1284 4.6886 0.1663 H 0 0 0 0 0 0 -3.6074 4.1855 -1.5134 H 0 0 0 0 0 0 -1.6248 2.9832 -2.2617 H 0 0 0 0 0 0 -0.7879 1.8264 1.8294 H 0 0 0 0 0 0 -2.7711 3.0285 2.5761 H 0 0 0 0 0 0 0.7468 1.3534 0.1419 H 0 0 0 0 0 0 2.6608 1.0471 -1.4999 H 0 0 0 0 0 0 1.8328 -0.4979 -1.2220 H 0 0 0 0 0 0 2.1056 0.0794 -2.8676 H 0 0 0 0 0 0 -5.8710 9.3958 1.9170 H 0 0 0 0 0 0 -5.6317 11.7558 1.2334 H 0 0 0 0 0 0 -5.7300 10.5958 -2.9105 H 0 0 0 0 0 0 -5.9718 8.2197 -2.2499 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 32 1 0 0 0 10 11 2 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 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03263876 > 2_R_17_4_1_3 > -13.7184 > 0.000123813 > 1 > 2_R_17_4_1_3 $$$$ ZINC03303068 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.6577 0.1347 -1.7720 C 0 0 0 0 0 0 6.6170 -0.3717 -2.7866 C 0 0 0 0 0 0 6.8679 -1.8580 -3.1171 C 0 0 0 0 0 0 5.1731 -0.0484 -2.3144 C 0 0 1 0 0 0 5.1563 1.0010 -2.0156 H 0 0 0 0 0 0 4.1154 -0.2391 -3.4094 C 0 0 0 0 0 0 3.7418 -1.3816 -3.6682 O 0 0 0 0 0 0 3.6036 0.8787 -3.9524 N 0 0 0 0 0 0 2.5597 1.0272 -4.9101 C 0 0 0 0 0 0 1.6690 -0.0116 -5.2806 C 0 0 0 0 0 0 0.6501 0.2238 -6.2240 C 0 0 0 0 0 0 0.5031 1.4976 -6.8033 C 0 0 0 0 0 0 1.3719 2.5387 -6.4304 C 0 0 0 0 0 0 2.3920 2.3046 -5.4882 C 0 0 0 0 0 0 1.1624 4.2688 -7.1914 Br 0 0 0 0 0 0 4.8504 -0.8536 -1.1369 N 0 0 1 0 0 0 3.7602 -0.2439 0.0375 S 0 0 0 0 0 0 4.1573 1.1455 0.3080 O 0 0 0 0 0 0 3.7067 -1.2419 1.1131 O 0 0 0 0 0 0 2.1776 -0.2425 -0.8003 C 0 0 0 0 0 0 1.5765 -1.4644 -1.1574 C 0 0 0 0 0 0 0.3622 -1.4582 -1.8723 C 0 0 0 0 0 0 -0.2472 -0.2370 -2.2237 C 0 0 0 0 0 0 0.3711 0.9919 -1.8675 C 0 0 0 0 0 0 1.5749 0.9833 -1.1399 C 0 0 0 0 0 0 -0.1804 2.2019 -2.2205 O 0 0 0 0 0 0 -1.1789 2.1232 -3.2317 C 0 0 0 0 0 0 -2.1440 0.9694 -2.9181 C 0 0 0 0 0 0 -1.4314 -0.2628 -2.9227 O 0 0 0 0 0 0 7.5363 1.2000 -1.5744 H 0 0 0 0 0 0 7.5681 -0.3866 -0.8178 H 0 0 0 0 0 0 8.6740 -0.0171 -2.1364 H 0 0 0 0 0 0 6.7866 0.1864 -3.7092 H 0 0 0 0 0 0 6.2037 -2.2211 -3.9013 H 0 0 0 0 0 0 7.8879 -2.0111 -3.4704 H 0 0 0 0 0 0 6.7296 -2.4939 -2.2424 H 0 0 0 0 0 0 4.0326 1.7361 -3.6410 H 0 0 0 0 0 0 1.7324 -0.9996 -4.8501 H 0 0 0 0 0 0 -0.0224 -0.5764 -6.4977 H 0 0 0 0 0 0 -0.2784 1.6802 -7.5266 H 0 0 0 0 0 0 3.0435 3.1226 -5.2188 H 0 0 0 0 0 0 4.6013 -1.8049 -1.4053 H 0 0 0 0 0 0 2.0560 -2.3952 -0.8917 H 0 0 0 0 0 0 -0.1039 -2.3910 -2.1539 H 0 0 0 0 0 0 2.0485 1.9133 -0.8633 H 0 0 0 0 0 0 -1.7178 3.0700 -3.2702 H 0 0 0 0 0 0 -0.7088 1.9811 -4.2044 H 0 0 0 0 0 0 -2.6230 1.1169 -1.9491 H 0 0 0 0 0 0 -2.9354 0.9222 -3.6662 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 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03303068 > 4_S_16_6_2_5 > -30.3464 > 9.12312e-05 > 1 > 4_S_16_6_2_5 > 16_S_17_4_42 $$$$ ZINC03361561 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.6354 3.0399 1.4905 C 0 0 0 0 0 0 -3.8494 3.0573 0.1922 C 0 0 0 0 0 0 -2.8313 4.0169 0.0083 C 0 0 0 0 0 0 -2.0978 4.0551 -1.1925 C 0 0 0 0 0 0 -2.3836 3.1367 -2.2194 C 0 0 0 0 0 0 -3.3964 2.1757 -2.0405 C 0 0 0 0 0 0 -4.1230 2.1164 -0.8308 C 0 0 0 0 0 0 -5.1315 1.1623 -0.6731 N 0 0 0 0 0 0 -4.8797 -0.0816 -0.3902 C 0 0 0 0 0 0 -3.6562 -0.7375 -0.1209 N 0 0 0 0 0 0 -3.7658 -2.1223 0.0280 C 0 0 0 0 0 0 -5.0228 -2.5697 0.0188 C 0 0 0 0 0 0 -6.2077 -1.3236 -0.2674 S 0 0 0 0 0 0 -2.6151 -3.0095 0.3065 C 0 0 0 0 0 0 -1.4829 -2.9976 -0.5383 C 0 0 0 0 0 0 -0.3941 -3.8533 -0.2807 C 0 0 0 0 0 0 -0.4279 -4.7227 0.8248 C 0 0 0 0 0 0 -1.5683 -4.7494 1.6589 C 0 0 0 0 0 0 -2.6637 -3.9018 1.3999 C 0 0 0 0 0 0 -1.6031 -5.6620 2.7334 N 0 0 0 0 0 0 -0.5279 -6.3568 3.1167 C 0 0 0 0 0 0 -0.5852 -7.1878 4.0180 O 0 0 0 0 0 0 0.8026 -6.0402 2.4069 C 0 0 0 0 0 0 0.6263 -5.5759 1.0582 O 0 0 0 0 0 0 -2.4705 -0.1275 -0.0170 N 0 0 0 0 0 0 -2.0483 0.1812 1.1613 C 0 0 0 0 0 0 -0.7845 0.8978 1.3767 C 0 0 0 0 0 0 -0.0256 1.4049 0.2966 C 0 0 0 0 0 0 1.1786 2.0957 0.5347 C 0 0 0 0 0 0 1.6354 2.2844 1.8530 C 0 0 0 0 0 0 0.8833 1.7831 2.9335 C 0 0 0 0 0 0 -0.3211 1.0946 2.6951 C 0 0 0 0 0 0 1.3123 1.9598 4.2157 O 0 0 0 0 0 0 -4.4923 2.0899 2.0048 H 0 0 0 0 0 0 -4.3237 3.8412 2.1602 H 0 0 0 0 0 0 -5.6992 3.1622 1.2855 H 0 0 0 0 0 0 -2.6093 4.7311 0.7874 H 0 0 0 0 0 0 -1.3209 4.7932 -1.3272 H 0 0 0 0 0 0 -1.8291 3.1684 -3.1454 H 0 0 0 0 0 0 -3.6121 1.4732 -2.8318 H 0 0 0 0 0 0 -5.3329 -3.5946 0.1553 H 0 0 0 0 0 0 -1.4484 -2.3272 -1.3856 H 0 0 0 0 0 0 0.4692 -3.8419 -0.9298 H 0 0 0 0 0 0 -3.5335 -3.9241 2.0399 H 0 0 0 0 0 0 -2.4650 -5.8169 3.2295 H 0 0 0 0 0 0 1.4268 -6.9339 2.3935 H 0 0 0 0 0 0 1.3372 -5.2828 2.9808 H 0 0 0 0 0 0 -2.6410 -0.0855 2.0379 H 0 0 0 0 0 0 -0.3718 1.2781 -0.7200 H 0 0 0 0 0 0 1.7485 2.4835 -0.2968 H 0 0 0 0 0 0 2.5604 2.8162 2.0213 H 0 0 0 0 0 0 -0.8877 0.7182 3.5345 H 0 0 0 0 0 0 2.1256 2.4356 4.2849 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 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03361561 > 39.0311 > 7.59085e-05 > 1 $$$$ ZINC03368839 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.4258 -1.4043 -6.1776 C 0 0 0 0 0 0 8.1415 -0.1022 -5.9755 C 0 0 0 0 0 0 9.1111 0.9758 -6.3006 C 0 0 0 0 0 0 9.9149 0.8404 -7.4567 C 0 0 0 0 0 0 10.8597 1.8212 -7.8059 C 0 0 0 0 0 0 11.0165 2.9568 -6.9957 C 0 0 0 0 0 0 10.2290 3.1086 -5.8406 C 0 0 0 0 0 0 9.2715 2.1271 -5.4750 C 0 0 0 0 0 0 8.4752 2.2303 -4.3479 O 0 0 0 0 0 0 8.6059 3.2554 -3.4634 C 0 0 0 0 0 0 9.8522 3.3013 -2.9300 F 0 0 0 0 0 0 8.3209 4.4496 -4.0402 F 0 0 0 0 0 0 6.9214 0.3417 -5.4907 N 0 0 0 0 0 0 5.9956 -0.5109 -4.9010 N 0 0 0 0 0 0 5.3387 -0.1334 -3.7983 C 0 0 0 0 0 0 5.5224 0.9554 -3.2522 O 0 0 0 0 0 0 4.3974 -1.1440 -3.2155 C 0 0 0 0 0 0 3.6147 -1.9843 -4.0440 C 0 0 0 0 0 0 2.7100 -2.9051 -3.4758 C 0 0 0 0 0 0 2.5699 -2.9823 -2.0759 C 0 0 0 0 0 0 3.3336 -2.1333 -1.2519 C 0 0 0 0 0 0 4.2491 -1.2248 -1.8139 C 0 0 0 0 0 0 3.1431 -2.2087 0.5279 S 0 0 0 0 0 0 4.4231 -1.8361 1.1477 O 0 0 0 0 0 0 2.4867 -3.4793 0.8707 O 0 0 0 0 0 0 2.0123 -0.9357 0.8640 N 0 0 0 0 0 0 0.5807 -1.1347 0.5662 C 0 0 0 0 0 0 0.1682 -0.4009 -0.7220 C 0 0 0 0 0 0 0.5427 1.0844 -0.6546 C 0 0 0 0 0 0 2.0460 1.2272 -0.3890 C 0 0 0 0 0 0 2.4680 0.4699 0.8845 C 0 0 0 0 0 0 9.3872 -1.7130 -6.5621 H 0 0 0 0 0 0 7.7205 -2.1916 -5.9627 H 0 0 0 0 0 0 9.8010 -0.0212 -8.0976 H 0 0 0 0 0 0 11.4617 1.7021 -8.6955 H 0 0 0 0 0 0 11.7411 3.7142 -7.2581 H 0 0 0 0 0 0 10.3827 3.9954 -5.2450 H 0 0 0 0 0 0 7.9002 3.1034 -2.6478 H 0 0 0 0 0 0 6.9515 1.2673 -5.0634 H 0 0 0 0 0 0 5.8872 -1.4182 -5.3251 H 0 0 0 0 0 0 3.6906 -1.9205 -5.1205 H 0 0 0 0 0 0 2.1168 -3.5467 -4.1119 H 0 0 0 0 0 0 1.8773 -3.6797 -1.6269 H 0 0 0 0 0 0 4.8253 -0.5836 -1.1609 H 0 0 0 0 0 0 -0.0020 -0.7618 1.4093 H 0 0 0 0 0 0 0.3552 -2.1991 0.4897 H 0 0 0 0 0 0 -0.9061 -0.5062 -0.8775 H 0 0 0 0 0 0 0.6478 -0.8628 -1.5851 H 0 0 0 0 0 0 0.2751 1.5850 -1.5855 H 0 0 0 0 0 0 -0.0219 1.5736 0.1401 H 0 0 0 0 0 0 2.6047 0.8605 -1.2490 H 0 0 0 0 0 0 2.3071 2.2817 -0.2916 H 0 0 0 0 0 0 2.0386 0.9560 1.7612 H 0 0 0 0 0 0 3.5500 0.5154 1.0147 H 0 0 0 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03368839 > 3.69518 > 8.88456e-05 > 1 $$$$ ZINC03375364 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.8427 1.9216 -11.9787 C 0 0 0 0 0 0 -2.1864 1.9309 -10.6131 C 0 0 0 0 0 0 -2.9773 1.9048 -9.4475 C 0 0 0 0 0 0 -2.3713 1.9157 -8.1761 C 0 0 0 0 0 0 -0.9602 1.9501 -8.0559 C 0 0 0 0 0 0 -0.1742 1.9854 -9.2292 C 0 0 0 0 0 0 -0.7826 1.9744 -10.4988 C 0 0 0 0 0 0 1.7279 2.0505 -9.1081 Br 0 0 0 0 0 0 -0.2583 1.9706 -6.8185 N 0 0 0 0 0 0 -0.7050 1.8072 -5.5639 C 0 0 0 0 0 0 -1.8787 1.5939 -5.2622 O 0 0 0 0 0 0 0.3669 1.8896 -4.4729 C 0 0 0 0 0 0 -0.2353 1.8487 -3.1398 N 0 0 0 0 0 0 -0.3348 0.7471 -2.3955 C 0 0 0 0 0 0 0.0189 -0.3899 -2.7047 O 0 0 0 0 0 0 -0.9270 1.1177 -1.0479 C 0 0 2 0 0 0 -1.9444 0.7322 -0.9721 H 0 0 0 0 0 0 -0.9549 2.5590 -1.2209 N 0 0 0 0 0 0 -0.5699 2.9381 -2.4399 C 0 0 0 0 0 0 -0.4996 4.1014 -2.8246 O 0 0 0 0 0 0 -0.0732 0.7006 0.1642 C 0 0 0 0 0 0 -0.4741 1.3136 1.4717 C 0 0 0 0 0 0 0.2487 2.2189 2.1694 C 0 0 0 0 0 0 -0.4374 2.5737 3.3135 N 0 0 0 0 0 0 -0.0768 3.2364 3.9857 H 0 0 0 0 0 0 -1.6423 1.9108 3.4143 C 0 0 0 0 0 0 -1.6931 1.0920 2.2452 C 0 0 0 0 0 0 -2.8417 0.2821 2.0793 C 0 0 0 0 0 0 -3.8857 0.2889 3.0275 C 0 0 0 0 0 0 -3.8043 1.1095 4.1697 C 0 0 0 0 0 0 -2.6759 1.9265 4.3671 C 0 0 0 0 0 0 -3.0763 2.9396 -12.2915 H 0 0 0 0 0 0 -2.1866 1.4745 -12.7261 H 0 0 0 0 0 0 -3.7696 1.3473 -11.9602 H 0 0 0 0 0 0 -4.0555 1.8782 -9.5195 H 0 0 0 0 0 0 -3.0161 1.9022 -7.3110 H 0 0 0 0 0 0 -0.1627 2.0010 -11.3828 H 0 0 0 0 0 0 0.7383 2.0979 -6.9152 H 0 0 0 0 0 0 0.9416 2.8086 -4.5998 H 0 0 0 0 0 0 1.0683 1.0637 -4.6025 H 0 0 0 0 0 0 -1.2527 3.2033 -0.5051 H 0 0 0 0 0 0 -0.1102 -0.3838 0.2764 H 0 0 0 0 0 0 0.9743 0.9432 -0.0217 H 0 0 0 0 0 0 1.2122 2.5991 1.8593 H 0 0 0 0 0 0 -2.9176 -0.3543 1.2103 H 0 0 0 0 0 0 -4.7518 -0.3395 2.8772 H 0 0 0 0 0 0 -4.6061 1.1110 4.8936 H 0 0 0 0 0 0 -2.6081 2.5566 5.2413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 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 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 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 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 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 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 M END > ZINC03375364 > 16_R_18_14_21_17 > -45.1742 > 0.000114968 > 1 > 16_R_18_14_21_17 $$$$ ZINC03375375 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.6658 -0.5141 0.0313 C 0 0 0 0 0 0 -5.2230 -0.0577 -0.0449 C 0 0 0 0 0 0 -4.1913 -0.9998 -0.2258 C 0 0 0 0 0 0 -2.8490 -0.5797 -0.2995 C 0 0 0 0 0 0 -2.5218 0.7944 -0.1898 C 0 0 0 0 0 0 -3.5626 1.7338 -0.0172 C 0 0 0 0 0 0 -4.9035 1.3109 0.0561 C 0 0 0 0 0 0 -3.1636 3.5938 0.1171 Br 0 0 0 0 0 0 -1.1994 1.3151 -0.2580 N 0 0 0 0 0 0 -0.0166 0.6824 -0.2839 C 0 0 0 0 0 0 0.1228 -0.5400 -0.2530 O 0 0 0 0 0 0 1.2113 1.5960 -0.3514 C 0 0 0 0 0 0 2.4482 0.8152 -0.3237 N 0 0 0 0 0 0 3.1288 0.4487 -1.4097 C 0 0 0 0 0 0 2.8216 0.6632 -2.5814 O 0 0 0 0 0 0 4.4020 -0.2597 -0.9807 C 0 0 1 0 0 0 5.2804 0.2910 -1.3188 H 0 0 0 0 0 0 4.2392 -0.1214 0.4562 N 0 0 0 0 0 0 3.1239 0.5260 0.7927 C 0 0 0 0 0 0 2.7939 0.8093 1.9402 O 0 0 0 0 0 0 4.4485 -1.7383 -1.4142 C 0 0 0 0 0 0 5.4907 -2.5809 -0.7427 C 0 0 0 0 0 0 6.7041 -2.8858 -1.2552 C 0 0 0 0 0 0 7.3999 -3.6708 -0.3574 N 0 0 0 0 0 0 8.3307 -4.0185 -0.5403 H 0 0 0 0 0 0 6.6647 -3.9200 0.7824 C 0 0 0 0 0 0 5.4303 -3.2366 0.5616 C 0 0 0 0 0 0 4.4568 -3.3241 1.5854 C 0 0 0 0 0 0 4.7030 -4.0485 2.7698 C 0 0 0 0 0 0 5.9333 -4.7085 2.9575 C 0 0 0 0 0 0 6.9220 -4.6466 1.9581 C 0 0 0 0 0 0 -7.0956 -0.5733 -0.9690 H 0 0 0 0 0 0 -6.7377 -1.4988 0.4944 H 0 0 0 0 0 0 -7.2655 0.1786 0.6225 H 0 0 0 0 0 0 -4.4216 -2.0524 -0.3113 H 0 0 0 0 0 0 -2.0926 -1.3353 -0.4451 H 0 0 0 0 0 0 -5.6835 2.0460 0.1890 H 0 0 0 0 0 0 -1.1561 2.3236 -0.2525 H 0 0 0 0 0 0 1.1592 2.1971 -1.2607 H 0 0 0 0 0 0 1.1858 2.2948 0.4865 H 0 0 0 0 0 0 4.9026 -0.4715 1.1302 H 0 0 0 0 0 0 3.4815 -2.2161 -1.2460 H 0 0 0 0 0 0 4.6125 -1.7813 -2.4919 H 0 0 0 0 0 0 7.0588 -2.5517 -2.2204 H 0 0 0 0 0 0 3.5067 -2.8264 1.4548 H 0 0 0 0 0 0 3.9421 -4.0981 3.5356 H 0 0 0 0 0 0 6.1165 -5.2634 3.8660 H 0 0 0 0 0 0 7.8655 -5.1531 2.0958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 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 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 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 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 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 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 M END > ZINC03375375 > 16_S_18_14_21_17 > -45.5384 > 4.61749e-05 > 1 > 16_S_18_14_21_17 $$$$ ZINC03376272 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 12.7316 -2.1191 1.2415 C 0 0 0 0 0 0 12.7543 -2.9970 0.0662 N 0 0 0 0 0 0 13.2012 -2.3608 -1.1785 C 0 0 0 0 0 0 11.5670 -4.2507 -0.0372 S 0 0 0 0 0 0 11.4369 -4.8385 1.3040 O 0 0 0 0 0 0 11.9118 -5.0833 -1.1984 O 0 0 0 0 0 0 10.0644 -3.3467 -0.4106 C 0 0 0 0 0 0 9.7444 -3.0464 -1.7475 C 0 0 0 0 0 0 8.5696 -2.3260 -2.0413 C 0 0 0 0 0 0 7.7115 -1.9020 -0.9960 C 0 0 0 0 0 0 8.0346 -2.2284 0.3399 C 0 0 0 0 0 0 9.2112 -2.9457 0.6347 C 0 0 0 0 0 0 6.5040 -1.1894 -1.2195 N 0 0 0 0 0 0 6.1304 -0.4446 -2.2738 C 0 0 0 0 0 0 6.8251 -0.2426 -3.2675 O 0 0 0 0 0 0 4.7432 0.1960 -2.1827 C 0 0 0 0 0 0 4.1622 -0.0908 -0.9097 O 0 0 0 0 0 0 2.9030 0.4012 -0.6449 C 0 0 0 0 0 0 2.1471 1.1871 -1.5505 C 0 0 0 0 0 0 0.8649 1.6498 -1.1963 C 0 0 0 0 0 0 0.3200 1.3353 0.0642 C 0 0 0 0 0 0 -0.9634 1.7963 0.4232 C 0 0 0 0 0 0 -1.5000 1.4769 1.6851 C 0 0 0 0 0 0 -0.7571 0.6967 2.5914 C 0 0 0 0 0 0 0.5256 0.2333 2.2384 C 0 0 0 0 0 0 1.0678 0.5507 0.9754 C 0 0 0 0 0 0 2.3505 0.0911 0.6144 C 0 0 0 0 0 0 -3.2312 2.1006 2.1664 Br 0 0 0 0 0 0 12.6219 -2.7098 2.1521 H 0 0 0 0 0 0 13.6607 -1.5544 1.3217 H 0 0 0 0 0 0 11.8970 -1.4204 1.1805 H 0 0 0 0 0 0 12.4371 -1.6819 -1.5577 H 0 0 0 0 0 0 14.1228 -1.8010 -1.0183 H 0 0 0 0 0 0 13.3999 -3.1167 -1.9397 H 0 0 0 0 0 0 10.4012 -3.3747 -2.5400 H 0 0 0 0 0 0 8.3416 -2.1189 -3.0766 H 0 0 0 0 0 0 7.3875 -1.9271 1.1511 H 0 0 0 0 0 0 9.4652 -3.1945 1.6550 H 0 0 0 0 0 0 5.8264 -1.1799 -0.4701 H 0 0 0 0 0 0 4.1251 -0.2025 -2.9885 H 0 0 0 0 0 0 4.8489 1.2726 -2.3248 H 0 0 0 0 0 0 2.5253 1.4519 -2.5261 H 0 0 0 0 0 0 0.3028 2.2477 -1.8991 H 0 0 0 0 0 0 -1.5439 2.3954 -0.2626 H 0 0 0 0 0 0 -1.1747 0.4551 3.5578 H 0 0 0 0 0 0 1.0874 -0.3649 2.9409 H 0 0 0 0 0 0 2.9221 -0.5076 1.3079 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 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC03376272 > -0.138419 > 0.00010737 > 1 $$$$ ZINC03378479 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 10.0425 6.1514 -0.8324 C 0 0 0 0 0 0 8.8437 6.2327 -0.0170 N 0 0 0 0 0 0 8.1060 5.1270 0.4151 C 0 0 0 0 0 0 6.9597 5.2600 1.1684 C 0 0 0 0 0 0 6.4922 6.6116 1.5332 C 0 0 0 0 0 0 5.4954 6.8436 2.2234 O 0 0 0 0 0 0 7.2818 7.6866 1.0814 N 0 0 0 0 0 0 8.4667 7.5447 0.3460 C 0 0 0 0 0 0 9.1546 8.5202 0.0334 O 0 0 0 0 0 0 6.8522 9.0227 1.4554 C 0 0 0 0 0 0 6.1802 4.0441 1.5964 C 0 0 0 0 0 0 6.7017 2.9308 1.7410 O 0 0 0 0 0 0 4.6667 4.1578 1.8393 C 0 0 0 0 0 0 3.7996 2.5571 1.7313 S 0 0 0 0 0 0 2.0889 2.9065 2.0120 C 0 0 0 0 0 0 1.1214 1.8847 2.1639 C 0 0 0 0 0 0 1.4363 0.5054 2.1073 C 0 0 0 0 0 0 0.4200 -0.4586 2.2561 C 0 0 0 0 0 0 -0.9130 -0.0525 2.4580 C 0 0 0 0 0 0 -1.2342 1.3184 2.5180 C 0 0 0 0 0 0 -0.2180 2.2965 2.3784 C 0 0 0 0 0 0 -0.4739 3.6931 2.4313 C 0 0 0 0 0 0 0.5156 4.6053 2.2643 N 0 0 0 0 0 0 1.7793 4.2213 2.0575 N 0 0 0 0 0 0 -1.8059 4.2810 2.6736 C 0 0 0 0 0 0 -2.4106 5.1113 1.7030 C 0 0 0 0 0 0 -3.6813 5.6777 1.9274 C 0 0 0 0 0 0 -4.3616 5.4235 3.1319 C 0 0 0 0 0 0 -3.7685 4.6065 4.1113 C 0 0 0 0 0 0 -2.4975 4.0422 3.8833 C 0 0 0 0 0 0 -5.5829 5.9639 3.3488 F 0 0 0 0 0 0 8.6092 3.8862 0.0330 N 0 0 0 0 0 0 10.0116 6.9391 -1.5883 H 0 0 0 0 0 0 10.8938 6.2726 -0.1611 H 0 0 0 0 0 0 10.0786 5.1991 -1.3565 H 0 0 0 0 0 0 7.1000 9.1520 2.5097 H 0 0 0 0 0 0 7.3446 9.7780 0.8426 H 0 0 0 0 0 0 5.7763 9.0973 1.2865 H 0 0 0 0 0 0 4.2313 4.8386 1.1076 H 0 0 0 0 0 0 4.4912 4.5826 2.8277 H 0 0 0 0 0 0 2.4562 0.1859 1.9473 H 0 0 0 0 0 0 0.6615 -1.5119 2.2107 H 0 0 0 0 0 0 -1.6903 -0.7970 2.5643 H 0 0 0 0 0 0 -2.2635 1.6117 2.6616 H 0 0 0 0 0 0 -1.8879 5.3180 0.7799 H 0 0 0 0 0 0 -4.1347 6.3114 1.1796 H 0 0 0 0 0 0 -4.2902 4.4196 5.0383 H 0 0 0 0 0 0 -2.0447 3.4242 4.6454 H 0 0 0 0 0 0 8.2170 3.0622 0.4871 H 0 0 0 0 0 0 9.5717 3.7882 -0.2528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 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 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 24 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 41 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 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC03378479 > 84.2793 > 0.00010865 > 1 $$$$ ZINC03387164 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5322 1.0517 -1.4219 C 0 0 0 0 0 0 -0.2397 0.8729 -0.6425 C 0 0 0 0 0 0 0.7367 1.8907 -0.6888 C 0 0 0 0 0 0 1.9445 1.7530 0.0201 C 0 0 0 0 0 0 2.1802 0.5952 0.7830 C 0 0 0 0 0 0 1.2100 -0.4229 0.8346 C 0 0 0 0 0 0 -0.0020 -0.2989 0.1187 C 0 0 0 0 0 0 -0.9531 -1.2536 0.1770 N 0 0 0 0 0 0 -0.9598 -2.6269 0.1440 C 0 0 0 0 0 0 -2.1699 -3.1378 0.0365 N 0 0 0 0 0 0 -2.1490 -4.4672 0.0046 C 0 0 0 0 0 0 -1.0882 -5.2652 0.0620 N 0 0 0 0 0 0 0.0279 -4.5787 0.1571 C 0 0 0 0 0 0 0.1932 -3.2760 0.2148 N 0 0 0 0 0 0 1.1623 -5.3224 0.2125 N 0 0 0 0 0 0 -3.4840 -5.1451 -0.1800 C 0 0 0 0 0 0 -3.8964 -5.0836 -1.5325 O 0 0 0 0 0 0 -5.1058 -5.5334 -1.8554 C 0 0 0 0 0 0 -5.8917 -6.0148 -1.0379 O 0 0 0 0 0 0 -5.4099 -5.3937 -3.3096 C 0 0 0 0 0 0 -4.4801 -4.8314 -4.2192 C 0 0 0 0 0 0 -4.7999 -4.7137 -5.5867 C 0 0 0 0 0 0 -6.0491 -5.1549 -6.0607 C 0 0 0 0 0 0 -6.9801 -5.7147 -5.1665 C 0 0 0 0 0 0 -6.6620 -5.8333 -3.7989 C 0 0 0 0 0 0 -6.5208 -4.9786 -8.0896 I 0 0 0 0 0 0 -2.3809 1.1145 -0.7408 H 0 0 0 0 0 0 -1.5136 1.9617 -2.0218 H 0 0 0 0 0 0 -1.6881 0.2102 -2.0979 H 0 0 0 0 0 0 0.5653 2.7849 -1.2701 H 0 0 0 0 0 0 2.6887 2.5354 -0.0202 H 0 0 0 0 0 0 3.1041 0.4855 1.3313 H 0 0 0 0 0 0 1.4058 -1.3016 1.4314 H 0 0 0 0 0 0 -1.8787 -0.9016 0.0094 H 0 0 0 0 0 0 1.0658 -6.3083 0.3858 H 0 0 0 0 0 0 2.0093 -4.8512 0.4830 H 0 0 0 0 0 0 -3.4166 -6.1860 0.1401 H 0 0 0 0 0 0 -4.2186 -4.6548 0.4609 H 0 0 0 0 0 0 -3.5136 -4.4845 -3.8822 H 0 0 0 0 0 0 -4.0860 -4.2844 -6.2745 H 0 0 0 0 0 0 -7.9390 -6.0535 -5.5308 H 0 0 0 0 0 0 -7.3875 -6.2656 -3.1237 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 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 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03387164 > -225.007 > 0.000102817 > 1 $$$$ ZINC03391403 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5710 1.3923 -0.8822 C 0 0 0 0 0 0 -0.2005 1.0739 -0.3075 C 0 0 0 0 0 0 0.8070 2.0614 -0.3466 C 0 0 0 0 0 0 2.0866 1.7956 0.1751 C 0 0 0 0 0 0 2.3639 0.5389 0.7425 C 0 0 0 0 0 0 1.3633 -0.4497 0.7859 C 0 0 0 0 0 0 0.0779 -0.1964 0.2560 C 0 0 0 0 0 0 -0.9000 -1.1236 0.3122 N 0 0 0 0 0 0 -0.9721 -2.4791 0.1007 C 0 0 0 0 0 0 -2.2076 -2.9384 0.0901 N 0 0 0 0 0 0 -2.2496 -4.2511 -0.1163 C 0 0 0 0 0 0 -1.2261 -5.0777 -0.3065 N 0 0 0 0 0 0 -0.0782 -4.4403 -0.2731 C 0 0 0 0 0 0 0.1507 -3.1623 -0.0683 N 0 0 0 0 0 0 1.0198 -5.2146 -0.4677 N 0 0 0 0 0 0 -3.6232 -4.8673 -0.2098 C 0 0 0 0 0 0 -4.0325 -4.9772 -1.5602 O 0 0 0 0 0 0 -5.1987 -5.5612 -1.8343 C 0 0 0 0 0 0 -5.9402 -6.0081 -0.9596 O 0 0 0 0 0 0 -5.4737 -5.6142 -3.3037 C 0 0 0 0 0 0 -4.3759 -5.6417 -4.2022 C 0 0 0 0 0 0 -4.5746 -5.7093 -5.5939 C 0 0 0 0 0 0 -5.8789 -5.7496 -6.1136 C 0 0 0 0 0 0 -6.9786 -5.7172 -5.2383 C 0 0 0 0 0 0 -6.7917 -5.6476 -3.8423 C 0 0 0 0 0 0 -8.5418 -5.5479 -2.6863 I 0 0 0 0 0 0 -2.3243 1.3853 -0.0943 H 0 0 0 0 0 0 -1.5870 2.3744 -1.3549 H 0 0 0 0 0 0 -1.8476 0.6550 -1.6367 H 0 0 0 0 0 0 0.6043 3.0305 -0.7784 H 0 0 0 0 0 0 2.8541 2.5554 0.1413 H 0 0 0 0 0 0 3.3433 0.3304 1.1469 H 0 0 0 0 0 0 1.5926 -1.4063 1.2318 H 0 0 0 0 0 0 -1.8227 -0.7269 0.3150 H 0 0 0 0 0 0 0.9012 -6.2110 -0.4015 H 0 0 0 0 0 0 1.9124 -4.8072 -0.2444 H 0 0 0 0 0 0 -3.6030 -5.8530 0.2579 H 0 0 0 0 0 0 -4.3367 -4.2578 0.3469 H 0 0 0 0 0 0 -3.3602 -5.6239 -3.8321 H 0 0 0 0 0 0 -3.7249 -5.7337 -6.2616 H 0 0 0 0 0 0 -6.0371 -5.8019 -7.1812 H 0 0 0 0 0 0 -7.9811 -5.7392 -5.6403 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 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 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03391403 > -219.438 > 0.00012478 > 1 $$$$ ZINC03412139 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.2894 4.0607 -1.4801 C 0 0 0 0 0 0 -1.0277 3.2522 -1.1149 C 0 0 0 0 0 0 -1.2308 2.0836 -0.1117 C 0 0 1 0 0 0 -1.6896 2.5649 1.2704 C 0 0 0 0 0 0 -1.0365 3.3002 2.0136 O 0 0 0 0 0 0 -2.8954 2.0542 1.5233 N 0 0 0 0 0 0 -3.3022 1.2536 0.5337 C 0 0 0 0 0 0 -4.3286 0.5801 0.5180 O 0 0 0 0 0 0 -2.4083 1.3032 -0.4540 N 0 0 0 0 0 0 -3.6154 2.2244 2.7850 C 0 0 0 0 0 0 -4.6223 3.3747 2.6855 C 0 0 0 0 0 0 -4.5971 4.1360 1.7181 O 0 0 0 0 0 0 -5.5026 3.4608 3.6964 N 0 0 0 0 0 0 -6.5490 4.4034 3.8953 C 0 0 0 0 0 0 -6.5090 5.7114 3.3533 C 0 0 0 0 0 0 -7.5553 6.6196 3.5997 C 0 0 0 0 0 0 -8.6471 6.2359 4.3972 C 0 0 0 0 0 0 -8.6904 4.9439 4.9516 C 0 0 0 0 0 0 -7.6464 4.0255 4.7093 C 0 0 0 0 0 0 -7.7285 2.6369 5.3214 C 0 0 0 0 0 0 -10.2013 7.5846 4.7653 I 0 0 0 0 0 0 0.0405 1.2234 0.0211 C 0 0 0 0 0 0 1.2591 1.8232 0.4203 C 0 0 0 0 0 0 2.4367 1.0606 0.5380 C 0 0 0 0 0 0 2.4153 -0.3163 0.2531 C 0 0 0 0 0 0 1.2142 -0.9280 -0.1490 C 0 0 0 0 0 0 0.0359 -0.1653 -0.2660 C 0 0 0 0 0 0 -2.7494 4.5119 -0.5995 H 0 0 0 0 0 0 -2.0408 4.8709 -2.1657 H 0 0 0 0 0 0 -3.0424 3.4427 -1.9695 H 0 0 0 0 0 0 -0.2796 3.9419 -0.7217 H 0 0 0 0 0 0 -0.6022 2.8530 -2.0362 H 0 0 0 0 0 0 -2.5080 0.7974 -1.3173 H 0 0 0 0 0 0 -4.1368 1.3023 3.0469 H 0 0 0 0 0 0 -2.9200 2.4331 3.5997 H 0 0 0 0 0 0 -5.4604 2.7169 4.3724 H 0 0 0 0 0 0 -5.6778 6.0434 2.7490 H 0 0 0 0 0 0 -7.5174 7.6131 3.1780 H 0 0 0 0 0 0 -9.5347 4.6650 5.5646 H 0 0 0 0 0 0 -6.9155 2.4828 6.0310 H 0 0 0 0 0 0 -8.6686 2.4927 5.8547 H 0 0 0 0 0 0 -7.6687 1.8729 4.5453 H 0 0 0 0 0 0 1.2963 2.8785 0.6522 H 0 0 0 0 0 0 3.3566 1.5341 0.8497 H 0 0 0 0 0 0 3.3187 -0.9022 0.3435 H 0 0 0 0 0 0 1.1966 -1.9858 -0.3689 H 0 0 0 0 0 0 -0.8646 -0.6723 -0.5784 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 31 1 0 0 0 2 32 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 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 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03412139 > 3_R_9_4_22_2 > -31.026 > 8.31508e-05 > 1 > 3_R_9_4_22_2 $$$$ ZINC03416516 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.3832 5.0397 4.2122 C 0 0 0 0 0 0 2.0952 4.6528 3.5389 C 0 0 0 0 0 0 0.7604 4.5965 4.0509 C 0 0 0 0 0 0 0.0300 4.1661 2.9834 C 0 0 0 0 0 0 0.8679 3.9807 1.9071 N 0 0 0 0 0 0 2.1398 4.2916 2.2576 N 0 0 0 0 0 0 0.5742 3.5209 0.5603 C 0 0 0 0 0 0 0.7289 2.0100 0.4465 C 0 0 0 0 0 0 -0.3643 1.1802 0.7819 C 0 0 0 0 0 0 -0.2515 -0.2207 0.6985 C 0 0 0 0 0 0 0.9572 -0.8039 0.2763 C 0 0 0 0 0 0 2.0495 0.0162 -0.0641 C 0 0 0 0 0 0 1.9428 1.4187 0.0171 C 0 0 0 0 0 0 3.3130 2.3736 -0.4267 Cl 0 0 0 0 0 0 -1.6662 3.8696 2.8751 Cl 0 0 0 0 0 0 0.2662 4.9139 5.4117 C 0 0 0 0 0 0 -0.9093 4.8021 5.7650 O 0 0 0 0 0 0 1.2433 5.3350 6.2371 O 0 0 0 0 0 0 0.9770 5.6580 7.6030 C 0 0 0 0 0 0 0.8481 4.3887 8.4594 C 0 0 0 0 0 0 1.7848 4.0570 9.1821 O 0 0 0 0 0 0 -0.3066 3.7086 8.3483 N 0 0 0 0 0 0 -0.7166 2.5089 8.9888 C 0 0 0 0 0 0 -1.7859 1.7945 8.3863 C 0 0 0 0 0 0 -2.2765 0.5985 8.9572 C 0 0 0 0 0 0 -1.6779 0.1457 10.1420 C 0 0 0 0 0 0 -0.6463 0.8370 10.7410 C 0 0 0 0 0 0 -0.1392 2.0271 10.1951 C 0 0 0 0 0 0 -0.2612 0.1885 11.8696 O 0 0 0 0 0 0 -1.0830 -0.9467 11.9605 C 0 0 0 0 0 0 -1.9717 -0.9590 10.8727 O 0 0 0 0 0 0 3.3501 6.0721 4.5593 H 0 0 0 0 0 0 3.5826 4.4013 5.0729 H 0 0 0 0 0 0 4.2333 4.9486 3.5349 H 0 0 0 0 0 0 1.2214 4.0429 -0.1445 H 0 0 0 0 0 0 -0.4448 3.8087 0.3016 H 0 0 0 0 0 0 -1.2977 1.6150 1.1086 H 0 0 0 0 0 0 -1.0922 -0.8477 0.9599 H 0 0 0 0 0 0 1.0478 -1.8786 0.2122 H 0 0 0 0 0 0 2.9774 -0.4299 -0.3905 H 0 0 0 0 0 0 1.8088 6.2541 7.9795 H 0 0 0 0 0 0 0.0842 6.2781 7.7037 H 0 0 0 0 0 0 -0.9279 4.0600 7.6288 H 0 0 0 0 0 0 -2.2366 2.1565 7.4731 H 0 0 0 0 0 0 -3.0859 0.0486 8.5009 H 0 0 0 0 0 0 0.6624 2.5405 10.7040 H 0 0 0 0 0 0 -1.6462 -0.9168 12.8940 H 0 0 0 0 0 0 -0.4664 -1.8461 11.9398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 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 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 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 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03416516 > 9.43722 > 9.70731e-05 > 1 $$$$ ZINC03417499 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.6994 3.5036 1.3952 C 0 0 0 0 0 0 -0.7110 1.9681 1.5141 C 0 0 1 0 0 0 0.0045 1.4855 2.7715 C 0 0 0 0 0 0 1.1837 1.7289 3.0277 O 0 0 0 0 0 0 -0.8398 0.7286 3.4783 N 0 0 0 0 0 0 -2.0609 0.7170 2.9255 C 0 0 0 0 0 0 -3.0464 0.1091 3.3338 O 0 0 0 0 0 0 -2.0395 1.4701 1.8234 N 0 0 0 0 0 0 -0.4306 -0.1577 4.5720 C 0 0 0 0 0 0 -0.1039 -1.5644 4.0755 C 0 0 0 0 0 0 -0.1287 -2.6277 4.9029 C 0 0 0 0 0 0 0.1572 -3.9712 4.4108 C 0 0 0 0 0 0 0.1460 -4.9456 5.1668 O 0 0 0 0 0 0 0.4312 -4.0680 3.0728 N 0 0 0 0 0 0 0.7045 -5.3450 2.5255 C 0 0 0 0 0 0 0.9772 -5.4982 1.2232 C 0 0 0 0 0 0 1.0019 -4.3611 0.3397 C 0 0 0 0 0 0 0.7474 -3.1296 0.8237 C 0 0 0 0 0 0 0.4425 -2.9095 2.2303 C 0 0 0 0 0 0 0.1886 -1.7394 2.7203 N 0 0 0 0 0 0 1.3476 -7.2993 0.5039 Br 0 0 0 0 0 0 -0.1073 1.2546 0.2785 C 0 0 0 0 0 0 -0.9556 1.3042 -1.0031 C 0 0 0 0 0 0 -0.4245 0.3343 -2.0403 C 0 0 0 0 0 0 0.5720 0.7415 -2.9511 C 0 0 0 0 0 0 1.0805 -0.1715 -3.8956 C 0 0 0 0 0 0 0.5961 -1.4936 -3.9311 C 0 0 0 0 0 0 -0.3979 -1.9035 -3.0216 C 0 0 0 0 0 0 -0.9073 -0.9912 -2.0773 C 0 0 0 0 0 0 -1.3486 3.8489 0.5908 H 0 0 0 0 0 0 -1.0329 3.9815 2.3176 H 0 0 0 0 0 0 0.3071 3.8702 1.1877 H 0 0 0 0 0 0 -2.8479 1.6004 1.2379 H 0 0 0 0 0 0 0.4429 0.2486 5.0851 H 0 0 0 0 0 0 -1.2282 -0.2080 5.3156 H 0 0 0 0 0 0 -0.3681 -2.4988 5.9480 H 0 0 0 0 0 0 0.6792 -6.1818 3.2105 H 0 0 0 0 0 0 1.2270 -4.4981 -0.7080 H 0 0 0 0 0 0 0.7778 -2.3018 0.1302 H 0 0 0 0 0 0 0.0567 0.2038 0.5273 H 0 0 0 0 0 0 0.8869 1.6539 0.0701 H 0 0 0 0 0 0 -1.9937 1.0440 -0.7963 H 0 0 0 0 0 0 -0.9680 2.3145 -1.4139 H 0 0 0 0 0 0 0.9537 1.7522 -2.9263 H 0 0 0 0 0 0 1.8437 0.1426 -4.5930 H 0 0 0 0 0 0 0.9861 -2.1921 -4.6574 H 0 0 0 0 0 0 -0.7713 -2.9170 -3.0506 H 0 0 0 0 0 0 -1.6677 -1.3143 -1.3806 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 8 1 0 0 0 2 3 1 0 0 0 2 22 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 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 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 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 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03417499 > 2_R_8_3_22_1 > -2.63637 > 0.000131122 > 1 > 2_R_8_3_22_1 $$$$ ZINC03455157 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.9594 4.7571 4.7302 C 0 0 0 0 0 0 -1.8771 3.2465 4.6118 C 0 0 0 0 0 0 -1.4901 2.6559 3.3902 C 0 0 0 0 0 0 -1.4132 1.2524 3.2579 C 0 0 0 0 0 0 -1.7135 0.4386 4.3766 C 0 0 0 0 0 0 -2.1001 1.0259 5.5960 C 0 0 0 0 0 0 -2.1850 2.4245 5.7178 C 0 0 0 0 0 0 -2.7112 3.1829 7.3841 Br 0 0 0 0 0 0 -1.0009 0.7439 1.9963 N 0 0 0 0 0 0 -1.1119 -0.4988 1.4916 C 0 0 0 0 0 0 -1.6130 -1.4514 2.0826 O 0 0 0 0 0 0 -0.5609 -0.7062 0.0838 C 0 0 0 0 0 0 -0.9943 0.6368 -1.0643 S 0 0 0 0 0 0 -0.0605 0.1481 -2.5624 C 0 0 0 0 0 0 0.6631 -0.9305 -2.6119 N 0 0 0 0 0 0 1.3898 -1.2260 -3.7682 C 0 0 0 0 0 0 2.1613 -2.4051 -3.8154 C 0 0 0 0 0 0 2.9088 -2.7190 -4.9672 C 0 0 0 0 0 0 2.8896 -1.8543 -6.0785 C 0 0 0 0 0 0 2.1206 -0.6750 -6.0370 C 0 0 0 0 0 0 1.3707 -0.3615 -4.8822 C 0 0 0 0 0 0 0.5350 0.8811 -4.8035 C 0 0 0 0 0 0 0.5103 1.6665 -5.7555 O 0 0 0 0 0 0 -0.1766 1.0606 -3.6562 N 0 0 0 0 0 0 -1.0817 2.2338 -3.5742 C 0 0 0 0 0 0 -0.3957 3.4617 -2.9398 C 0 0 0 0 0 0 -1.3216 4.6819 -2.8727 C 0 0 0 0 0 0 -0.6636 5.7152 -2.1723 O 0 0 0 0 0 0 -2.9726 5.0609 4.9954 H 0 0 0 0 0 0 -1.2815 5.1131 5.5066 H 0 0 0 0 0 0 -1.6921 5.2505 3.7957 H 0 0 0 0 0 0 -1.2563 3.2911 2.5481 H 0 0 0 0 0 0 -1.6496 -0.6380 4.3301 H 0 0 0 0 0 0 -2.3311 0.4000 6.4452 H 0 0 0 0 0 0 -0.6249 1.4247 1.3549 H 0 0 0 0 0 0 -0.9354 -1.6498 -0.3155 H 0 0 0 0 0 0 0.5237 -0.7958 0.1504 H 0 0 0 0 0 0 2.1828 -3.0735 -2.9665 H 0 0 0 0 0 0 3.4979 -3.6240 -4.9973 H 0 0 0 0 0 0 3.4632 -2.0945 -6.9622 H 0 0 0 0 0 0 2.1051 -0.0118 -6.8907 H 0 0 0 0 0 0 -1.4317 2.5144 -4.5697 H 0 0 0 0 0 0 -2.0134 1.9958 -3.0623 H 0 0 0 0 0 0 -0.0487 3.2223 -1.9347 H 0 0 0 0 0 0 0.4959 3.7215 -3.5134 H 0 0 0 0 0 0 -1.5790 5.0228 -3.8770 H 0 0 0 0 0 0 -2.2522 4.4367 -2.3587 H 0 0 0 0 0 0 -1.1807 6.5061 -2.2293 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 9 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 35 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 12 37 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 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 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03455157 > 4.75622 > 0.0001018 > 1 $$$$ ZINC03461973 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.1685 -8.9964 -3.8169 C 0 0 0 0 0 0 -1.5354 -10.2504 -4.3986 C 0 0 0 0 0 0 -2.3048 -11.4304 -4.4818 C 0 0 0 0 0 0 -1.7497 -12.6078 -5.0143 C 0 0 0 0 0 0 -0.4207 -12.6108 -5.4712 C 0 0 0 0 0 0 0.3551 -11.4391 -5.3930 C 0 0 0 0 0 0 -0.1908 -10.2505 -4.8487 C 0 0 0 0 0 0 0.5378 -9.0330 -4.7583 N 0 0 0 0 0 0 1.8600 -8.7964 -4.8341 C 0 0 0 0 0 0 2.7174 -9.6562 -5.0209 O 0 0 0 0 0 0 2.2837 -7.3358 -4.6712 C 0 0 0 0 0 0 1.3259 -6.6544 -3.8662 O 0 0 0 0 0 0 1.4048 -5.3228 -3.7197 C 0 0 0 0 0 0 2.2580 -4.6294 -4.2720 O 0 0 0 0 0 0 0.3342 -4.7817 -2.8366 C 0 0 0 0 0 0 -0.4679 -5.6277 -2.0335 C 0 0 0 0 0 0 -1.4639 -5.0830 -1.2015 C 0 0 0 0 0 0 -1.6729 -3.6921 -1.1680 C 0 0 0 0 0 0 -0.8947 -2.8343 -1.9725 C 0 0 0 0 0 0 0.1178 -3.3861 -2.7932 C 0 0 0 0 0 0 -1.1425 -1.4387 -1.8775 N 0 0 0 0 0 0 -0.9221 -0.4862 -2.7994 C 0 0 0 0 0 0 -0.4822 -0.6931 -3.9267 O 0 0 0 0 0 0 -1.2835 0.9346 -2.3888 C 0 0 0 0 0 0 -2.9022 -14.3479 -5.1308 I 0 0 0 0 0 0 -2.1723 -8.1907 -4.5517 H 0 0 0 0 0 0 -3.2012 -9.1751 -3.5158 H 0 0 0 0 0 0 -1.6187 -8.6656 -2.9356 H 0 0 0 0 0 0 -3.3287 -11.4431 -4.1380 H 0 0 0 0 0 0 0.0053 -13.5127 -5.8853 H 0 0 0 0 0 0 1.3671 -11.4792 -5.7660 H 0 0 0 0 0 0 -0.0036 -8.2123 -4.5369 H 0 0 0 0 0 0 2.3587 -6.8859 -5.6630 H 0 0 0 0 0 0 3.2699 -7.2891 -4.2059 H 0 0 0 0 0 0 -0.3174 -6.6975 -2.0320 H 0 0 0 0 0 0 -2.0667 -5.7330 -0.5836 H 0 0 0 0 0 0 -2.4426 -3.2924 -0.5239 H 0 0 0 0 0 0 0.7428 -2.7435 -3.3982 H 0 0 0 0 0 0 -1.5946 -1.1297 -1.0328 H 0 0 0 0 0 0 -2.3524 1.0171 -2.1932 H 0 0 0 0 0 0 -0.7347 1.2276 -1.4939 H 0 0 0 0 0 0 -1.0296 1.6345 -3.1857 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 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 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 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 35 1 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 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 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 > ZINC03461973 > -17.876 > 9.69581e-05 > 1 $$$$ ZINC03470693 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 10.0330 1.6362 -8.4171 C 0 0 0 0 0 0 10.6802 2.8125 -8.0006 C 0 0 0 0 0 0 10.5003 3.2801 -6.6860 C 0 0 0 0 0 0 9.6717 2.5872 -5.7802 C 0 0 0 0 0 0 8.9987 1.4061 -6.2017 C 0 0 0 0 0 0 9.2015 0.9381 -7.5205 C 0 0 0 0 0 0 8.0993 0.6131 -5.3458 C 0 0 0 0 0 0 7.2800 1.1444 -4.5115 N 0 0 0 0 0 0 6.5085 0.3091 -3.7750 N 0 0 0 0 0 0 5.6116 0.7177 -2.8650 C 0 0 0 0 0 0 5.4081 1.8933 -2.5677 O 0 0 0 0 0 0 4.8795 -0.3817 -2.1556 C 0 0 0 0 0 0 4.4221 -1.5278 -2.8499 C 0 0 0 0 0 0 3.6985 -2.5310 -2.1722 C 0 0 0 0 0 0 3.4141 -2.3885 -0.7995 C 0 0 0 0 0 0 3.8541 -1.2405 -0.1124 C 0 0 0 0 0 0 4.5909 -0.2460 -0.7805 C 0 0 0 0 0 0 3.4742 -1.0409 1.6272 S 0 0 0 0 0 0 4.5739 -0.2987 2.2603 O 0 0 0 0 0 0 3.0459 -2.3429 2.1604 O 0 0 0 0 0 0 2.0825 -0.0038 1.6175 N 0 0 0 0 0 0 0.7652 -0.5568 1.2484 C 0 0 0 0 0 0 0.3724 -0.1593 -0.1851 C 0 0 0 0 0 0 0.4265 1.3619 -0.3680 C 0 0 0 0 0 0 1.8273 1.8755 -0.0151 C 0 0 0 0 0 0 2.2448 1.4502 1.4060 C 0 0 0 0 0 0 9.5661 3.2734 -4.0018 Br 0 0 0 0 0 0 10.1714 1.2711 -9.4251 H 0 0 0 0 0 0 11.3193 3.3532 -8.6844 H 0 0 0 0 0 0 11.0089 4.1756 -6.3596 H 0 0 0 0 0 0 8.7052 0.0406 -7.8613 H 0 0 0 0 0 0 8.1280 -0.4710 -5.4657 H 0 0 0 0 0 0 6.6520 -0.6782 -3.9117 H 0 0 0 0 0 0 4.6046 -1.6373 -3.9096 H 0 0 0 0 0 0 3.3508 -3.4045 -2.7053 H 0 0 0 0 0 0 2.8547 -3.1459 -0.2694 H 0 0 0 0 0 0 4.9178 0.6280 -0.2335 H 0 0 0 0 0 0 0.0236 -0.1823 1.9548 H 0 0 0 0 0 0 0.7671 -1.6420 1.3579 H 0 0 0 0 0 0 -0.6310 -0.5245 -0.4067 H 0 0 0 0 0 0 1.0381 -0.6408 -0.9018 H 0 0 0 0 0 0 0.1753 1.6293 -1.3949 H 0 0 0 0 0 0 -0.3155 1.8396 0.2730 H 0 0 0 0 0 0 2.5450 1.5073 -0.7469 H 0 0 0 0 0 0 1.8550 2.9629 -0.0947 H 0 0 0 0 0 0 1.6316 1.9729 2.1407 H 0 0 0 0 0 0 3.2744 1.7498 1.6060 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 30 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 31 1 0 0 0 7 8 2 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 17 2 0 0 0 12 13 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 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 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 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03470693 > 22.0347 > 9.60618e-05 > 1 $$$$ ZINC03481530 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.1949 -7.3400 7.3820 C 0 0 0 0 0 0 7.0891 -5.9327 7.9954 C 0 0 0 0 0 0 8.3126 -5.6614 8.8992 C 0 0 0 0 0 0 6.8461 -4.8669 6.8909 C 0 0 1 0 0 0 6.1295 -5.2818 6.1799 H 0 0 0 0 0 0 6.2395 -3.5469 7.4248 C 0 0 0 0 0 0 6.5797 -2.9856 8.4651 O 0 0 0 0 0 0 5.3514 -3.0678 6.5511 O 0 0 0 0 0 0 4.8096 -1.7653 6.7177 C 0 0 0 0 0 0 4.2612 -1.2774 5.3754 C 0 0 0 0 0 0 3.2220 -0.6202 5.3603 O 0 0 0 0 0 0 4.9747 -1.6085 4.2821 N 0 0 0 0 0 0 4.7355 -1.3070 2.9130 C 0 0 0 0 0 0 3.8570 -0.2743 2.4730 C 0 0 0 0 0 0 3.6764 -0.0129 1.0956 C 0 0 0 0 0 0 4.3931 -0.7958 0.1788 C 0 0 0 0 0 0 5.2518 -1.7899 0.5953 C 0 0 0 0 0 0 5.4494 -2.0701 1.9562 C 0 0 0 0 0 0 5.8161 -2.3857 -0.4859 O 0 0 0 0 0 0 5.2817 -1.7309 -1.6071 C 0 0 0 0 0 0 4.3903 -0.7342 -1.1767 O 0 0 0 0 0 0 8.0900 -4.6414 6.1518 N 0 0 0 0 0 0 8.2686 -3.8371 5.0950 C 0 0 0 0 0 0 7.3571 -3.2152 4.5520 O 0 0 0 0 0 0 9.6864 -3.7393 4.6157 C 0 0 0 0 0 0 10.7100 -3.4557 5.5510 C 0 0 0 0 0 0 12.0494 -3.3304 5.1351 C 0 0 0 0 0 0 12.3786 -3.4842 3.7764 C 0 0 0 0 0 0 11.3678 -3.7635 2.8379 C 0 0 0 0 0 0 10.0246 -3.8915 3.2451 C 0 0 0 0 0 0 8.7297 -4.3186 1.9099 Br 0 0 0 0 0 0 6.3078 -7.5825 6.7955 H 0 0 0 0 0 0 8.0597 -7.4316 6.7242 H 0 0 0 0 0 0 7.2874 -8.1018 8.1569 H 0 0 0 0 0 0 6.2078 -5.9382 8.6403 H 0 0 0 0 0 0 8.2608 -4.6826 9.3757 H 0 0 0 0 0 0 8.3684 -6.3976 9.7017 H 0 0 0 0 0 0 9.2529 -5.7135 8.3509 H 0 0 0 0 0 0 5.5641 -1.0500 7.0513 H 0 0 0 0 0 0 4.0144 -1.7854 7.4644 H 0 0 0 0 0 0 5.7756 -2.2119 4.4613 H 0 0 0 0 0 0 3.3139 0.3393 3.1753 H 0 0 0 0 0 0 3.0106 0.7668 0.7578 H 0 0 0 0 0 0 6.1312 -2.8543 2.2504 H 0 0 0 0 0 0 4.7520 -2.4506 -2.2322 H 0 0 0 0 0 0 6.0884 -1.2766 -2.1834 H 0 0 0 0 0 0 8.9068 -5.1041 6.5139 H 0 0 0 0 0 0 10.4684 -3.3129 6.5951 H 0 0 0 0 0 0 12.8232 -3.1075 5.8566 H 0 0 0 0 0 0 13.4047 -3.3861 3.4521 H 0 0 0 0 0 0 11.6205 -3.8850 1.7946 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 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 44 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC03481530 > 4_S_22_6_2_5 > -3.82357 > 0.000108097 > 1 > 4_S_22_6_2_5 $$$$ ZINC03503094 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.8381 -1.0521 -2.0693 C 0 0 0 0 0 0 3.6228 -0.7147 -0.5808 C 0 0 1 0 0 0 3.7001 -1.9663 0.2982 C 0 0 0 0 0 0 2.9221 -2.9198 0.2339 O 0 0 0 0 0 0 4.7313 -1.8421 1.1342 N 0 0 0 0 0 0 5.3439 -0.6646 0.9778 C 0 0 0 0 0 0 6.2655 -0.2248 1.6585 O 0 0 0 0 0 0 4.7878 -0.0267 -0.0530 N 0 0 0 0 0 0 5.0463 -2.7982 2.1959 C 0 0 0 0 0 0 6.0619 -3.8382 1.7121 C 0 0 0 0 0 0 6.5564 -3.7433 0.5890 O 0 0 0 0 0 0 6.3369 -4.8268 2.5793 N 0 0 0 0 0 0 7.2310 -5.9236 2.4300 C 0 0 0 0 0 0 7.0237 -7.0462 3.2611 C 0 0 0 0 0 0 7.8794 -8.1623 3.1828 C 0 0 0 0 0 0 8.9576 -8.1614 2.2779 C 0 0 0 0 0 0 9.1822 -7.0426 1.4549 C 0 0 0 0 0 0 8.3270 -5.9264 1.5316 C 0 0 0 0 0 0 10.6502 -7.0382 0.2448 Br 0 0 0 0 0 0 2.3030 0.0407 -0.3379 C 0 0 0 0 0 0 1.0808 -0.5305 -0.7538 C 0 0 0 0 0 0 -0.1366 0.1421 -0.5501 C 0 0 0 0 0 0 -0.1627 1.4112 0.0758 C 0 0 0 0 0 0 1.0510 1.9993 0.4970 C 0 0 0 0 0 0 2.2730 1.3122 0.2851 C 0 0 0 0 0 0 0.9656 3.2365 1.1025 O 0 0 0 0 0 0 2.1552 3.8510 1.5729 C 0 0 0 0 0 0 -1.3205 2.1250 0.3074 O 0 0 0 0 0 0 -2.5570 1.5612 -0.1019 C 0 0 0 0 0 0 3.8676 -0.1485 -2.6782 H 0 0 0 0 0 0 4.7746 -1.5901 -2.2259 H 0 0 0 0 0 0 3.0404 -1.6856 -2.4579 H 0 0 0 0 0 0 5.0961 0.8762 -0.3724 H 0 0 0 0 0 0 5.4540 -2.2807 3.0659 H 0 0 0 0 0 0 4.1397 -3.3054 2.5302 H 0 0 0 0 0 0 5.7951 -4.8177 3.4282 H 0 0 0 0 0 0 6.2008 -7.0673 3.9612 H 0 0 0 0 0 0 7.7095 -9.0204 3.8167 H 0 0 0 0 0 0 9.6170 -9.0147 2.2145 H 0 0 0 0 0 0 8.5389 -5.0809 0.8946 H 0 0 0 0 0 0 1.0663 -1.5031 -1.2256 H 0 0 0 0 0 0 -1.0411 -0.3423 -0.8830 H 0 0 0 0 0 0 3.1968 1.7636 0.6054 H 0 0 0 0 0 0 1.9059 4.8057 2.0359 H 0 0 0 0 0 0 2.6496 3.2385 2.3282 H 0 0 0 0 0 0 2.8494 4.0532 0.7563 H 0 0 0 0 0 0 -2.5860 1.4040 -1.1809 H 0 0 0 0 0 0 -2.7533 0.6173 0.4085 H 0 0 0 0 0 0 -3.3652 2.2468 0.1524 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 8 1 0 0 0 2 3 1 0 0 0 2 20 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503094 > 2_R_8_3_20_1 > -23.5031 > 0.000123987 > 1 > 2_R_8_3_20_1 $$$$ ZINC03503095 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.0297 3.6895 -1.9439 C 0 0 0 0 0 0 -2.5515 3.7608 -0.4804 C 0 0 2 0 0 0 -3.6092 3.2190 0.4857 C 0 0 0 0 0 0 -4.0154 2.0558 0.5019 O 0 0 0 0 0 0 -3.9991 4.2054 1.2937 N 0 0 0 0 0 0 -3.3283 5.3334 1.0416 C 0 0 0 0 0 0 -3.4033 6.3833 1.6727 O 0 0 0 0 0 0 -2.5499 5.1395 -0.0238 N 0 0 0 0 0 0 -4.9187 4.0324 2.4185 C 0 0 0 0 0 0 -6.3569 4.3633 2.0071 C 0 0 0 0 0 0 -6.6099 4.6782 0.8442 O 0 0 0 0 0 0 -7.2695 4.2972 2.9913 N 0 0 0 0 0 0 -8.6714 4.5354 2.9318 C 0 0 0 0 0 0 -9.4299 4.4533 1.7379 C 0 0 0 0 0 0 -10.8196 4.6827 1.7595 C 0 0 0 0 0 0 -11.4674 4.9874 2.9714 C 0 0 0 0 0 0 -10.7240 5.0580 4.1634 C 0 0 0 0 0 0 -9.3345 4.8287 4.1436 C 0 0 0 0 0 0 -11.5954 5.4599 5.8058 Br 0 0 0 0 0 0 -1.2042 3.0449 -0.2710 C 0 0 0 0 0 0 -1.0714 1.6834 -0.6199 C 0 0 0 0 0 0 0.1497 1.0094 -0.4457 C 0 0 0 0 0 0 1.2763 1.6841 0.0822 C 0 0 0 0 0 0 1.1627 3.0475 0.4352 C 0 0 0 0 0 0 -0.0737 3.7174 0.2538 C 0 0 0 0 0 0 2.2921 3.6541 0.9460 O 0 0 0 0 0 0 2.2150 5.0120 1.3513 C 0 0 0 0 0 0 2.5028 1.0839 0.2800 O 0 0 0 0 0 0 2.6482 -0.2869 -0.0576 C 0 0 0 0 0 0 -3.1689 2.6591 -2.2719 H 0 0 0 0 0 0 -3.9868 4.1965 -2.0769 H 0 0 0 0 0 0 -2.3099 4.1551 -2.6171 H 0 0 0 0 0 0 -1.9607 5.8562 -0.4128 H 0 0 0 0 0 0 -4.8804 3.0062 2.7880 H 0 0 0 0 0 0 -4.6244 4.6751 3.2499 H 0 0 0 0 0 0 -6.8987 4.1005 3.9069 H 0 0 0 0 0 0 -8.9682 4.2082 0.7924 H 0 0 0 0 0 0 -11.3883 4.6217 0.8430 H 0 0 0 0 0 0 -12.5330 5.1636 2.9899 H 0 0 0 0 0 0 -8.7866 4.8897 5.0720 H 0 0 0 0 0 0 -1.9161 1.1373 -1.0162 H 0 0 0 0 0 0 0.1942 -0.0318 -0.7241 H 0 0 0 0 0 0 -0.1569 4.7572 0.5217 H 0 0 0 0 0 0 3.1820 5.3231 1.7463 H 0 0 0 0 0 0 1.9775 5.6659 0.5112 H 0 0 0 0 0 0 1.4765 5.1517 2.1419 H 0 0 0 0 0 0 1.9764 -0.9154 0.5284 H 0 0 0 0 0 0 2.4706 -0.4569 -1.1203 H 0 0 0 0 0 0 3.6682 -0.6033 0.1601 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 8 1 0 0 0 2 3 1 0 0 0 2 20 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03503095 > 2_S_8_3_20_1 > -23.5079 > 9.22204e-05 > 1 > 2_S_8_3_20_1 $$$$ ZINC03517269 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.2834 13.4785 -1.5394 C 0 0 0 0 0 0 6.3943 12.5974 -1.6139 O 0 0 0 0 0 0 6.2102 11.2864 -1.2328 C 0 0 0 0 0 0 4.9927 10.7606 -0.7419 C 0 0 0 0 0 0 4.8991 9.4046 -0.3777 C 0 0 0 0 0 0 6.0083 8.5327 -0.5046 C 0 0 0 0 0 0 7.2372 9.0695 -0.9717 C 0 0 0 0 0 0 7.3205 10.4292 -1.3375 C 0 0 0 0 0 0 8.4893 8.2145 -1.0900 C 0 0 0 0 0 0 8.4448 6.9656 -0.2054 C 0 0 0 0 0 0 7.1372 6.2049 -0.4320 C 0 0 0 0 0 0 5.8961 7.0557 -0.0754 C 0 0 2 0 0 0 4.6282 6.3859 -0.6131 C 0 0 0 0 0 0 4.3578 6.2386 -1.8059 O 0 0 0 0 0 0 3.8720 6.0162 0.4216 N 0 0 0 0 0 0 4.4095 6.4082 1.5822 C 0 0 0 0 0 0 3.8983 6.3014 2.6929 O 0 0 0 0 0 0 5.5974 6.9639 1.3399 N 0 0 0 0 0 0 2.5410 5.4225 0.2916 C 0 0 0 0 0 0 2.6235 3.8927 0.2994 C 0 0 0 0 0 0 3.7010 3.3329 0.5008 O 0 0 0 0 0 0 1.4692 3.2484 0.0594 N 0 0 0 0 0 0 1.2219 1.8482 0.0087 C 0 0 0 0 0 0 0.0724 1.4178 -0.6893 C 0 0 0 0 0 0 -0.2470 0.0481 -0.7664 C 0 0 0 0 0 0 0.5766 -0.9039 -0.1367 C 0 0 0 0 0 0 1.7167 -0.4856 0.5736 C 0 0 0 0 0 0 2.0377 0.8834 0.6508 C 0 0 0 0 0 0 2.8184 -1.7738 1.4374 Br 0 0 0 0 0 0 4.4638 13.1415 -2.1754 H 0 0 0 0 0 0 4.9268 13.5839 -0.5140 H 0 0 0 0 0 0 5.5846 14.4669 -1.8864 H 0 0 0 0 0 0 4.1146 11.3778 -0.6327 H 0 0 0 0 0 0 3.9554 9.0419 0.0013 H 0 0 0 0 0 0 8.2540 10.8317 -1.7032 H 0 0 0 0 0 0 8.6007 7.9249 -2.1359 H 0 0 0 0 0 0 9.3669 8.8114 -0.8374 H 0 0 0 0 0 0 9.3015 6.3257 -0.4189 H 0 0 0 0 0 0 8.5228 7.2529 0.8439 H 0 0 0 0 0 0 7.1362 5.2652 0.1232 H 0 0 0 0 0 0 7.0926 5.9228 -1.4862 H 0 0 0 0 0 0 6.1757 7.3718 2.0551 H 0 0 0 0 0 0 2.0656 5.7553 -0.6325 H 0 0 0 0 0 0 1.8961 5.7474 1.1098 H 0 0 0 0 0 0 0.6862 3.8387 -0.1698 H 0 0 0 0 0 0 -0.5718 2.1327 -1.1810 H 0 0 0 0 0 0 -1.1241 -0.2737 -1.3090 H 0 0 0 0 0 0 0.3357 -1.9555 -0.1925 H 0 0 0 0 0 0 2.9124 1.1681 1.2161 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03517269 > 12_R_18_13_6_11 > -18.7077 > 5.4582e-05 > 1 > 12_R_18_13_6_11 $$$$ ZINC03517270 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.2266 0.9504 2.4495 C 0 0 0 0 0 0 -6.4973 0.7909 1.2418 O 0 0 0 0 0 0 -5.1282 0.9378 1.2854 C 0 0 0 0 0 0 -4.3917 1.2154 2.4602 C 0 0 0 0 0 0 -2.9917 1.3471 2.4071 C 0 0 0 0 0 0 -2.2898 1.2106 1.1849 C 0 0 0 0 0 0 -3.0289 0.9248 0.0066 C 0 0 0 0 0 0 -4.4318 0.7936 0.0715 C 0 0 0 0 0 0 -2.3532 0.7164 -1.3420 C 0 0 0 0 0 0 -0.9086 1.2236 -1.4031 C 0 0 0 0 0 0 -0.1246 0.8163 -0.1506 C 0 0 0 0 0 0 -0.7597 1.3702 1.1457 C 0 0 1 0 0 0 -0.3632 2.8311 1.3928 C 0 0 0 0 0 0 -0.7029 3.7871 0.6936 O 0 0 0 0 0 0 0.3885 2.8900 2.4931 N 0 0 0 0 0 0 0.4955 1.6911 3.0740 C 0 0 0 0 0 0 1.0390 1.4481 4.1473 O 0 0 0 0 0 0 -0.1136 0.7866 2.3068 N 0 0 0 0 0 0 0.8762 4.1353 3.0869 C 0 0 0 0 0 0 2.2864 4.4638 2.5865 C 0 0 0 0 0 0 2.8590 3.7016 1.8076 O 0 0 0 0 0 0 2.8212 5.5983 3.0689 N 0 0 0 0 0 0 4.0919 6.1779 2.7954 C 0 0 0 0 0 0 4.8462 5.8971 1.6293 C 0 0 0 0 0 0 6.0891 6.5251 1.4163 C 0 0 0 0 0 0 6.5875 7.4445 2.3584 C 0 0 0 0 0 0 5.8390 7.7389 3.5122 C 0 0 0 0 0 0 4.5962 7.1121 3.7266 C 0 0 0 0 0 0 6.5030 8.9878 4.7842 Br 0 0 0 0 0 0 -6.9348 0.2068 3.1923 H 0 0 0 0 0 0 -7.0945 1.9500 2.8659 H 0 0 0 0 0 0 -8.2893 0.8154 2.2483 H 0 0 0 0 0 0 -4.8773 1.3330 3.4165 H 0 0 0 0 0 0 -2.4631 1.5636 3.3234 H 0 0 0 0 0 0 -4.9925 0.5729 -0.8253 H 0 0 0 0 0 0 -2.9431 1.1970 -2.1240 H 0 0 0 0 0 0 -2.3710 -0.3532 -1.5551 H 0 0 0 0 0 0 -0.9134 2.3107 -1.4914 H 0 0 0 0 0 0 -0.4191 0.8499 -2.3028 H 0 0 0 0 0 0 -0.0919 -0.2727 -0.1032 H 0 0 0 0 0 0 0.9124 1.1459 -0.2411 H 0 0 0 0 0 0 -0.1910 -0.1859 2.5533 H 0 0 0 0 0 0 0.2069 4.9618 2.8419 H 0 0 0 0 0 0 0.8911 4.0578 4.1753 H 0 0 0 0 0 0 2.2615 6.0776 3.7556 H 0 0 0 0 0 0 4.4880 5.2076 0.8787 H 0 0 0 0 0 0 6.6584 6.3012 0.5259 H 0 0 0 0 0 0 7.5404 7.9272 2.1966 H 0 0 0 0 0 0 4.0414 7.3547 4.6206 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03517270 > 12_S_18_13_6_11 > -21.3976 > 7.1987e-05 > 1 > 12_S_18_13_6_11 $$$$ ZINC03519359 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.3000 2.7254 3.6385 C 0 0 0 0 0 0 -2.5626 1.4300 3.1524 C 0 0 0 0 0 0 -1.8339 0.9266 2.0573 C 0 0 0 0 0 0 -0.8389 1.7174 1.4453 C 0 0 0 0 0 0 -0.5798 3.0157 1.9327 C 0 0 0 0 0 0 -1.3089 3.5181 3.0281 C 0 0 0 0 0 0 -0.0588 1.1783 0.2628 C 0 0 0 0 0 0 -0.7560 1.4873 -1.0711 C 0 0 0 0 0 0 -0.0095 0.9242 -2.2965 C 0 0 1 0 0 0 0.0793 -0.1620 -2.2499 H 0 0 0 0 0 0 -0.6542 1.3214 -3.6129 C 0 0 0 0 0 0 -1.8363 1.1286 -3.8933 O 0 0 0 0 0 0 0.2604 1.9358 -4.3636 N 0 0 0 0 0 0 1.4057 2.1075 -3.6930 C 0 0 0 0 0 0 2.3969 2.7140 -4.0868 O 0 0 0 0 0 0 1.2931 1.5322 -2.4939 N 0 0 0 0 0 0 -0.0173 2.5350 -5.6695 C 0 0 0 0 0 0 0.3535 1.5756 -6.8044 C 0 0 0 0 0 0 0.7228 0.4296 -6.5492 O 0 0 0 0 0 0 0.2497 2.0844 -8.0421 N 0 0 0 0 0 0 0.5228 1.4830 -9.3019 C 0 0 0 0 0 0 0.6467 0.0852 -9.4981 C 0 0 0 0 0 0 0.9040 -0.4342 -10.7817 C 0 0 0 0 0 0 1.0334 0.4323 -11.8827 C 0 0 0 0 0 0 0.9000 1.8210 -11.6985 C 0 0 0 0 0 0 0.6427 2.3448 -10.4168 C 0 0 0 0 0 0 0.4436 4.4196 -10.1968 I 0 0 0 0 0 0 -2.8596 3.1113 4.4783 H 0 0 0 0 0 0 -3.3244 0.8224 3.6191 H 0 0 0 0 0 0 -2.0442 -0.0670 1.6884 H 0 0 0 0 0 0 0.1766 3.6319 1.4685 H 0 0 0 0 0 0 -1.1086 4.5126 3.3997 H 0 0 0 0 0 0 0.0666 0.1010 0.3804 H 0 0 0 0 0 0 0.9441 1.6063 0.2782 H 0 0 0 0 0 0 -1.7636 1.0676 -1.0494 H 0 0 0 0 0 0 -0.8858 2.5661 -1.1741 H 0 0 0 0 0 0 2.0403 1.5169 -1.8192 H 0 0 0 0 0 0 -1.0738 2.7943 -5.7557 H 0 0 0 0 0 0 0.5419 3.4650 -5.7856 H 0 0 0 0 0 0 -0.0017 3.0596 -8.0909 H 0 0 0 0 0 0 0.5417 -0.6129 -8.6815 H 0 0 0 0 0 0 0.9998 -1.5018 -10.9188 H 0 0 0 0 0 0 1.2309 0.0322 -12.8669 H 0 0 0 0 0 0 0.9943 2.4884 -12.5424 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 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 16 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 17 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 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 27 1 0 0 0 M END > ZINC03519359 > 9_S_16_11_8_10 > -37.457 > 9.86923e-05 > 1 > 9_S_16_11_8_10 $$$$ ZINC03525229 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.3968 -8.4478 0.6144 C 0 0 0 0 0 0 2.4949 -7.0479 0.7544 C 0 0 0 0 0 0 3.7176 -6.3854 0.4875 C 0 0 0 0 0 0 4.8440 -7.1435 0.1002 C 0 0 0 0 0 0 4.7448 -8.5414 -0.0285 C 0 0 0 0 0 0 3.5230 -9.1967 0.2194 C 0 0 0 0 0 0 6.1851 -9.4950 -0.5121 S 0 0 0 0 0 0 5.7402 -10.8324 -0.9308 O 0 0 0 0 0 0 7.0238 -8.6646 -1.3883 O 0 0 0 0 0 0 7.0398 -9.6914 0.9755 N 0 0 0 0 0 0 7.7950 -8.5821 1.5654 C 0 0 0 0 0 0 7.5121 -8.6671 3.0665 C 0 0 0 0 0 0 7.2358 -10.1508 3.2954 C 0 0 0 0 0 0 6.5232 -10.5857 2.0133 C 0 0 0 0 0 0 3.8524 -4.9020 0.6586 C 0 0 0 0 0 0 4.8930 -4.4110 1.0925 O 0 0 0 0 0 0 2.7988 -4.1782 0.2524 N 0 0 0 0 0 0 2.7399 -2.8274 0.3307 N 0 0 0 0 0 0 1.6905 -2.2442 -0.1279 C 0 0 0 0 0 0 1.5073 -0.7771 -0.1000 C 0 0 0 0 0 0 0.2991 -0.2700 -0.6290 C 0 0 0 0 0 0 0.0391 1.1125 -0.6422 C 0 0 0 0 0 0 0.9861 2.0126 -0.1255 C 0 0 0 0 0 0 2.1942 1.5258 0.4046 C 0 0 0 0 0 0 2.4623 0.1429 0.4215 C 0 0 0 0 0 0 3.6568 -0.2536 0.9513 O 0 0 0 0 0 0 -1.5980 1.7607 -1.3605 Br 0 0 0 0 0 0 1.4615 -8.9502 0.8173 H 0 0 0 0 0 0 1.6283 -6.4925 1.0843 H 0 0 0 0 0 0 5.7883 -6.6570 -0.1017 H 0 0 0 0 0 0 3.4615 -10.2702 0.1104 H 0 0 0 0 0 0 8.8544 -8.7283 1.3502 H 0 0 0 0 0 0 7.5007 -7.6212 1.1434 H 0 0 0 0 0 0 6.6232 -8.0819 3.3073 H 0 0 0 0 0 0 8.3364 -8.2895 3.6724 H 0 0 0 0 0 0 6.6460 -10.3405 4.1928 H 0 0 0 0 0 0 8.1787 -10.6910 3.3929 H 0 0 0 0 0 0 5.4453 -10.4496 2.1067 H 0 0 0 0 0 0 6.7124 -11.6281 1.7525 H 0 0 0 0 0 0 2.0048 -4.6484 -0.1532 H 0 0 0 0 0 0 0.8867 -2.8414 -0.5621 H 0 0 0 0 0 0 -0.4474 -0.9377 -1.0333 H 0 0 0 0 0 0 0.7861 3.0741 -0.1360 H 0 0 0 0 0 0 2.9234 2.2174 0.8017 H 0 0 0 0 0 0 3.7739 -1.1986 0.9171 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 15 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 6 31 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 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 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC03525229 > 14.4299 > 0.000100005 > 1 $$$$ ZINC03525296 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4628 -2.4216 -2.3829 C 0 0 0 0 0 0 4.2617 -1.4354 -2.9981 C 0 0 0 0 0 0 4.8441 -0.4013 -2.2258 C 0 0 0 0 0 0 4.6030 -0.3577 -0.8356 C 0 0 0 0 0 0 3.7929 -1.3345 -0.2287 C 0 0 0 0 0 0 3.2289 -2.3732 -0.9943 C 0 0 0 0 0 0 3.4827 -1.2544 1.5340 S 0 0 0 0 0 0 4.6556 -0.6512 2.1834 O 0 0 0 0 0 0 2.9729 -2.5616 1.9744 O 0 0 0 0 0 0 2.1754 -0.1200 1.6603 N 0 0 0 0 0 0 0.8079 -0.5411 1.2996 C 0 0 0 0 0 0 0.4013 -0.0007 -0.0826 C 0 0 0 0 0 0 0.5708 1.5216 -0.1502 C 0 0 0 0 0 0 2.0181 1.8966 0.1892 C 0 0 0 0 0 0 2.4424 1.3301 1.5579 C 0 0 0 0 0 0 5.6637 0.6795 -2.8638 C 0 0 0 0 0 0 5.5984 1.8391 -2.4596 O 0 0 0 0 0 0 6.4897 0.2744 -3.8398 N 0 0 0 0 0 0 7.3029 1.1086 -4.5303 N 0 0 0 0 0 0 8.0785 0.5942 -5.4167 C 0 0 0 0 0 0 9.0111 1.3985 -6.2353 C 0 0 0 0 0 0 9.7989 0.7043 -7.1809 C 0 0 0 0 0 0 10.7120 1.3889 -8.0037 C 0 0 0 0 0 0 10.8524 2.7824 -7.8933 C 0 0 0 0 0 0 10.0769 3.4895 -6.9573 C 0 0 0 0 0 0 9.1603 2.8116 -6.1296 C 0 0 0 0 0 0 8.4438 3.5658 -5.2450 O 0 0 0 0 0 0 11.7554 0.4237 -9.2668 Br 0 0 0 0 0 0 3.0201 -3.2100 -2.9752 H 0 0 0 0 0 0 4.4060 -1.4707 -4.0687 H 0 0 0 0 0 0 5.0249 0.4313 -0.2278 H 0 0 0 0 0 0 2.6146 -3.1192 -0.5106 H 0 0 0 0 0 0 0.1206 -0.1700 2.0608 H 0 0 0 0 0 0 0.7286 -1.6286 1.3243 H 0 0 0 0 0 0 -0.6349 -0.2686 -0.2923 H 0 0 0 0 0 0 1.0021 -0.4734 -0.8599 H 0 0 0 0 0 0 0.3097 1.8882 -1.1433 H 0 0 0 0 0 0 -0.1108 2.0024 0.5527 H 0 0 0 0 0 0 2.6821 1.5320 -0.5933 H 0 0 0 0 0 0 2.1297 2.9816 0.1916 H 0 0 0 0 0 0 1.8920 1.8361 2.3517 H 0 0 0 0 0 0 3.4972 1.5355 1.7452 H 0 0 0 0 0 0 6.5339 -0.7053 -4.0730 H 0 0 0 0 0 0 8.0634 -0.4837 -5.5876 H 0 0 0 0 0 0 9.7128 -0.3669 -7.2882 H 0 0 0 0 0 0 11.5537 3.3076 -8.5250 H 0 0 0 0 0 0 10.1847 4.5613 -6.8712 H 0 0 0 0 0 0 7.8558 3.0392 -4.7113 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 16 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 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 M END > ZINC03525296 > 6.84456 > 7.92048e-05 > 1 $$$$ ZINC03574104 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.4828 -2.4186 -2.3753 C 0 0 0 0 0 0 4.2540 -1.4178 -3.0020 C 0 0 0 0 0 0 4.8176 -0.3656 -2.2402 C 0 0 0 0 0 0 4.5855 -0.3192 -0.8486 C 0 0 0 0 0 0 3.8023 -1.3105 -0.2302 C 0 0 0 0 0 0 3.2573 -2.3669 -0.9854 C 0 0 0 0 0 0 3.5010 -1.2258 1.5339 S 0 0 0 0 0 0 4.6645 -0.5942 2.1730 O 0 0 0 0 0 0 3.0210 -2.5405 1.9856 O 0 0 0 0 0 0 2.1709 -0.1182 1.6610 N 0 0 0 0 0 0 0.8105 -0.5702 1.3108 C 0 0 0 0 0 0 0.3849 -0.0474 -0.0724 C 0 0 0 0 0 0 0.5214 1.4777 -0.1502 C 0 0 0 0 0 0 1.9624 1.8854 0.1781 C 0 0 0 0 0 0 2.4069 1.3365 1.5475 C 0 0 0 0 0 0 5.6068 0.7306 -2.8908 C 0 0 0 0 0 0 5.5115 1.8902 -2.4922 O 0 0 0 0 0 0 6.4362 0.3342 -3.8678 N 0 0 0 0 0 0 7.2279 1.1737 -4.5780 N 0 0 0 0 0 0 8.0058 0.6540 -5.4586 C 0 0 0 0 0 0 8.9063 1.4736 -6.2848 C 0 0 0 0 0 0 8.9655 2.8812 -6.1482 C 0 0 0 0 0 0 9.8369 3.6412 -6.9534 C 0 0 0 0 0 0 10.6557 3.0008 -7.9010 C 0 0 0 0 0 0 10.6033 1.6001 -8.0429 C 0 0 0 0 0 0 9.7329 0.8405 -7.2387 C 0 0 0 0 0 0 11.7120 0.7349 -9.3265 Br 0 0 0 0 0 0 11.4989 3.7352 -8.6811 O 0 0 0 0 0 0 3.0545 -3.2206 -2.9598 H 0 0 0 0 0 0 4.3918 -1.4557 -4.0735 H 0 0 0 0 0 0 4.9932 0.4833 -0.2489 H 0 0 0 0 0 0 2.6636 -3.1238 -0.4930 H 0 0 0 0 0 0 0.1199 -0.2089 2.0735 H 0 0 0 0 0 0 0.7543 -1.6589 1.3426 H 0 0 0 0 0 0 -0.6464 -0.3387 -0.2747 H 0 0 0 0 0 0 0.9914 -0.5119 -0.8502 H 0 0 0 0 0 0 0.2469 1.8324 -1.1441 H 0 0 0 0 0 0 -0.1661 1.9483 0.5537 H 0 0 0 0 0 0 2.6293 1.5303 -0.6064 H 0 0 0 0 0 0 2.0510 2.9725 0.1732 H 0 0 0 0 0 0 1.8512 1.8360 2.3417 H 0 0 0 0 0 0 3.4584 1.5649 1.7266 H 0 0 0 0 0 0 6.5006 -0.6463 -4.0890 H 0 0 0 0 0 0 8.0153 -0.4263 -5.6141 H 0 0 0 0 0 0 8.3433 3.3896 -5.4239 H 0 0 0 0 0 0 9.8767 4.7153 -6.8431 H 0 0 0 0 0 0 9.7084 -0.2319 -7.3633 H 0 0 0 0 0 0 11.9958 3.1855 -9.2722 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 16 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 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03574104 > 5.66296 > 7.44689e-05 > 1 $$$$ ZINC03584812 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.5821 3.8914 -1.8476 C 0 0 0 0 0 0 0.5325 4.0377 -0.7613 C 0 0 0 0 0 0 -0.4989 3.1676 -0.6138 C 0 0 0 0 0 0 -1.4877 3.3043 0.3525 N 0 0 0 0 0 0 -1.4549 4.4219 1.2110 C 0 0 0 0 0 0 -2.3087 4.6442 2.0658 O 0 0 0 0 0 0 -0.3907 5.2976 1.0678 N 0 0 0 0 0 0 -0.3639 6.0945 1.6819 H 0 0 0 0 0 0 0.6284 5.1927 0.1309 C 0 0 0 0 0 0 1.5132 6.0463 0.1046 O 0 0 0 0 0 0 -2.6770 2.4629 0.4348 C 0 0 2 0 0 0 -3.0166 2.3692 1.4701 H 0 0 0 0 0 0 -2.4955 1.0670 -0.1008 C 0 0 0 0 0 0 -3.2675 0.8929 -1.1634 C 0 0 0 0 0 0 -4.0092 2.1661 -1.4527 C 0 0 1 0 0 0 -5.0840 1.9821 -1.4516 H 0 0 0 0 0 0 -3.6896 3.0332 -0.3537 O 0 0 0 0 0 0 -3.5713 2.7836 -2.7906 C 0 0 0 0 0 0 -4.0412 4.1213 -2.8710 O 0 0 0 0 0 0 -3.1699 5.1256 -2.7394 C 0 0 0 0 0 0 -1.9463 5.0198 -2.8009 O 0 0 0 0 0 0 -3.8735 6.2877 -2.5072 N 0 0 0 0 0 0 -3.2217 7.5552 -2.2011 C 0 0 0 0 0 0 -2.7289 7.5850 -0.7449 C 0 0 0 0 0 0 -1.9845 8.8623 -0.4119 C 0 0 0 0 0 0 -0.5835 8.9211 -0.5685 C 0 0 0 0 0 0 0.1136 10.1036 -0.2544 C 0 0 0 0 0 0 -0.5870 11.2312 0.2139 C 0 0 0 0 0 0 -1.9854 11.1762 0.3692 C 0 0 0 0 0 0 -2.6846 9.9934 0.0574 C 0 0 0 0 0 0 0.3538 12.8296 0.6369 Br 0 0 0 0 0 0 1.5309 4.7456 -2.5240 H 0 0 0 0 0 0 2.5801 3.8635 -1.4090 H 0 0 0 0 0 0 1.4398 2.9857 -2.4356 H 0 0 0 0 0 0 -0.5551 2.3432 -1.3073 H 0 0 0 0 0 0 -1.8360 0.3408 0.3510 H 0 0 0 0 0 0 -3.3588 -0.0029 -1.7593 H 0 0 0 0 0 0 -2.4875 2.7204 -2.8968 H 0 0 0 0 0 0 -3.9917 2.2124 -3.6181 H 0 0 0 0 0 0 -4.8767 6.2026 -2.4700 H 0 0 0 0 0 0 -2.3837 7.7094 -2.8841 H 0 0 0 0 0 0 -3.9246 8.3692 -2.3787 H 0 0 0 0 0 0 -3.5655 7.4635 -0.0555 H 0 0 0 0 0 0 -2.0636 6.7421 -0.5625 H 0 0 0 0 0 0 -0.0374 8.0599 -0.9282 H 0 0 0 0 0 0 1.1864 10.1456 -0.3718 H 0 0 0 0 0 0 -2.5188 12.0433 0.7293 H 0 0 0 0 0 0 -3.7573 9.9577 0.1811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 11 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 1 0 0 0 15 17 1 0 0 0 15 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 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 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC03584812 > 11_S_17_4_13_12 > 15_R_17_18_14_16 > -67.0255 > 0.000103287 > 1 > 11_S_17_4_13_12 > 15_R_17_18_14_16 $$$$ ZINC03593052 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4160 -2.0410 1.7703 C 0 0 0 0 0 0 1.2550 -1.8628 0.2479 C 0 0 1 0 0 0 2.3426 -2.6151 -0.5249 C 0 0 0 0 0 0 3.5470 -2.3622 -0.4649 O 0 0 0 0 0 0 1.7666 -3.5635 -1.2639 N 0 0 0 0 0 0 0.4362 -3.5350 -1.1406 C 0 0 0 0 0 0 -0.3695 -4.2254 -1.7571 O 0 0 0 0 0 0 0.1105 -2.6213 -0.2248 N 0 0 0 0 0 0 2.4836 -4.4153 -2.2136 C 0 0 0 0 0 0 2.8802 -5.7463 -1.5670 C 0 0 0 0 0 0 2.6238 -5.9558 -0.3811 O 0 0 0 0 0 0 3.5038 -6.6130 -2.3795 N 0 0 0 0 0 0 4.0072 -7.9177 -2.1324 C 0 0 0 0 0 0 3.9221 -8.5885 -0.8899 C 0 0 0 0 0 0 4.4513 -9.8835 -0.7430 C 0 0 0 0 0 0 5.0745 -10.5303 -1.8359 C 0 0 0 0 0 0 5.1549 -9.8562 -3.0696 C 0 0 0 0 0 0 4.6261 -8.5517 -3.2318 C 0 0 0 0 0 0 4.6751 -7.8417 -4.4169 O 0 0 0 0 0 0 5.2904 -8.4554 -5.5407 C 0 0 0 0 0 0 5.6187 -11.7949 -1.7809 O 0 0 0 0 0 0 5.5519 -12.5002 -0.5499 C 0 0 0 0 0 0 1.2149 -0.3799 -0.1621 C 0 0 0 0 0 0 2.2941 0.4745 0.1692 C 0 0 0 0 0 0 2.2735 1.8367 -0.1872 C 0 0 0 0 0 0 1.1685 2.3667 -0.8779 C 0 0 0 0 0 0 0.0868 1.5326 -1.2112 C 0 0 0 0 0 0 0.1079 0.1706 -0.8558 C 0 0 0 0 0 0 -1.4100 2.2441 -2.1439 Br 0 0 0 0 0 0 0.5887 -1.5819 2.3114 H 0 0 0 0 0 0 1.4508 -3.0959 2.0478 H 0 0 0 0 0 0 2.3392 -1.5876 2.1323 H 0 0 0 0 0 0 -0.8394 -2.4322 0.0478 H 0 0 0 0 0 0 1.8630 -4.6128 -3.0893 H 0 0 0 0 0 0 3.3822 -3.9126 -2.5749 H 0 0 0 0 0 0 3.6531 -6.3087 -3.3300 H 0 0 0 0 0 0 3.4555 -8.1356 -0.0294 H 0 0 0 0 0 0 4.3640 -10.3569 0.2226 H 0 0 0 0 0 0 5.6351 -10.3737 -3.8849 H 0 0 0 0 0 0 4.7731 -9.3720 -5.8278 H 0 0 0 0 0 0 5.2488 -7.7746 -6.3908 H 0 0 0 0 0 0 6.3410 -8.6776 -5.3485 H 0 0 0 0 0 0 6.0213 -13.4766 -0.6687 H 0 0 0 0 0 0 6.0856 -11.9723 0.2416 H 0 0 0 0 0 0 4.5189 -12.6668 -0.2414 H 0 0 0 0 0 0 3.1564 0.0842 0.6927 H 0 0 0 0 0 0 3.1077 2.4744 0.0680 H 0 0 0 0 0 0 1.1481 3.4109 -1.1538 H 0 0 0 0 0 0 -0.7431 -0.4334 -1.1312 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593052 > 2_R_8_3_23_1 > -37.9615 > 8.81548e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593304 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4636 -2.0786 1.7617 C 0 0 0 0 0 0 1.2820 -1.8871 0.2433 C 0 0 1 0 0 0 2.3710 -2.6158 -0.5497 C 0 0 0 0 0 0 3.5719 -2.3436 -0.5042 O 0 0 0 0 0 0 1.8002 -3.5668 -1.2895 N 0 0 0 0 0 0 0.4710 -3.5585 -1.1508 C 0 0 0 0 0 0 -0.3319 -4.2545 -1.7649 O 0 0 0 0 0 0 0.1429 -2.6572 -0.2238 N 0 0 0 0 0 0 2.5185 -4.4031 -2.2519 C 0 0 0 0 0 0 2.9380 -5.7329 -1.6172 C 0 0 0 0 0 0 2.7054 -5.9475 -0.4278 O 0 0 0 0 0 0 3.5522 -6.5922 -2.4444 N 0 0 0 0 0 0 4.0698 -7.8954 -2.2119 C 0 0 0 0 0 0 4.0461 -8.5600 -0.9616 C 0 0 0 0 0 0 4.5827 -9.8539 -0.8169 C 0 0 0 0 0 0 5.1516 -10.4872 -1.9468 C 0 0 0 0 0 0 5.1797 -9.8329 -3.1923 C 0 0 0 0 0 0 4.6398 -8.5320 -3.3361 C 0 0 0 0 0 0 4.6326 -7.8284 -4.5252 O 0 0 0 0 0 0 5.1936 -8.4461 -5.6748 C 0 0 0 0 0 0 4.5154 -10.4219 0.4367 O 0 0 0 0 0 0 5.0450 -11.7272 0.6140 C 0 0 0 0 0 0 1.2159 -0.4008 -0.1511 C 0 0 0 0 0 0 2.2857 0.4660 0.1782 C 0 0 0 0 0 0 2.2416 1.8313 -0.1639 C 0 0 0 0 0 0 1.1219 2.3519 -0.8380 C 0 0 0 0 0 0 0.0493 1.5053 -1.1691 C 0 0 0 0 0 0 0.0939 0.1403 -0.8280 C 0 0 0 0 0 0 -1.4670 2.2041 -2.0797 Br 0 0 0 0 0 0 0.6364 -1.6369 2.3173 H 0 0 0 0 0 0 1.5166 -3.1357 2.0276 H 0 0 0 0 0 0 2.3846 -1.6160 2.1177 H 0 0 0 0 0 0 -0.8062 -2.4853 0.0626 H 0 0 0 0 0 0 1.8917 -4.6026 -3.1227 H 0 0 0 0 0 0 3.4074 -3.8870 -2.6183 H 0 0 0 0 0 0 3.6727 -6.2865 -3.3983 H 0 0 0 0 0 0 3.6193 -8.0992 -0.0848 H 0 0 0 0 0 0 5.5749 -11.4777 -1.8848 H 0 0 0 0 0 0 5.6242 -10.3557 -4.0244 H 0 0 0 0 0 0 5.1090 -7.7691 -6.5248 H 0 0 0 0 0 0 6.2529 -8.6650 -5.5332 H 0 0 0 0 0 0 4.6648 -9.3648 -5.9323 H 0 0 0 0 0 0 4.5261 -12.4561 -0.0099 H 0 0 0 0 0 0 6.1132 -11.7571 0.3950 H 0 0 0 0 0 0 4.9134 -12.0300 1.6527 H 0 0 0 0 0 0 3.1589 0.0831 0.6889 H 0 0 0 0 0 0 3.0688 2.4786 0.0896 H 0 0 0 0 0 0 1.0834 3.3984 -1.1029 H 0 0 0 0 0 0 -0.7507 -0.4735 -1.1011 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593304 > 2_R_8_3_23_1 > -36.0964 > 0.000130037 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593306 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.0961 4.3711 -1.7316 C 0 0 0 0 0 0 2.1566 3.8994 -0.2654 C 0 0 2 0 0 0 2.4108 5.0675 0.6915 C 0 0 0 0 0 0 1.6376 6.0106 0.8662 O 0 0 0 0 0 0 3.5834 4.8799 1.2974 N 0 0 0 0 0 0 4.1425 3.7241 0.9262 C 0 0 0 0 0 0 5.1732 3.2325 1.3758 O 0 0 0 0 0 0 3.3900 3.1713 -0.0265 N 0 0 0 0 0 0 4.1094 5.7450 2.3539 C 0 0 0 0 0 0 5.0307 6.8222 1.7725 C 0 0 0 0 0 0 5.2743 6.8379 0.5661 O 0 0 0 0 0 0 5.5169 7.7000 2.6630 N 0 0 0 0 0 0 6.3824 8.8141 2.4901 C 0 0 0 0 0 0 6.9821 9.1844 1.2618 C 0 0 0 0 0 0 7.8313 10.3045 1.1771 C 0 0 0 0 0 0 8.0813 11.0614 2.3459 C 0 0 0 0 0 0 7.4914 10.6980 3.5707 C 0 0 0 0 0 0 6.6380 9.5714 3.6542 C 0 0 0 0 0 0 6.0262 9.1535 4.8205 O 0 0 0 0 0 0 6.2527 9.9051 6.0044 C 0 0 0 0 0 0 8.3693 10.5890 -0.0592 O 0 0 0 0 0 0 9.2243 11.7161 -0.1784 C 0 0 0 0 0 0 0.8973 3.1168 0.1478 C 0 0 0 0 0 0 0.9720 1.7920 0.6480 C 0 0 0 0 0 0 -0.1970 1.0937 1.0094 C 0 0 0 0 0 0 -1.4563 1.7063 0.8737 C 0 0 0 0 0 0 -1.5462 3.0185 0.3770 C 0 0 0 0 0 0 -0.3785 3.7161 0.0164 C 0 0 0 0 0 0 -3.2466 3.8499 0.1919 Br 0 0 0 0 0 0 1.2471 5.0324 -1.9071 H 0 0 0 0 0 0 2.9930 4.9275 -2.0094 H 0 0 0 0 0 0 2.0037 3.5269 -2.4148 H 0 0 0 0 0 0 3.6209 2.2995 -0.4721 H 0 0 0 0 0 0 3.2922 6.2250 2.8949 H 0 0 0 0 0 0 4.6661 5.1574 3.0857 H 0 0 0 0 0 0 5.2189 7.5790 3.6193 H 0 0 0 0 0 0 6.8100 8.6227 0.3572 H 0 0 0 0 0 0 8.7248 11.9273 2.3302 H 0 0 0 0 0 0 7.7131 11.3046 4.4345 H 0 0 0 0 0 0 7.3082 9.9073 6.2797 H 0 0 0 0 0 0 5.9038 10.9331 5.8974 H 0 0 0 0 0 0 5.6993 9.4545 6.8282 H 0 0 0 0 0 0 9.5602 11.8043 -1.2115 H 0 0 0 0 0 0 8.7044 12.6399 0.0789 H 0 0 0 0 0 0 10.1109 11.6120 0.4485 H 0 0 0 0 0 0 1.9201 1.2884 0.7665 H 0 0 0 0 0 0 -0.1282 0.0853 1.3913 H 0 0 0 0 0 0 -2.3546 1.1738 1.1497 H 0 0 0 0 0 0 -0.4727 4.7270 -0.3542 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593306 > 2_S_8_3_23_1 > -35.9324 > 9.72348e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03593388 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8964 -2.2722 1.6598 C 0 0 0 0 0 0 1.0571 -1.9093 0.1705 C 0 0 1 0 0 0 2.2495 -2.6346 -0.4602 C 0 0 0 0 0 0 3.4258 -2.4681 -0.1333 O 0 0 0 0 0 0 1.8008 -3.4530 -1.4121 N 0 0 0 0 0 0 0.4753 -3.3549 -1.5523 C 0 0 0 0 0 0 -0.2125 -3.9167 -2.3991 O 0 0 0 0 0 0 0.0050 -2.5342 -0.6117 N 0 0 0 0 0 0 2.6652 -4.2318 -2.2996 C 0 0 0 0 0 0 2.8924 -5.6415 -1.7445 C 0 0 0 0 0 0 2.3257 -5.9970 -0.7109 O 0 0 0 0 0 0 3.7416 -6.4096 -2.4476 N 0 0 0 0 0 0 4.1487 -7.7507 -2.2022 C 0 0 0 0 0 0 3.3861 -8.6693 -1.4474 C 0 0 0 0 0 0 3.8397 -9.9877 -1.2658 C 0 0 0 0 0 0 5.0601 -10.4186 -1.8406 C 0 0 0 0 0 0 5.8241 -9.5097 -2.6075 C 0 0 0 0 0 0 5.3576 -8.1826 -2.7860 C 0 0 0 0 0 0 7.0017 -9.9853 -3.1481 O 0 0 0 0 0 0 7.8231 -9.0926 -3.8844 C 0 0 0 0 0 0 5.5604 -11.6966 -1.7007 O 0 0 0 0 0 0 4.8301 -12.6274 -0.9165 C 0 0 0 0 0 0 1.1599 -0.3896 -0.0497 C 0 0 0 0 0 0 2.1789 0.3509 0.5964 C 0 0 0 0 0 0 2.2852 1.7436 0.4169 C 0 0 0 0 0 0 1.3688 2.4184 -0.4101 C 0 0 0 0 0 0 0.3486 1.6983 -1.0563 C 0 0 0 0 0 0 0.2429 0.3060 -0.8775 C 0 0 0 0 0 0 -0.8932 2.6054 -2.1751 Br 0 0 0 0 0 0 -0.0052 -1.8263 2.0797 H 0 0 0 0 0 0 0.8317 -3.3521 1.8035 H 0 0 0 0 0 0 1.7432 -1.9240 2.2519 H 0 0 0 0 0 0 -0.9726 -2.3182 -0.5107 H 0 0 0 0 0 0 2.2205 -4.3078 -3.2933 H 0 0 0 0 0 0 3.6278 -3.7333 -2.4250 H 0 0 0 0 0 0 4.1892 -5.9543 -3.2261 H 0 0 0 0 0 0 2.4428 -8.3883 -1.0031 H 0 0 0 0 0 0 3.2250 -10.6521 -0.6795 H 0 0 0 0 0 0 5.9273 -7.4767 -3.3687 H 0 0 0 0 0 0 7.3115 -8.7215 -4.7732 H 0 0 0 0 0 0 8.1465 -8.2502 -3.2715 H 0 0 0 0 0 0 8.7173 -9.6201 -4.2161 H 0 0 0 0 0 0 4.7265 -12.2863 0.1144 H 0 0 0 0 0 0 3.8418 -12.8152 -1.3382 H 0 0 0 0 0 0 5.3649 -13.5768 -0.8967 H 0 0 0 0 0 0 2.8981 -0.1506 1.2298 H 0 0 0 0 0 0 3.0719 2.2937 0.9129 H 0 0 0 0 0 0 1.4462 3.4865 -0.5512 H 0 0 0 0 0 0 -0.5551 -0.2071 -1.3919 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593388 > 2_R_8_3_23_1 > -25.129 > 9.82215e-05 > 1 > 2_R_8_3_23_1 $$$$ ZINC03593390 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4839 3.9171 -1.7149 C 0 0 0 0 0 0 2.2506 3.7072 -0.2059 C 0 0 2 0 0 0 2.3588 5.0235 0.5691 C 0 0 0 0 0 0 1.6009 5.9843 0.4280 O 0 0 0 0 0 0 3.3875 4.9423 1.4133 N 0 0 0 0 0 0 3.9674 3.7397 1.3579 C 0 0 0 0 0 0 4.8782 3.3354 2.0744 O 0 0 0 0 0 0 3.3914 3.0308 0.3859 N 0 0 0 0 0 0 3.7324 5.9746 2.3915 C 0 0 0 0 0 0 4.8033 6.9192 1.8362 C 0 0 0 0 0 0 5.2132 6.7783 0.6838 O 0 0 0 0 0 0 5.2439 7.8589 2.6896 N 0 0 0 0 0 0 6.2139 8.8780 2.4770 C 0 0 0 0 0 0 6.5518 9.3763 1.1992 C 0 0 0 0 0 0 7.5038 10.4025 1.0668 C 0 0 0 0 0 0 8.1323 10.9580 2.2077 C 0 0 0 0 0 0 7.7918 10.4740 3.4913 C 0 0 0 0 0 0 6.8297 9.4397 3.6147 C 0 0 0 0 0 0 8.4313 11.0555 4.5675 O 0 0 0 0 0 0 8.1530 10.5678 5.8706 C 0 0 0 0 0 0 9.0729 11.9653 2.1464 O 0 0 0 0 0 0 9.4550 12.4581 0.8713 C 0 0 0 0 0 0 0.9101 3.0090 0.0851 C 0 0 0 0 0 0 0.8442 1.7893 0.8054 C 0 0 0 0 0 0 -0.3950 1.1651 1.0492 C 0 0 0 0 0 0 -1.5848 1.7476 0.5751 C 0 0 0 0 0 0 -1.5349 2.9555 -0.1426 C 0 0 0 0 0 0 -0.2971 3.5790 -0.3860 C 0 0 0 0 0 0 -3.1407 3.7460 -0.7854 Br 0 0 0 0 0 0 1.7057 4.5378 -2.1600 H 0 0 0 0 0 0 3.4351 4.4165 -1.9066 H 0 0 0 0 0 0 2.4936 2.9670 -2.2490 H 0 0 0 0 0 0 3.6724 2.0946 0.1474 H 0 0 0 0 0 0 2.8490 6.5562 2.6604 H 0 0 0 0 0 0 4.0976 5.5164 3.3121 H 0 0 0 0 0 0 4.8707 7.8012 3.6229 H 0 0 0 0 0 0 6.0872 8.9924 0.3031 H 0 0 0 0 0 0 7.7314 10.7485 0.0710 H 0 0 0 0 0 0 6.5575 9.0594 4.5861 H 0 0 0 0 0 0 7.1052 10.7144 6.1357 H 0 0 0 0 0 0 8.4084 9.5115 5.9646 H 0 0 0 0 0 0 8.7550 11.1171 6.5944 H 0 0 0 0 0 0 9.8919 11.6719 0.2542 H 0 0 0 0 0 0 8.6092 12.9042 0.3465 H 0 0 0 0 0 0 10.2096 13.2341 0.9983 H 0 0 0 0 0 0 1.7354 1.3114 1.1849 H 0 0 0 0 0 0 -0.4338 0.2367 1.6006 H 0 0 0 0 0 0 -2.5367 1.2717 0.7601 H 0 0 0 0 0 0 -0.2856 4.5113 -0.9324 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC03593390 > 2_S_8_3_23_1 > -24.9527 > 0.00012847 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594146 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -9.0210 2.4985 -1.5461 C 0 0 0 0 0 0 -7.8658 1.6431 -0.9793 C 0 0 1 0 0 0 -6.5458 2.4162 -0.8571 C 0 0 0 0 0 0 -5.9756 3.0013 -1.7764 O 0 0 0 0 0 0 -6.1497 2.4017 0.4165 N 0 0 0 0 0 0 -7.0897 1.8803 1.2078 C 0 0 0 0 0 0 -7.0663 1.8172 2.4332 O 0 0 0 0 0 0 -8.1094 1.4809 0.4480 N 0 0 0 0 0 0 -4.9499 3.0798 0.9102 C 0 0 0 0 0 0 -3.7579 2.1188 0.9461 C 0 0 0 0 0 0 -3.9341 0.9133 0.7697 O 0 0 0 0 0 0 -2.5678 2.6911 1.1835 N 0 0 0 0 0 0 -1.2701 2.1233 1.2849 C 0 0 0 0 0 0 -0.9798 0.7496 1.1122 C 0 0 0 0 0 0 0.3413 0.2814 1.2307 C 0 0 0 0 0 0 1.3952 1.1786 1.5232 C 0 0 0 0 0 0 1.0984 2.5447 1.6923 C 0 0 0 0 0 0 -0.2276 3.0302 1.5755 C 0 0 0 0 0 0 -0.5788 4.3582 1.7301 O 0 0 0 0 0 0 0.4514 5.2954 2.0102 C 0 0 0 0 0 0 2.7153 0.8071 1.6568 O 0 0 0 0 0 0 3.0458 -0.5638 1.4877 C 0 0 0 0 0 0 -7.6473 0.2915 -1.7125 C 0 0 0 0 0 0 -7.7138 -0.9204 -0.9697 C 0 0 0 0 0 0 -7.5129 -2.1738 -1.5756 C 0 0 0 0 0 0 -7.2400 -2.2528 -2.9487 C 0 0 0 0 0 0 -7.1708 -1.0732 -3.7065 C 0 0 0 0 0 0 -7.3697 0.1887 -3.1113 C 0 0 0 0 0 0 -7.2530 1.6779 -4.2965 Br 0 0 0 0 0 0 -9.1894 3.3880 -0.9376 H 0 0 0 0 0 0 -8.8338 2.8616 -2.5526 H 0 0 0 0 0 0 -9.9531 1.9340 -1.5688 H 0 0 0 0 0 0 -8.9409 1.0606 0.8278 H 0 0 0 0 0 0 -5.1155 3.4725 1.9147 H 0 0 0 0 0 0 -4.7073 3.9359 0.2784 H 0 0 0 0 0 0 -2.5699 3.6915 1.3152 H 0 0 0 0 0 0 -1.7501 0.0293 0.8863 H 0 0 0 0 0 0 0.5160 -0.7741 1.0910 H 0 0 0 0 0 0 1.9216 3.2053 1.9141 H 0 0 0 0 0 0 0.0181 6.2918 2.0969 H 0 0 0 0 0 0 0.9496 5.0703 2.9542 H 0 0 0 0 0 0 1.1909 5.3271 1.2089 H 0 0 0 0 0 0 2.7944 -0.9140 0.4856 H 0 0 0 0 0 0 4.1195 -0.6943 1.6220 H 0 0 0 0 0 0 2.5431 -1.1893 2.2266 H 0 0 0 0 0 0 -7.9089 -0.9255 0.0916 H 0 0 0 0 0 0 -7.5625 -3.0758 -0.9819 H 0 0 0 0 0 0 -7.0813 -3.2122 -3.4196 H 0 0 0 0 0 0 -6.9601 -1.1311 -4.7643 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594146 > 2_R_8_3_23_1 > -32.8096 > 0.000125175 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594148 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7566 2.0061 1.4335 C 0 0 0 0 0 0 -1.2749 1.6132 0.0141 C 0 0 2 0 0 0 -1.4057 2.8373 -0.8903 C 0 0 0 0 0 0 -0.6570 3.8145 -0.8550 O 0 0 0 0 0 0 -2.4497 2.6548 -1.7015 N 0 0 0 0 0 0 -2.9694 1.4292 -1.5602 C 0 0 0 0 0 0 -3.8851 0.9440 -2.2182 O 0 0 0 0 0 0 -2.2993 0.7877 -0.5987 N 0 0 0 0 0 0 -2.8423 3.5901 -2.7551 C 0 0 0 0 0 0 -3.9469 4.5316 -2.2667 C 0 0 0 0 0 0 -4.3159 4.4926 -1.0924 O 0 0 0 0 0 0 -4.4423 5.3616 -3.1972 N 0 0 0 0 0 0 -5.4552 6.3532 -3.1107 C 0 0 0 0 0 0 -6.1830 6.6560 -1.9362 C 0 0 0 0 0 0 -7.1704 7.6577 -1.9496 C 0 0 0 0 0 0 -7.4474 8.3739 -3.1377 C 0 0 0 0 0 0 -6.7190 8.0664 -4.3029 C 0 0 0 0 0 0 -5.7217 7.0598 -4.3038 C 0 0 0 0 0 0 -4.9759 6.7145 -5.4151 O 0 0 0 0 0 0 -5.2247 7.4062 -6.6308 C 0 0 0 0 0 0 -8.3953 9.3687 -3.2404 O 0 0 0 0 0 0 -9.1466 9.7003 -2.0817 C 0 0 0 0 0 0 0.1513 0.9959 -0.0398 C 0 0 0 0 0 0 0.8972 0.8757 1.1648 C 0 0 0 0 0 0 2.1931 0.3289 1.1861 C 0 0 0 0 0 0 2.7860 -0.1165 -0.0037 C 0 0 0 0 0 0 2.0745 -0.0102 -1.2087 C 0 0 0 0 0 0 0.7757 0.5357 -1.2427 C 0 0 0 0 0 0 -0.0359 0.5976 -2.9688 Br 0 0 0 0 0 0 -1.1002 2.7506 1.8870 H 0 0 0 0 0 0 -2.7529 2.4523 1.4097 H 0 0 0 0 0 0 -1.8104 1.1426 2.0965 H 0 0 0 0 0 0 -2.4874 -0.1661 -0.3391 H 0 0 0 0 0 0 -1.9855 4.1831 -3.0796 H 0 0 0 0 0 0 -3.1932 3.0453 -3.6332 H 0 0 0 0 0 0 -4.0433 5.2867 -4.1211 H 0 0 0 0 0 0 -6.0068 6.1360 -1.0079 H 0 0 0 0 0 0 -7.7005 7.8549 -1.0308 H 0 0 0 0 0 0 -6.9515 8.6282 -5.1937 H 0 0 0 0 0 0 -6.2508 7.2590 -6.9708 H 0 0 0 0 0 0 -5.0262 8.4741 -6.5300 H 0 0 0 0 0 0 -4.5631 7.0208 -7.4064 H 0 0 0 0 0 0 -9.7268 8.8481 -1.7252 H 0 0 0 0 0 0 -8.5026 10.0614 -1.2786 H 0 0 0 0 0 0 -9.8487 10.4979 -2.3242 H 0 0 0 0 0 0 0.5012 1.2015 2.1132 H 0 0 0 0 0 0 2.7336 0.2544 2.1194 H 0 0 0 0 0 0 3.7819 -0.5355 0.0057 H 0 0 0 0 0 0 2.5297 -0.3511 -2.1271 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594148 > 2_S_8_3_23_1 > -31.9213 > 9.17e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594414 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.6464 4.1925 1.6159 C 0 0 0 0 0 0 2.3757 3.6987 0.1771 C 0 0 1 0 0 0 2.6389 4.7792 -0.8815 C 0 0 0 0 0 0 1.9733 5.8014 -1.0380 O 0 0 0 0 0 0 3.6891 4.4190 -1.6206 N 0 0 0 0 0 0 4.1533 3.2219 -1.2571 C 0 0 0 0 0 0 5.0459 2.5823 -1.8052 O 0 0 0 0 0 0 3.4740 2.8127 -0.1863 N 0 0 0 0 0 0 4.1626 5.1630 -2.7888 C 0 0 0 0 0 0 5.2467 6.1700 -2.3918 C 0 0 0 0 0 0 5.7527 6.1180 -1.2712 O 0 0 0 0 0 0 5.5721 7.0641 -3.3376 N 0 0 0 0 0 0 6.5127 8.1294 -3.3215 C 0 0 0 0 0 0 7.4172 8.3875 -2.2629 C 0 0 0 0 0 0 8.3218 9.4648 -2.3274 C 0 0 0 0 0 0 8.3171 10.2922 -3.4749 C 0 0 0 0 0 0 7.4246 10.0391 -4.5330 C 0 0 0 0 0 0 6.5160 8.9554 -4.4667 C 0 0 0 0 0 0 5.6150 8.6436 -5.4668 O 0 0 0 0 0 0 5.5727 9.4768 -6.6165 C 0 0 0 0 0 0 9.1638 9.6395 -1.2506 O 0 0 0 0 0 0 10.0777 10.7255 -1.2796 C 0 0 0 0 0 0 0.9812 3.0454 -0.0293 C 0 0 0 0 0 0 0.9054 1.7199 -0.5420 C 0 0 0 0 0 0 -0.3269 1.0778 -0.7601 C 0 0 0 0 0 0 -1.5256 1.7449 -0.4697 C 0 0 0 0 0 0 -1.4807 3.0521 0.0397 C 0 0 0 0 0 0 -0.2527 3.7065 0.2634 C 0 0 0 0 0 0 -0.3881 5.4712 0.9735 Br 0 0 0 0 0 0 2.4822 3.3979 2.3435 H 0 0 0 0 0 0 3.6774 4.5325 1.7273 H 0 0 0 0 0 0 2.0296 5.0382 1.9055 H 0 0 0 0 0 0 3.6653 1.9422 0.2804 H 0 0 0 0 0 0 4.5716 4.4829 -3.5376 H 0 0 0 0 0 0 3.3333 5.6887 -3.2652 H 0 0 0 0 0 0 5.0536 7.0102 -4.2014 H 0 0 0 0 0 0 7.4434 7.7692 -1.3795 H 0 0 0 0 0 0 8.9916 11.1290 -3.5698 H 0 0 0 0 0 0 7.4602 10.6955 -5.3881 H 0 0 0 0 0 0 4.8062 9.1099 -7.2990 H 0 0 0 0 0 0 5.3158 10.5044 -6.3555 H 0 0 0 0 0 0 6.5228 9.4655 -7.1524 H 0 0 0 0 0 0 10.7766 10.6361 -2.1123 H 0 0 0 0 0 0 9.5579 11.6824 -1.3432 H 0 0 0 0 0 0 10.6612 10.7284 -0.3590 H 0 0 0 0 0 0 1.7912 1.1558 -0.7905 H 0 0 0 0 0 0 -0.3512 0.0711 -1.1533 H 0 0 0 0 0 0 -2.4759 1.2581 -0.6355 H 0 0 0 0 0 0 -2.4025 3.5678 0.2662 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594414 > 2_R_8_3_23_1 > -30.506 > 0.000120445 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594416 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.5711 -0.8347 0.1047 C 0 0 0 0 0 0 3.3196 -1.6573 -0.2927 C 0 0 2 0 0 0 2.3798 -0.7460 -1.0800 C 0 0 0 0 0 0 2.5679 -0.3865 -2.2429 O 0 0 0 0 0 0 1.3475 -0.4250 -0.2974 N 0 0 0 0 0 0 1.3899 -1.0897 0.8639 C 0 0 0 0 0 0 0.5432 -1.0625 1.7523 O 0 0 0 0 0 0 2.4993 -1.8336 0.8916 N 0 0 0 0 0 0 0.2100 0.3850 -0.7318 C 0 0 0 0 0 0 0.4011 1.8516 -0.3343 C 0 0 0 0 0 0 1.4590 2.2180 0.1778 O 0 0 0 0 0 0 -0.6440 2.6531 -0.5896 N 0 0 0 0 0 0 -0.8255 4.0440 -0.3601 C 0 0 0 0 0 0 0.1518 4.9015 0.2010 C 0 0 0 0 0 0 -0.1095 6.2717 0.3945 C 0 0 0 0 0 0 -1.3725 6.7856 0.0172 C 0 0 0 0 0 0 -2.3483 5.9399 -0.5420 C 0 0 0 0 0 0 -2.0839 4.5627 -0.7359 C 0 0 0 0 0 0 -2.9914 3.6735 -1.2790 O 0 0 0 0 0 0 -4.2688 4.1647 -1.6589 C 0 0 0 0 0 0 0.9006 7.0290 0.9468 O 0 0 0 0 0 0 0.6664 8.4133 1.1573 C 0 0 0 0 0 0 3.6255 -2.9788 -1.0529 C 0 0 0 0 0 0 4.9766 -3.3065 -1.3509 C 0 0 0 0 0 0 5.3225 -4.4845 -2.0375 C 0 0 0 0 0 0 4.3216 -5.3756 -2.4496 C 0 0 0 0 0 0 2.9787 -5.0789 -2.1702 C 0 0 0 0 0 0 2.6198 -3.9019 -1.4832 C 0 0 0 0 0 0 0.7483 -3.6682 -1.1920 Br 0 0 0 0 0 0 5.2234 -1.3897 0.7791 H 0 0 0 0 0 0 5.1502 -0.5386 -0.7715 H 0 0 0 0 0 0 4.2973 0.0906 0.6158 H 0 0 0 0 0 0 2.7305 -2.4491 1.6533 H 0 0 0 0 0 0 -0.7139 0.0073 -0.2903 H 0 0 0 0 0 0 0.0859 0.3222 -1.8141 H 0 0 0 0 0 0 -1.4508 2.2146 -1.0077 H 0 0 0 0 0 0 1.1223 4.5351 0.4961 H 0 0 0 0 0 0 -1.6187 7.8281 0.1460 H 0 0 0 0 0 0 -3.2957 6.3775 -0.8145 H 0 0 0 0 0 0 -4.1885 4.9267 -2.4353 H 0 0 0 0 0 0 -4.8639 3.3457 -2.0627 H 0 0 0 0 0 0 -4.8095 4.5736 -0.8041 H 0 0 0 0 0 0 0.4655 8.9309 0.2184 H 0 0 0 0 0 0 -0.1630 8.5770 1.8467 H 0 0 0 0 0 0 1.5549 8.8648 1.5984 H 0 0 0 0 0 0 5.7935 -2.6634 -1.0651 H 0 0 0 0 0 0 6.3599 -4.7020 -2.2502 H 0 0 0 0 0 0 4.5806 -6.2812 -2.9791 H 0 0 0 0 0 0 2.2054 -5.7629 -2.4881 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594416 > 2_S_8_3_23_1 > -30.0546 > 0.000122863 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594534 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5345 -1.3698 0.2191 C 0 0 0 0 0 0 -0.2157 -0.6423 0.0218 C 0 0 0 0 0 0 -0.1976 0.7646 0.0929 C 0 0 0 0 0 0 1.0043 1.4665 -0.0928 C 0 0 0 0 0 0 2.1964 0.7632 -0.3360 C 0 0 0 0 0 0 2.2086 -0.6482 -0.4029 C 0 0 0 0 0 0 0.9808 -1.3549 -0.2473 C 0 0 0 0 0 0 0.9110 -2.7702 -0.2892 N 0 0 0 0 0 0 1.0445 -3.5287 -1.3884 C 0 0 0 0 0 0 1.3579 -3.0939 -2.4925 O 0 0 0 0 0 0 0.7687 -5.0184 -1.2110 C 0 0 0 0 0 0 -0.6764 -5.2485 -1.2316 N 0 0 0 0 0 0 -1.4560 -5.1431 -0.1552 C 0 0 0 0 0 0 -1.0732 -4.7840 0.9581 O 0 0 0 0 0 0 -2.8940 -5.5207 -0.5311 C 0 0 1 0 0 0 -2.6019 -5.9980 -1.8760 N 0 0 0 0 0 0 -1.3412 -5.7890 -2.2561 C 0 0 0 0 0 0 -0.8868 -6.0941 -3.3524 O 0 0 0 0 0 0 -3.4392 -6.7197 0.2758 C 0 0 0 0 0 0 -3.8081 -4.2652 -0.5203 C 0 0 0 0 0 0 -4.2571 -3.7227 -1.7568 C 0 0 0 0 0 0 -5.0699 -2.5763 -1.8119 C 0 0 0 0 0 0 -5.4639 -1.9383 -0.6270 C 0 0 0 0 0 0 -5.0400 -2.4547 0.6074 C 0 0 0 0 0 0 -4.2226 -3.6004 0.6759 C 0 0 0 0 0 0 -3.7346 -4.1509 2.4345 Br 0 0 0 0 0 0 3.5523 -1.3501 -0.6240 C 0 0 0 0 0 0 4.1298 -1.0304 -2.0116 C 0 0 0 0 0 0 4.5563 -1.0203 0.4930 C 0 0 0 0 0 0 -1.7694 -1.9704 -0.6597 H 0 0 0 0 0 0 -1.4836 -2.0254 1.0887 H 0 0 0 0 0 0 -2.3583 -0.6731 0.3741 H 0 0 0 0 0 0 -1.1068 1.3148 0.2861 H 0 0 0 0 0 0 1.0145 2.5456 -0.0428 H 0 0 0 0 0 0 3.1129 1.3187 -0.4668 H 0 0 0 0 0 0 0.5128 -3.2269 0.5209 H 0 0 0 0 0 0 1.2678 -5.5674 -2.0119 H 0 0 0 0 0 0 1.2101 -5.3732 -0.2783 H 0 0 0 0 0 0 -3.2891 -6.4161 -2.4816 H 0 0 0 0 0 0 -2.8072 -7.6002 0.1518 H 0 0 0 0 0 0 -3.4817 -6.5364 1.3457 H 0 0 0 0 0 0 -4.4437 -6.9886 -0.0511 H 0 0 0 0 0 0 -3.9837 -4.1632 -2.7036 H 0 0 0 0 0 0 -5.3896 -2.1849 -2.7678 H 0 0 0 0 0 0 -6.0881 -1.0569 -0.6633 H 0 0 0 0 0 0 -5.3420 -1.9644 1.5216 H 0 0 0 0 0 0 3.4136 -2.4278 -0.5838 H 0 0 0 0 0 0 4.3410 0.0322 -2.1295 H 0 0 0 0 0 0 5.0569 -1.5756 -2.1878 H 0 0 0 0 0 0 3.4283 -1.3166 -2.7964 H 0 0 0 0 0 0 4.1505 -1.2855 1.4697 H 0 0 0 0 0 0 5.4843 -1.5769 0.3609 H 0 0 0 0 0 0 4.8107 0.0392 0.5156 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 34 1 0 0 0 5 6 2 0 0 0 5 35 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 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 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 15 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03594534 > 15_R_16_13_20_19 > -31.5578 > 6.66047e-05 > 1 > 15_R_16_13_20_19 $$$$ ZINC03594540 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.9460 12.5492 -2.3904 C 0 0 0 0 0 0 -0.8969 11.8117 -1.0335 C 0 0 1 0 0 0 -0.7124 10.2950 -1.1768 C 0 0 0 0 0 0 -1.4422 9.5455 -1.8235 O 0 0 0 0 0 0 0.3991 9.9295 -0.5366 N 0 0 0 0 0 0 1.0899 10.9944 -0.1238 C 0 0 0 0 0 0 2.1969 10.9903 0.4058 O 0 0 0 0 0 0 0.4022 12.0925 -0.4364 N 0 0 0 0 0 0 0.9094 8.5581 -0.4981 C 0 0 0 0 0 0 0.4080 7.8286 0.7518 C 0 0 0 0 0 0 -0.1377 8.4603 1.6565 O 0 0 0 0 0 0 0.6298 6.5035 0.7773 N 0 0 0 0 0 0 0.2795 5.5555 1.7787 C 0 0 0 0 0 0 -0.7598 5.7587 2.7136 C 0 0 0 0 0 0 -1.0658 4.7664 3.6615 C 0 0 0 0 0 0 -0.3459 3.5473 3.6909 C 0 0 0 0 0 0 0.6876 3.3298 2.7515 C 0 0 0 0 0 0 0.9880 4.3361 1.7986 C 0 0 0 0 0 0 1.3518 2.1219 2.8228 O 0 0 0 0 0 0 2.4197 1.8770 1.9211 C 0 0 0 0 0 0 -0.5960 2.5348 4.5939 O 0 0 0 0 0 0 -1.6147 2.7286 5.5631 C 0 0 0 0 0 0 -2.0817 12.1355 -0.0830 C 0 0 0 0 0 0 -1.8105 12.6633 1.2103 C 0 0 0 0 0 0 -2.8406 12.9647 2.1194 C 0 0 0 0 0 0 -4.1785 12.7482 1.7596 C 0 0 0 0 0 0 -4.4753 12.2305 0.4890 C 0 0 0 0 0 0 -3.4523 11.9238 -0.4305 C 0 0 0 0 0 0 -4.0423 11.2432 -2.1113 Br 0 0 0 0 0 0 -0.0469 12.3573 -2.9774 H 0 0 0 0 0 0 -1.7782 12.2419 -3.0173 H 0 0 0 0 0 0 -1.0227 13.6271 -2.2487 H 0 0 0 0 0 0 0.7314 13.0203 -0.2282 H 0 0 0 0 0 0 2.0006 8.5535 -0.4950 H 0 0 0 0 0 0 0.5984 8.0104 -1.3893 H 0 0 0 0 0 0 1.1522 6.1401 -0.0028 H 0 0 0 0 0 0 -1.3446 6.6666 2.7184 H 0 0 0 0 0 0 -1.8654 4.9681 4.3564 H 0 0 0 0 0 0 1.7723 4.1866 1.0744 H 0 0 0 0 0 0 2.8414 0.8928 2.1247 H 0 0 0 0 0 0 3.2195 2.6088 2.0413 H 0 0 0 0 0 0 2.0758 1.8796 0.8860 H 0 0 0 0 0 0 -1.3979 3.5839 6.2044 H 0 0 0 0 0 0 -2.5903 2.8639 5.0944 H 0 0 0 0 0 0 -1.6756 1.8467 6.2004 H 0 0 0 0 0 0 -0.8021 12.8421 1.5504 H 0 0 0 0 0 0 -2.6012 13.3577 3.0976 H 0 0 0 0 0 0 -4.9743 12.9747 2.4545 H 0 0 0 0 0 0 -5.5050 12.0623 0.2095 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594540 > 2_R_8_3_23_1 > -20.0276 > 0.000112452 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594541 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5657 1.5396 1.7996 C 0 0 0 0 0 0 -1.3633 1.0233 0.3527 C 0 0 2 0 0 0 -1.4301 2.2198 -0.5949 C 0 0 0 0 0 0 -0.5400 3.0614 -0.7210 O 0 0 0 0 0 0 -2.5957 2.1810 -1.2440 N 0 0 0 0 0 0 -3.2752 1.0629 -0.9611 C 0 0 0 0 0 0 -4.3413 0.7136 -1.4595 O 0 0 0 0 0 0 -2.5828 0.3553 -0.0642 N 0 0 0 0 0 0 -2.9878 3.1272 -2.2876 C 0 0 0 0 0 0 -3.8898 4.2234 -1.7136 C 0 0 0 0 0 0 -3.9820 4.3702 -0.4945 O 0 0 0 0 0 0 -4.5493 4.9640 -2.6201 N 0 0 0 0 0 0 -5.4443 6.0494 -2.4088 C 0 0 0 0 0 0 -5.4363 6.8479 -1.2438 C 0 0 0 0 0 0 -6.3346 7.9216 -1.1134 C 0 0 0 0 0 0 -7.2544 8.2250 -2.1466 C 0 0 0 0 0 0 -7.2619 7.4384 -3.3210 C 0 0 0 0 0 0 -6.3510 6.3586 -3.4438 C 0 0 0 0 0 0 -8.1754 7.7824 -4.2969 O 0 0 0 0 0 0 -8.2551 6.9838 -5.4672 C 0 0 0 0 0 0 -8.1604 9.2633 -2.0813 O 0 0 0 0 0 0 -8.1975 10.0562 -0.9047 C 0 0 0 0 0 0 -0.0752 0.1791 0.1385 C 0 0 0 0 0 0 0.8087 -0.0209 1.2341 C 0 0 0 0 0 0 1.9916 -0.7717 1.1084 C 0 0 0 0 0 0 2.3285 -1.3485 -0.1242 C 0 0 0 0 0 0 1.4758 -1.1680 -1.2242 C 0 0 0 0 0 0 0.2881 -0.4179 -1.1106 C 0 0 0 0 0 0 -0.7447 -0.2825 -2.7097 Br 0 0 0 0 0 0 -0.7412 2.1813 2.1144 H 0 0 0 0 0 0 -2.4719 2.1425 1.8875 H 0 0 0 0 0 0 -1.6581 0.7204 2.5128 H 0 0 0 0 0 0 -2.8788 -0.5445 0.2756 H 0 0 0 0 0 0 -2.1085 3.5923 -2.7362 H 0 0 0 0 0 0 -3.5074 2.6039 -3.0921 H 0 0 0 0 0 0 -4.4363 4.6711 -3.5769 H 0 0 0 0 0 0 -4.7426 6.6610 -0.4374 H 0 0 0 0 0 0 -6.2932 8.5012 -0.2049 H 0 0 0 0 0 0 -6.3420 5.7489 -4.3328 H 0 0 0 0 0 0 -9.0402 7.3746 -6.1144 H 0 0 0 0 0 0 -7.3217 7.0086 -6.0309 H 0 0 0 0 0 0 -8.5094 5.9502 -5.2288 H 0 0 0 0 0 0 -8.4411 9.4564 -0.0267 H 0 0 0 0 0 0 -7.2502 10.5717 -0.7413 H 0 0 0 0 0 0 -8.9717 10.8162 -1.0089 H 0 0 0 0 0 0 0.6105 0.3974 2.2079 H 0 0 0 0 0 0 2.6429 -0.9023 1.9613 H 0 0 0 0 0 0 3.2367 -1.9247 -0.2278 H 0 0 0 0 0 0 1.7340 -1.6101 -2.1755 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594541 > 2_S_8_3_23_1 > -19.2566 > 5.00696e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03594562 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1724 3.7975 10.1697 C 0 0 0 0 0 0 -2.5704 3.9699 8.7572 C 0 0 1 0 0 0 -3.2620 3.1037 7.6960 C 0 0 0 0 0 0 -3.3927 1.8818 7.7474 O 0 0 0 0 0 0 -3.7501 3.8946 6.7394 N 0 0 0 0 0 0 -3.6449 5.1816 7.0778 C 0 0 0 0 0 0 -4.0903 6.1426 6.4581 O 0 0 0 0 0 0 -3.0187 5.2608 8.2518 N 0 0 0 0 0 0 -4.5072 3.4112 5.5837 C 0 0 0 0 0 0 -3.5771 3.1743 4.3902 C 0 0 0 0 0 0 -2.4351 3.6329 4.4004 O 0 0 0 0 0 0 -4.1070 2.4753 3.3725 N 0 0 0 0 0 0 -3.5070 2.0840 2.1424 C 0 0 0 0 0 0 -2.1095 1.9866 1.9450 C 0 0 0 0 0 0 -1.5777 1.5712 0.7085 C 0 0 0 0 0 0 -2.4640 1.2413 -0.3469 C 0 0 0 0 0 0 -3.8667 1.3206 -0.1635 C 0 0 0 0 0 0 -4.3701 1.7374 1.0834 C 0 0 0 0 0 0 -4.7975 1.0123 -1.1327 O 0 0 0 0 0 0 -4.3307 0.5992 -2.4088 C 0 0 0 0 0 0 -0.2033 1.5099 0.6153 O 0 0 0 0 0 0 0.3747 1.1150 -0.6197 C 0 0 0 0 0 0 -1.0287 3.7962 8.6896 C 0 0 0 0 0 0 -0.2316 4.8589 8.1795 C 0 0 0 0 0 0 1.1677 4.7555 8.0812 C 0 0 0 0 0 0 1.8145 3.5817 8.4938 C 0 0 0 0 0 0 1.0531 2.5181 9.0034 C 0 0 0 0 0 0 -0.3495 2.6090 9.1062 C 0 0 0 0 0 0 -1.2162 1.0736 9.8328 Br 0 0 0 0 0 0 -4.2397 4.0228 10.1747 H 0 0 0 0 0 0 -3.0834 2.7858 10.5550 H 0 0 0 0 0 0 -2.6919 4.4645 10.8853 H 0 0 0 0 0 0 -2.8302 6.1358 8.7115 H 0 0 0 0 0 0 -5.2727 4.1332 5.2949 H 0 0 0 0 0 0 -5.0297 2.4855 5.8307 H 0 0 0 0 0 0 -5.0773 2.2285 3.4789 H 0 0 0 0 0 0 -1.4151 2.2192 2.7385 H 0 0 0 0 0 0 -2.0670 0.9224 -1.2958 H 0 0 0 0 0 0 -5.4410 1.7942 1.2118 H 0 0 0 0 0 0 -3.7297 1.3755 -2.8842 H 0 0 0 0 0 0 -5.1843 0.4012 -3.0570 H 0 0 0 0 0 0 -3.7483 -0.3207 -2.3416 H 0 0 0 0 0 0 0.0806 0.1002 -0.8909 H 0 0 0 0 0 0 0.1029 1.7996 -1.4243 H 0 0 0 0 0 0 1.4607 1.1294 -0.5284 H 0 0 0 0 0 0 -0.6704 5.7826 7.8348 H 0 0 0 0 0 0 1.7442 5.5778 7.6811 H 0 0 0 0 0 0 2.8886 3.4945 8.4172 H 0 0 0 0 0 0 1.5487 1.6124 9.3208 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 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 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594562 > 2_R_8_3_23_1 > -17.2957 > 0.00013932 > 1 > 2_R_8_3_23_1 $$$$ ZINC03594565 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.8313 -2.0006 0.8518 C 0 0 0 0 0 0 0.6355 -1.0705 -0.3719 C 0 0 2 0 0 0 1.4363 0.2082 -0.1325 C 0 0 0 0 0 0 2.6628 0.2892 -0.2106 O 0 0 0 0 0 0 0.5844 1.1919 0.1637 N 0 0 0 0 0 0 -0.6867 0.7917 0.0369 C 0 0 0 0 0 0 -1.6874 1.4906 0.1679 O 0 0 0 0 0 0 -0.6977 -0.5013 -0.2991 N 0 0 0 0 0 0 0.9815 2.5806 0.3927 C 0 0 0 0 0 0 1.1241 2.8652 1.8907 C 0 0 0 0 0 0 1.0618 1.9419 2.7028 O 0 0 0 0 0 0 1.2998 4.1561 2.2188 N 0 0 0 0 0 0 1.4711 4.7406 3.5052 C 0 0 0 0 0 0 1.2011 6.1182 3.6312 C 0 0 0 0 0 0 1.3619 6.7851 4.8606 C 0 0 0 0 0 0 1.8139 6.0526 5.9861 C 0 0 0 0 0 0 2.1054 4.6699 5.8786 C 0 0 0 0 0 0 1.9341 4.0284 4.6363 C 0 0 0 0 0 0 2.5596 3.8895 6.9207 O 0 0 0 0 0 0 2.7180 4.4901 8.1973 C 0 0 0 0 0 0 1.0631 8.1309 4.8761 O 0 0 0 0 0 0 1.1914 8.8361 6.1021 C 0 0 0 0 0 0 0.9707 -1.7222 -1.7433 C 0 0 0 0 0 0 1.4492 -3.0608 -1.7725 C 0 0 0 0 0 0 1.7732 -3.7091 -2.9782 C 0 0 0 0 0 0 1.6278 -3.0341 -4.1984 C 0 0 0 0 0 0 1.1581 -1.7116 -4.2014 C 0 0 0 0 0 0 0.8304 -1.0517 -3.0000 C 0 0 0 0 0 0 0.2071 0.7409 -3.2003 Br 0 0 0 0 0 0 0.1833 -2.8759 0.8033 H 0 0 0 0 0 0 1.8652 -2.3394 0.9356 H 0 0 0 0 0 0 0.6024 -1.4862 1.7875 H 0 0 0 0 0 0 -1.5428 -1.0153 -0.4838 H 0 0 0 0 0 0 1.9304 2.7949 -0.1016 H 0 0 0 0 0 0 0.2446 3.2592 -0.0403 H 0 0 0 0 0 0 1.2484 4.8050 1.4505 H 0 0 0 0 0 0 0.8554 6.6861 2.7800 H 0 0 0 0 0 0 1.9424 6.5522 6.9313 H 0 0 0 0 0 0 2.1755 2.9777 4.5748 H 0 0 0 0 0 0 3.0659 3.7391 8.9064 H 0 0 0 0 0 0 3.4607 5.2886 8.1727 H 0 0 0 0 0 0 1.7727 4.8842 8.5727 H 0 0 0 0 0 0 0.5327 8.4262 6.8689 H 0 0 0 0 0 0 2.2206 8.8238 6.4633 H 0 0 0 0 0 0 0.9093 9.8777 5.9488 H 0 0 0 0 0 0 1.5866 -3.6349 -0.8702 H 0 0 0 0 0 0 2.1369 -4.7270 -2.9644 H 0 0 0 0 0 0 1.8768 -3.5259 -5.1277 H 0 0 0 0 0 0 1.0468 -1.1888 -5.1400 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 8 1 0 0 0 2 3 1 0 0 0 2 23 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 21 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 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 M END > ZINC03594565 > 2_S_8_3_23_1 > -16.489 > 9.36918e-05 > 1 > 2_S_8_3_23_1 $$$$ ZINC03665953 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.4794 -6.5767 -2.0628 C 0 0 0 0 0 0 -2.8267 -6.5087 -1.3300 C 0 0 0 0 0 0 -3.6810 -5.3316 -1.7859 C 0 0 0 0 0 0 -4.7592 -5.5149 -2.5695 C 0 0 0 0 0 0 -5.6837 -4.4298 -3.0896 C 0 0 0 0 0 0 -3.2918 -4.0684 -1.3640 N 0 0 0 0 0 0 -2.2939 -3.8456 -0.4216 N 0 0 0 0 0 0 -2.1399 -2.6426 0.1408 C 0 0 0 0 0 0 -2.8558 -1.6855 -0.1546 O 0 0 0 0 0 0 -1.0446 -2.4862 1.1978 C 0 0 0 0 0 0 0.3151 -2.4407 0.6604 N 0 0 0 0 0 0 0.9598 -1.2584 0.6215 C 0 0 0 0 0 0 1.3396 -0.6930 -0.6149 C 0 0 0 0 0 0 2.0199 0.5394 -0.6540 C 0 0 0 0 0 0 2.3207 1.2160 0.5425 C 0 0 0 0 0 0 1.9369 0.6629 1.7783 C 0 0 0 0 0 0 1.2555 -0.5691 1.8184 C 0 0 0 0 0 0 3.2461 2.8763 0.4907 Br 0 0 0 0 0 0 0.9552 -3.9179 0.0032 S 0 0 0 0 0 0 0.1841 -5.0039 0.6295 O 0 0 0 0 0 0 0.9582 -3.7391 -1.4550 O 0 0 0 0 0 0 2.6381 -3.9454 0.6166 C 0 0 0 0 0 0 3.6787 -3.4130 -0.1697 C 0 0 0 0 0 0 4.9975 -3.4131 0.3276 C 0 0 0 0 0 0 5.2677 -3.9447 1.6054 C 0 0 0 0 0 0 4.2227 -4.4765 2.3886 C 0 0 0 0 0 0 2.9025 -4.4763 1.8942 C 0 0 0 0 0 0 -1.6264 -6.7141 -3.1343 H 0 0 0 0 0 0 -0.8942 -5.6679 -1.9294 H 0 0 0 0 0 0 -0.8796 -7.4110 -1.6994 H 0 0 0 0 0 0 -2.6645 -6.4527 -0.2529 H 0 0 0 0 0 0 -3.3727 -7.4395 -1.4893 H 0 0 0 0 0 0 -5.0165 -6.5191 -2.8760 H 0 0 0 0 0 0 -5.3981 -3.4320 -2.7587 H 0 0 0 0 0 0 -5.6830 -4.4357 -4.1796 H 0 0 0 0 0 0 -6.7023 -4.6181 -2.7500 H 0 0 0 0 0 0 -3.8266 -3.2462 -1.6228 H 0 0 0 0 0 0 -1.6759 -4.6264 -0.2261 H 0 0 0 0 0 0 -1.1303 -3.3003 1.9175 H 0 0 0 0 0 0 -1.2680 -1.5797 1.7614 H 0 0 0 0 0 0 1.1038 -1.1960 -1.5422 H 0 0 0 0 0 0 2.3077 0.9688 -1.6021 H 0 0 0 0 0 0 2.1678 1.1860 2.6944 H 0 0 0 0 0 0 0.9726 -0.9862 2.7738 H 0 0 0 0 0 0 3.4574 -3.0061 -1.1461 H 0 0 0 0 0 0 5.8004 -3.0060 -0.2704 H 0 0 0 0 0 0 6.2800 -3.9452 1.9852 H 0 0 0 0 0 0 4.4338 -4.8844 3.3669 H 0 0 0 0 0 0 2.0920 -4.8794 2.4839 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 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 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 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03665953 > -31.5694 > 9.73808e-05 > 1 $$$$ ZINC03779128 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.8910 6.0314 -1.7226 C 0 0 0 0 0 0 7.9313 5.7244 -0.5633 C 0 0 0 0 0 0 7.3763 6.9670 0.1153 C 0 0 0 0 0 0 6.8756 8.0510 -0.6313 C 0 0 0 0 0 0 6.3177 9.1544 0.0421 C 0 0 0 0 0 0 6.4231 9.2336 1.4480 C 0 0 0 0 0 0 6.9283 8.1188 2.1599 C 0 0 0 0 0 0 7.0031 8.0961 3.6824 C 0 0 0 0 0 0 5.6374 7.9729 4.3791 C 0 0 0 0 0 0 5.7927 10.7992 2.3431 Br 0 0 0 0 0 0 5.5561 10.0479 -0.6257 N 0 0 0 0 0 0 4.2887 9.6423 -1.2464 C 0 0 0 0 0 0 3.8531 8.2228 -0.8966 C 0 0 0 0 0 0 3.9859 7.1925 -1.8493 C 0 0 0 0 0 0 3.8115 5.8492 -1.4640 C 0 0 0 0 0 0 3.5014 5.5113 -0.1291 C 0 0 0 0 0 0 3.3117 6.5516 0.8044 C 0 0 0 0 0 0 3.4722 7.8988 0.4241 C 0 0 0 0 0 0 3.3287 4.0980 0.2502 C 0 0 0 0 0 0 2.2236 3.4103 -0.3024 C 0 0 0 0 0 0 1.9864 2.0541 -0.0154 C 0 0 0 0 0 0 2.8635 1.3614 0.8341 C 0 0 0 0 0 0 3.9673 2.0341 1.3881 C 0 0 0 0 0 0 4.2201 3.3966 1.1134 C 0 0 0 0 0 0 5.4107 3.9918 1.7575 C 0 0 0 0 0 0 6.5955 4.8051 3.2823 N 0 0 0 0 0 0 7.3904 4.1364 2.4403 N 0 0 0 0 0 0 6.6564 3.6063 1.4514 N 0 0 0 0 0 0 9.2990 5.1051 -2.1284 H 0 0 0 0 0 0 8.3946 6.5498 -2.5421 H 0 0 0 0 0 0 9.7311 6.6411 -1.3892 H 0 0 0 0 0 0 8.4779 5.1255 0.1647 H 0 0 0 0 0 0 7.0989 5.1093 -0.9096 H 0 0 0 0 0 0 6.8097 7.9854 -1.7060 H 0 0 0 0 0 0 7.6414 7.2709 4.0013 H 0 0 0 0 0 0 7.5041 9.0028 4.0224 H 0 0 0 0 0 0 5.7642 7.9016 5.4593 H 0 0 0 0 0 0 4.9922 8.8273 4.1835 H 0 0 0 0 0 0 5.0964 7.0839 4.0621 H 0 0 0 0 0 0 5.4245 10.8862 -0.0712 H 0 0 0 0 0 0 4.3743 9.7428 -2.3295 H 0 0 0 0 0 0 3.5021 10.3319 -0.9353 H 0 0 0 0 0 0 4.2743 7.4191 -2.8655 H 0 0 0 0 0 0 3.9406 5.0615 -2.1926 H 0 0 0 0 0 0 3.0643 6.3040 1.8281 H 0 0 0 0 0 0 3.3643 8.6734 1.1695 H 0 0 0 0 0 0 1.5440 3.9364 -0.9566 H 0 0 0 0 0 0 1.1345 1.5478 -0.4453 H 0 0 0 0 0 0 2.6951 0.3196 1.0642 H 0 0 0 0 0 0 4.6478 1.5093 2.0436 H 0 0 0 0 0 0 7.3316 7.0241 1.4667 N 0 3 0 0 0 0 7.5137 6.1450 1.9913 H 0 0 0 0 0 0 5.3302 4.7738 2.8396 N 0 5 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 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 51 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 51 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 51 52 1 0 0 0 M CHG 2 51 1 53 -1 M END > ZINC03779128 > -39.4953 > 8.38968e-05 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.5605 4.5139 2.3953 C 0 0 0 0 0 0 -2.1918 4.0189 0.9921 C 0 0 0 0 0 0 -0.8900 3.2038 0.9802 C 0 0 0 0 0 0 -0.5188 2.7022 -0.4231 C 0 0 0 0 0 0 0.7409 1.8927 -0.4287 C 0 0 0 0 0 0 1.9403 2.4529 -0.5444 N 0 0 0 0 0 0 2.8306 1.3930 -0.4966 C 0 0 0 0 0 0 2.1407 0.2244 -0.3220 C 0 0 0 0 0 0 0.7773 0.5488 -0.2737 N 0 0 0 0 0 0 -0.3733 -0.3358 -0.0855 C 0 0 0 0 0 0 -1.0692 -0.6662 -1.3988 C 0 0 0 0 0 0 -2.4269 -0.3342 -1.5870 C 0 0 0 0 0 0 -3.0689 -0.6359 -2.8033 C 0 0 0 0 0 0 -2.3701 -1.2733 -3.8510 C 0 0 0 0 0 0 -1.0202 -1.6269 -3.6455 C 0 0 0 0 0 0 -0.3727 -1.3225 -2.4340 C 0 0 0 0 0 0 -3.0490 -1.5612 -5.1250 C 0 0 0 0 0 0 -4.1178 -2.4865 -5.1142 C 0 0 0 0 0 0 -4.8179 -2.8080 -6.2927 C 0 0 0 0 0 0 -4.4600 -2.2024 -7.5099 C 0 0 0 0 0 0 -3.4017 -1.2756 -7.5414 C 0 0 0 0 0 0 -2.6959 -0.9542 -6.3628 C 0 0 0 0 0 0 -1.3794 0.2754 -6.5202 S 0 0 0 0 0 0 -0.0849 -0.3924 -6.3338 O 0 0 0 0 0 0 -1.6401 1.0838 -7.7191 O 0 0 0 0 0 0 -1.5971 1.3219 -5.1924 N 0 0 0 0 0 0 2.7371 -1.1076 -0.2100 C 0 0 0 0 0 0 2.0859 -2.1500 -0.1766 O 0 0 0 0 0 0 4.2656 -1.1731 -0.0850 C 0 0 0 0 0 0 4.9989 -0.1755 -1.0082 C 0 0 0 0 0 0 4.5600 1.5497 -0.6401 S 0 0 0 0 0 0 -2.7057 3.6816 3.0846 H 0 0 0 0 0 0 -1.7797 5.1557 2.8052 H 0 0 0 0 0 0 -3.4850 5.0917 2.3741 H 0 0 0 0 0 0 -2.0928 4.8760 0.3243 H 0 0 0 0 0 0 -3.0097 3.4142 0.5982 H 0 0 0 0 0 0 -0.9849 2.3555 1.6585 H 0 0 0 0 0 0 -0.0714 3.8137 1.3664 H 0 0 0 0 0 0 -0.3725 3.5545 -1.0881 H 0 0 0 0 0 0 -1.3330 2.1258 -0.8574 H 0 0 0 0 0 0 -0.0804 -1.2538 0.4195 H 0 0 0 0 0 0 -1.0727 0.1480 0.5963 H 0 0 0 0 0 0 -2.9845 0.1541 -0.8003 H 0 0 0 0 0 0 -4.1089 -0.3713 -2.9335 H 0 0 0 0 0 0 -0.4656 -2.1285 -4.4270 H 0 0 0 0 0 0 0.6636 -1.5995 -2.3077 H 0 0 0 0 0 0 -4.4007 -2.9635 -4.1863 H 0 0 0 0 0 0 -5.6289 -3.5223 -6.2622 H 0 0 0 0 0 0 -4.9940 -2.4466 -8.4175 H 0 0 0 0 0 0 -3.1236 -0.8055 -8.4741 H 0 0 0 0 0 0 -1.4717 0.8053 -4.3222 H 0 0 0 0 0 0 -2.4883 1.8046 -5.2643 H 0 0 0 0 0 0 4.5853 -2.1897 -0.3141 H 0 0 0 0 0 0 4.5335 -0.9862 0.9547 H 0 0 0 0 0 0 4.7512 -0.3805 -2.0507 H 0 0 0 0 0 0 6.0783 -0.2907 -0.9113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03810886 > -6.88377 > 7.14951e-05 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.8160 4.4471 0.8908 C 0 0 0 0 0 0 -2.2426 3.7059 -0.3222 C 0 0 0 0 0 0 -0.9383 2.9643 0.0041 C 0 0 0 0 0 0 -0.3758 2.2218 -1.2163 C 0 0 0 0 0 0 0.8901 1.4663 -0.9296 C 0 0 0 0 0 0 3.0548 1.0200 -0.8767 C 0 0 0 0 0 0 2.4050 -0.0350 -0.3026 C 0 0 0 0 0 0 1.0521 0.2531 -0.3409 N 0 0 0 0 0 0 -0.0920 -0.5787 0.1148 C 0 0 0 0 0 0 -0.9202 -1.0332 -1.0721 C 0 0 0 0 0 0 -2.3101 -0.7939 -1.1016 C 0 0 0 0 0 0 -3.0262 -0.9733 -2.3002 C 0 0 0 0 0 0 -2.3558 -1.3791 -3.4733 C 0 0 0 0 0 0 -1.0027 -1.7638 -3.3946 C 0 0 0 0 0 0 -0.2855 -1.5939 -2.1989 C 0 0 0 0 0 0 -3.0159 -1.3166 -4.7809 C 0 0 0 0 0 0 -3.7149 -2.4424 -5.2671 C 0 0 0 0 0 0 -4.3423 -2.4108 -6.5277 C 0 0 0 0 0 0 -4.2763 -1.2493 -7.3196 C 0 0 0 0 0 0 -3.5836 -0.1178 -6.8478 C 0 0 0 0 0 0 -2.9537 -0.1464 -5.5860 C 0 0 0 0 0 0 -2.1145 1.3624 -5.0250 S 0 0 0 0 0 0 -0.7912 1.0541 -4.4610 O 0 0 0 0 0 0 -2.2550 2.3989 -6.0548 O 0 0 0 0 0 0 -3.0796 1.8766 -3.7200 N 0 0 0 0 0 0 3.0606 -1.2770 0.2072 C 0 0 0 0 0 0 2.4672 -2.3122 0.4884 O 0 0 0 0 0 0 4.5770 -1.2197 0.4117 C 0 0 0 0 0 0 5.3120 -0.6145 -0.7955 C 0 0 0 0 0 0 4.8011 1.1042 -1.0796 S 0 0 0 0 0 0 -3.0436 3.7608 1.7072 H 0 0 0 0 0 0 -2.1183 5.1962 1.2667 H 0 0 0 0 0 0 -3.7405 4.9633 0.6288 H 0 0 0 0 0 0 -2.0720 4.4195 -1.1301 H 0 0 0 0 0 0 -2.9866 2.9994 -0.6935 H 0 0 0 0 0 0 -1.1225 2.2622 0.8169 H 0 0 0 0 0 0 -0.1987 3.6757 0.3741 H 0 0 0 0 0 0 -0.1565 2.9263 -2.0201 H 0 0 0 0 0 0 -1.1007 1.5271 -1.6313 H 0 0 0 0 0 0 0.2426 -1.4434 0.6826 H 0 0 0 0 0 0 -0.6960 0.0154 0.8006 H 0 0 0 0 0 0 -2.8185 -0.4019 -0.2317 H 0 0 0 0 0 0 -4.0792 -0.7302 -2.3350 H 0 0 0 0 0 0 -0.4877 -2.1056 -4.2814 H 0 0 0 0 0 0 0.7700 -1.8198 -2.1805 H 0 0 0 0 0 0 -3.7670 -3.3418 -4.6694 H 0 0 0 0 0 0 -4.8729 -3.2810 -6.8894 H 0 0 0 0 0 0 -4.7567 -1.2259 -8.2881 H 0 0 0 0 0 0 -3.5353 0.7750 -7.4549 H 0 0 0 0 0 0 -3.1461 1.1248 -3.0372 H 0 0 0 0 0 0 -3.9870 2.1804 -4.0694 H 0 0 0 0 0 0 4.9320 -2.2358 0.5907 H 0 0 0 0 0 0 4.7899 -0.6537 1.3188 H 0 0 0 0 0 0 5.1137 -1.2017 -1.6946 H 0 0 0 0 0 0 6.3915 -0.6420 -0.6383 H 0 0 0 0 0 0 2.1098 1.9279 -1.2441 N 0 3 0 0 0 0 2.2909 2.8042 -1.7186 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 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 8 1 0 0 0 5 56 2 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 6 56 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03810886 > 17.4185 > 6.5498e-05 > 1 $$$$ ZINC03810886 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3828 5.7080 -4.7356 C 0 0 0 0 0 0 2.8349 4.2677 -4.4700 C 0 0 0 0 0 0 2.7432 3.8891 -2.9846 C 0 0 0 0 0 0 3.1958 2.4459 -2.7170 C 0 0 0 0 0 0 3.0940 2.0655 -1.2694 C 0 0 0 0 0 0 3.7029 1.5981 0.8089 C 0 0 0 0 0 0 2.3500 1.4716 0.7384 C 0 0 0 0 0 0 1.9879 1.7183 -0.5746 N 0 0 0 0 0 0 0.6565 1.5261 -1.1936 C 0 0 0 0 0 0 0.3356 0.0424 -1.1668 C 0 0 0 0 0 0 1.2196 -0.8861 -1.7568 C 0 0 0 0 0 0 1.0724 -2.2605 -1.4969 C 0 0 0 0 0 0 0.0466 -2.7186 -0.6447 C 0 0 0 0 0 0 -0.9086 -1.7989 -0.1666 C 0 0 0 0 0 0 -0.7711 -0.4254 -0.4314 C 0 0 0 0 0 0 -0.0046 -4.1169 -0.2052 C 0 0 0 0 0 0 -1.0430 -4.9433 -0.6895 C 0 0 0 0 0 0 -1.1515 -6.2866 -0.2824 C 0 0 0 0 0 0 -0.2202 -6.8235 0.6241 C 0 0 0 0 0 0 0.8184 -6.0133 1.1199 C 0 0 0 0 0 0 0.9320 -4.6661 0.7137 C 0 0 0 0 0 0 2.3200 -3.7234 1.4084 S 0 0 0 0 0 0 2.0402 -2.2799 1.4790 O 0 0 0 0 0 0 2.8265 -4.4221 2.5957 O 0 0 0 0 0 0 3.5307 -3.9216 0.2293 N 0 0 0 0 0 0 1.4588 1.0876 1.8724 C 0 0 0 0 0 0 0.2461 1.2773 1.8414 O 0 0 0 0 0 0 2.0933 0.5309 3.0804 C 0 0 0 0 0 0 3.4198 0.5598 3.3215 C 0 0 0 0 0 0 4.6460 1.2787 2.2592 S 0 0 0 0 0 0 2.4563 5.9489 -5.7970 H 0 0 0 0 0 0 1.3452 5.8620 -4.4367 H 0 0 0 0 0 0 2.9980 6.4269 -4.1933 H 0 0 0 0 0 0 3.8597 4.1455 -4.8240 H 0 0 0 0 0 0 2.2219 3.5881 -5.0645 H 0 0 0 0 0 0 1.7153 4.0236 -2.6445 H 0 0 0 0 0 0 3.3511 4.5794 -2.3979 H 0 0 0 0 0 0 4.2349 2.3097 -3.0196 H 0 0 0 0 0 0 2.6079 1.7299 -3.2928 H 0 0 0 0 0 0 0.6372 1.8944 -2.2184 H 0 0 0 0 0 0 -0.0785 2.1057 -0.6325 H 0 0 0 0 0 0 2.0582 -0.5513 -2.3473 H 0 0 0 0 0 0 1.7942 -2.9605 -1.8931 H 0 0 0 0 0 0 -1.7150 -2.1387 0.4680 H 0 0 0 0 0 0 -1.4673 0.2698 0.0170 H 0 0 0 0 0 0 -1.7677 -4.5402 -1.3833 H 0 0 0 0 0 0 -1.9530 -6.9042 -0.6639 H 0 0 0 0 0 0 -0.3046 -7.8539 0.9408 H 0 0 0 0 0 0 1.5301 -6.4264 1.8200 H 0 0 0 0 0 0 3.7648 -4.9118 0.1769 H 0 0 0 0 0 0 4.3507 -3.4007 0.5264 H 0 0 0 0 0 0 1.4268 0.0766 3.8001 H 0 0 0 0 0 0 3.8007 0.1284 4.2374 H 0 0 0 0 0 0 4.1353 1.9931 -0.4235 N 0 3 0 0 0 0 5.0990 2.1851 -0.6660 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 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 8 1 0 0 0 5 54 2 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03810886 > 12.9429 > 8.87754e-05 > 1 $$$$ ZINC03818954 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4613 1.1798 11.5576 C 0 0 0 0 0 0 -1.2300 0.0486 11.2229 C 0 0 0 0 0 0 -1.5594 -0.2067 9.8772 C 0 0 0 0 0 0 -1.1261 0.6699 8.8597 C 0 0 0 0 0 0 -0.3499 1.7993 9.2003 C 0 0 0 0 0 0 -0.0209 2.0548 10.5461 C 0 0 0 0 0 0 -1.4742 0.3715 7.4120 C 0 0 0 0 0 0 -1.3654 1.5192 6.5777 O 0 0 0 0 0 0 -1.6971 1.3996 5.2474 C 0 0 0 0 0 0 -1.7546 2.5942 4.4995 C 0 0 0 0 0 0 -2.0824 2.5723 3.1298 C 0 0 0 0 0 0 -2.3421 1.3424 2.4988 C 0 0 0 0 0 0 -2.2875 0.1395 3.2274 C 0 0 0 0 0 0 -1.9714 0.1668 4.6009 C 0 0 0 0 0 0 -2.7042 1.3111 0.7456 S 0 0 0 0 0 0 -3.6914 2.3503 0.4306 O 0 0 0 0 0 0 -2.8621 -0.0804 0.2961 O 0 0 0 0 0 0 -1.2401 1.8683 0.0408 N 0 0 0 0 0 0 -0.0092 1.3723 0.2363 C 0 0 0 0 0 0 0.2731 0.0146 -0.0147 C 0 0 0 0 0 0 1.5706 -0.5081 0.1817 C 0 0 0 0 0 0 2.6023 0.3458 0.6440 C 0 0 0 0 0 0 2.3130 1.7072 0.8914 C 0 0 0 0 0 0 1.0194 2.2206 0.6862 C 0 0 0 0 0 0 0.6663 4.0571 1.0436 Br 0 0 0 0 0 0 4.0211 -0.1496 0.8755 C 0 0 0 0 0 0 4.1192 -1.2779 1.9170 C 0 0 0 0 0 0 2.2859 -2.7939 1.0828 C 0 0 0 0 0 0 1.8088 -1.9772 -0.1289 C 0 0 0 0 0 0 -0.2120 1.3781 12.5905 H 0 0 0 0 0 0 -1.5695 -0.6213 12.0001 H 0 0 0 0 0 0 -2.1511 -1.0762 9.6302 H 0 0 0 0 0 0 -0.0085 2.4781 8.4322 H 0 0 0 0 0 0 0.5667 2.9244 10.8033 H 0 0 0 0 0 0 -2.4926 -0.0191 7.3704 H 0 0 0 0 0 0 -0.7964 -0.4097 7.0659 H 0 0 0 0 0 0 -1.5538 3.5380 4.9868 H 0 0 0 0 0 0 -2.1338 3.4898 2.5613 H 0 0 0 0 0 0 -2.4996 -0.7960 2.7306 H 0 0 0 0 0 0 -1.9485 -0.7697 5.1365 H 0 0 0 0 0 0 -1.2633 2.8744 -0.0511 H 0 0 0 0 0 0 -0.5190 -0.6230 -0.3834 H 0 0 0 0 0 0 3.0805 2.3847 1.2381 H 0 0 0 0 0 0 4.6295 0.6892 1.2199 H 0 0 0 0 0 0 4.4589 -0.4492 -0.0781 H 0 0 0 0 0 0 3.5483 -1.0299 2.8141 H 0 0 0 0 0 0 5.1604 -1.3632 2.2327 H 0 0 0 0 0 0 1.6694 -2.5850 1.9595 H 0 0 0 0 0 0 2.1476 -3.8529 0.8584 H 0 0 0 0 0 0 0.8741 -2.4123 -0.4891 H 0 0 0 0 0 0 2.5042 -2.0614 -0.9656 H 0 0 0 0 0 0 3.7222 -2.6016 1.3852 N 0 3 0 0 0 0 3.9749 -3.2910 2.0806 H 0 0 0 0 0 0 4.2592 -2.7937 0.5509 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 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 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 9 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 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 41 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 29 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 52 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC03818954 > 26.5639 > 0.00011261 > 1 $$$$ ZINC03849609 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 7.1894 12.5934 5.7271 C 0 0 0 0 0 0 8.2532 11.7908 6.2153 O 0 0 0 0 0 0 8.6157 10.6696 5.4977 C 0 0 0 0 0 0 7.9850 10.2717 4.2939 C 0 0 0 0 0 0 8.4047 9.1148 3.6133 C 0 0 0 0 0 0 9.4660 8.3332 4.1160 C 0 0 0 0 0 0 10.0930 8.7297 5.3147 C 0 0 0 0 0 0 9.6786 9.8926 6.0119 C 0 0 0 0 0 0 10.2566 10.3246 7.1883 O 0 0 0 0 0 0 11.3273 9.5711 7.7360 C 0 0 0 0 0 0 9.9208 7.0955 3.4565 C 0 0 0 0 0 0 9.1866 6.2392 2.7214 C 0 0 0 0 0 0 7.8307 6.2721 2.4865 N 0 0 0 0 0 0 7.1678 6.8719 2.9633 H 0 0 0 0 0 0 7.2936 5.2362 1.7452 N 0 0 0 0 0 0 5.9259 5.1702 1.5453 C 0 0 0 0 0 0 5.1597 6.0788 2.0612 N 0 0 0 0 0 0 5.5239 4.0129 0.7460 C 0 0 0 0 0 0 4.1954 3.8425 0.4989 C 0 0 0 0 0 0 3.4961 2.7365 -0.1748 C 0 0 0 0 0 0 3.5659 1.4103 0.3315 C 0 0 0 0 0 0 2.8650 0.3551 -0.2956 C 0 0 0 0 0 0 2.0895 0.6652 -1.4230 C 0 0 0 0 0 0 2.0035 1.9527 -1.9093 C 0 0 0 0 0 0 2.6904 3.0170 -1.3041 C 0 0 0 0 0 0 1.1879 1.9758 -2.9938 O 0 0 0 0 0 0 0.7666 0.6492 -3.1849 C 0 0 0 0 0 0 1.3320 -0.1615 -2.1869 O 0 0 0 0 0 0 6.5666 3.0793 0.2144 C 0 0 0 0 0 0 6.3050 2.1502 -0.5464 O 0 0 0 0 0 0 7.9064 3.2819 0.5833 N 0 0 0 0 0 0 8.2170 4.3128 1.3041 C 0 0 0 0 0 0 9.8551 4.8144 1.9158 S 0 0 0 0 0 0 7.0312 13.4306 6.4067 H 0 0 0 0 0 0 7.4200 13.0064 4.7442 H 0 0 0 0 0 0 6.2564 12.0306 5.6753 H 0 0 0 0 0 0 7.1752 10.8417 3.8662 H 0 0 0 0 0 0 7.9170 8.8550 2.6859 H 0 0 0 0 0 0 10.8961 8.1163 5.6917 H 0 0 0 0 0 0 12.1770 9.5309 7.0532 H 0 0 0 0 0 0 11.6668 10.0474 8.6557 H 0 0 0 0 0 0 11.0138 8.5570 7.9870 H 0 0 0 0 0 0 10.9805 6.8961 3.5366 H 0 0 0 0 0 0 4.1920 5.8985 1.8361 H 0 0 0 0 0 0 3.4956 4.5586 0.8997 H 0 0 0 0 0 0 4.1681 1.1971 1.2028 H 0 0 0 0 0 0 2.9217 -0.6565 0.0774 H 0 0 0 0 0 0 2.6061 4.0172 -1.7022 H 0 0 0 0 0 0 -0.3212 0.5978 -3.1259 H 0 0 0 0 0 0 1.0917 0.3005 -4.1659 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 M END > ZINC03849609 > 52.8605 > 7.70404e-05 > 1 $$$$ ZINC03852901 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2802 0.1480 0.3634 C 0 0 0 0 0 0 -1.1685 0.0394 -0.6815 C 0 0 0 0 0 0 -1.2655 1.1558 -1.5532 O 0 0 0 0 0 0 -0.3542 1.2572 -2.5851 C 0 0 0 0 0 0 0.6872 0.3297 -2.8374 C 0 0 0 0 0 0 1.5747 0.5118 -3.9205 C 0 0 0 0 0 0 1.4182 1.6407 -4.7543 C 0 0 0 0 0 0 0.3879 2.5679 -4.5131 C 0 0 0 0 0 0 -0.4896 2.3715 -3.4336 C 0 0 0 0 0 0 -1.4899 3.2592 -3.1843 O 0 0 0 0 0 0 2.6380 -0.4870 -4.1300 C 0 0 0 0 0 0 3.1110 -1.0229 -5.2791 C 0 0 0 0 0 0 2.6370 -0.8629 -6.6426 C 0 0 0 0 0 0 1.6876 -0.2233 -7.0842 O 0 0 0 0 0 0 3.4431 -1.6045 -7.3912 N 0 0 0 0 0 0 4.3880 -2.2830 -6.6300 N 0 0 0 0 0 0 4.2220 -1.9560 -5.3355 C 0 0 0 0 0 0 4.8953 -2.3671 -4.3901 O 0 0 0 0 0 0 5.3509 -3.1443 -7.2327 C 0 0 0 0 0 0 5.8597 -4.2748 -6.5495 C 0 0 0 0 0 0 6.7948 -5.1250 -7.1714 C 0 0 0 0 0 0 7.2287 -4.8580 -8.4826 C 0 0 0 0 0 0 6.7264 -3.7398 -9.1729 C 0 0 0 0 0 0 5.7905 -2.8882 -8.5535 C 0 0 0 0 0 0 8.6167 -6.1200 -9.4043 I 0 0 0 0 0 0 -2.1837 1.0667 0.9423 H 0 0 0 0 0 0 -3.2622 0.1511 -0.1102 H 0 0 0 0 0 0 -2.2460 -0.6912 1.0583 H 0 0 0 0 0 0 -1.2796 -0.8914 -1.2400 H 0 0 0 0 0 0 -0.1974 0.0273 -0.1839 H 0 0 0 0 0 0 0.8214 -0.5375 -2.2100 H 0 0 0 0 0 0 2.0895 1.8119 -5.5823 H 0 0 0 0 0 0 0.2709 3.4284 -5.1551 H 0 0 0 0 0 0 -1.9717 2.9524 -2.4281 H 0 0 0 0 0 0 3.1509 -0.7736 -3.2219 H 0 0 0 0 0 0 3.3988 -1.8307 -8.3713 H 0 0 0 0 0 0 5.5383 -4.5065 -5.5441 H 0 0 0 0 0 0 7.1799 -5.9839 -6.6412 H 0 0 0 0 0 0 7.0643 -3.5350 -10.1784 H 0 0 0 0 0 0 5.4331 -2.0291 -9.1015 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 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 11 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 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 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 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852901 > 6.28051 > 4.49217e-05 > 1 $$$$ ZINC03852902 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.7087 -7.9562 -2.0037 C 0 0 0 0 0 0 2.3887 -6.5426 -1.5148 C 0 0 0 0 0 0 1.1403 -6.5765 -0.8395 O 0 0 0 0 0 0 0.6495 -5.3959 -0.3189 C 0 0 0 0 0 0 1.3091 -4.1439 -0.3942 C 0 0 0 0 0 0 0.7299 -2.9842 0.1654 C 0 0 0 0 0 0 -0.5203 -3.0848 0.8141 C 0 0 0 0 0 0 -1.1839 -4.3227 0.8950 C 0 0 0 0 0 0 -0.5972 -5.4674 0.3297 C 0 0 0 0 0 0 -1.2236 -6.6730 0.4007 O 0 0 0 0 0 0 1.4648 -1.7115 0.0596 C 0 0 0 0 0 0 1.0094 -0.4682 -0.2193 C 0 0 0 0 0 0 1.8483 0.7101 -0.2148 C 0 0 0 0 0 0 3.0434 0.8068 0.0513 O 0 0 0 0 0 0 1.0612 1.7211 -0.5544 N 0 0 0 0 0 0 -0.2454 1.3064 -0.7857 N 0 0 0 0 0 0 -0.3232 -0.0270 -0.6129 C 0 0 0 0 0 0 -1.3324 -0.7070 -0.7909 O 0 0 0 0 0 0 -1.2583 2.2285 -1.1812 C 0 0 0 0 0 0 -2.6122 2.0374 -0.8151 C 0 0 0 0 0 0 -3.5949 2.9716 -1.1965 C 0 0 0 0 0 0 -3.2358 4.1083 -1.9435 C 0 0 0 0 0 0 -1.8924 4.3109 -2.3090 C 0 0 0 0 0 0 -0.9075 3.3784 -1.9284 C 0 0 0 0 0 0 -4.6945 5.4942 -2.5094 I 0 0 0 0 0 0 1.9393 -8.3166 -2.6868 H 0 0 0 0 0 0 3.6626 -7.9802 -2.5307 H 0 0 0 0 0 0 2.7697 -8.6539 -1.1682 H 0 0 0 0 0 0 2.3435 -5.8615 -2.3661 H 0 0 0 0 0 0 3.1768 -6.1999 -0.8424 H 0 0 0 0 0 0 2.2653 -4.0491 -0.8843 H 0 0 0 0 0 0 -0.9802 -2.2160 1.2607 H 0 0 0 0 0 0 -2.1413 -4.3942 1.3893 H 0 0 0 0 0 0 -0.6797 -7.3116 -0.0403 H 0 0 0 0 0 0 2.5133 -1.7916 0.3127 H 0 0 0 0 0 0 1.2452 2.7091 -0.6151 H 0 0 0 0 0 0 -2.9136 1.1754 -0.2370 H 0 0 0 0 0 0 -4.6263 2.8154 -0.9156 H 0 0 0 0 0 0 -1.6204 5.1826 -2.8862 H 0 0 0 0 0 0 0.1130 3.5516 -2.2357 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 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 11 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 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 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 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852902 > 6.41301 > 0.000111739 > 1 $$$$ ZINC03852936 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7905 -2.5002 -3.1203 C 0 0 0 0 0 0 -0.5817 -2.1147 -2.2631 C 0 0 0 0 0 0 -0.6213 -0.7227 -2.0018 O 0 0 0 0 0 0 0.3494 -0.1608 -1.2563 C 0 0 0 0 0 0 1.2945 -0.7932 -0.7817 O 0 0 0 0 0 0 0.1636 1.3077 -1.0663 C 0 0 0 0 0 0 -0.9262 2.0053 -1.6391 C 0 0 0 0 0 0 -1.0753 3.3918 -1.4390 C 0 0 0 0 0 0 -0.1422 4.1115 -0.6574 C 0 0 0 0 0 0 0.9497 3.4155 -0.0906 C 0 0 0 0 0 0 1.0987 2.0292 -0.2912 C 0 0 0 0 0 0 -0.2583 5.5193 -0.4603 N 0 0 0 0 0 0 -1.3824 6.2726 -0.3682 C 0 0 0 0 0 0 -2.5356 5.8565 -0.4739 O 0 0 0 0 0 0 -0.9268 7.6457 -0.1451 C 0 0 0 0 0 0 -1.7035 8.7450 0.0062 C 0 0 0 0 0 0 -3.1697 8.8471 0.1134 C 0 0 0 0 0 0 -3.8426 9.8196 -0.6563 C 0 0 0 0 0 0 -5.2517 9.9642 -0.5856 C 0 0 0 0 0 0 -5.9776 9.1170 0.2805 C 0 0 0 0 0 0 -5.3121 8.1499 1.0588 C 0 0 0 0 0 0 -3.9153 8.0196 0.9796 C 0 0 0 0 0 0 -6.3095 7.0253 2.2296 Br 0 0 0 0 0 0 -7.3360 9.2274 0.3775 O 0 0 0 0 0 0 -5.9668 10.8920 -1.3154 O 0 0 0 0 0 0 -5.2659 11.7205 -2.2296 C 0 0 0 0 0 0 0.5156 7.6093 -0.1654 C 0 0 0 0 0 0 1.3615 8.6504 -0.0805 C 0 0 0 0 0 0 0.8789 6.3028 -0.3162 N 0 0 0 0 0 0 1.6842 6.0638 -0.8772 H 0 0 0 0 0 0 -1.7868 -3.5683 -3.3375 H 0 0 0 0 0 0 -2.7242 -2.2661 -2.6085 H 0 0 0 0 0 0 -1.7840 -1.9654 -4.0703 H 0 0 0 0 0 0 0.3442 -2.3683 -2.7816 H 0 0 0 0 0 0 -0.5946 -2.6686 -1.3232 H 0 0 0 0 0 0 -1.6616 1.4879 -2.2384 H 0 0 0 0 0 0 -1.9152 3.8944 -1.8970 H 0 0 0 0 0 0 1.6745 3.9351 0.5189 H 0 0 0 0 0 0 1.9371 1.5164 0.1598 H 0 0 0 0 0 0 -1.1993 9.6885 0.1436 H 0 0 0 0 0 0 -3.2535 10.4464 -1.3074 H 0 0 0 0 0 0 -3.4219 7.2742 1.5854 H 0 0 0 0 0 0 -7.6841 8.5821 0.9757 H 0 0 0 0 0 0 -4.5420 12.3556 -1.7175 H 0 0 0 0 0 0 -4.7567 11.1307 -2.9930 H 0 0 0 0 0 0 -5.9754 12.3737 -2.7374 H 0 0 0 0 0 0 2.4316 8.5051 -0.1125 H 0 0 0 0 0 0 1.0116 9.6662 0.0285 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 2 34 1 0 0 0 2 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 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 19 25 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 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03852936 > 51.2799 > 5.76071e-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 $$$$ ZINC03853194 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.6978 1.4838 -0.2079 C 0 0 0 0 0 0 -1.4515 1.6843 1.1759 O 0 0 0 0 0 0 -0.9298 2.8939 1.5902 C 0 0 0 0 0 0 -0.5624 3.9261 0.6889 C 0 0 0 0 0 0 -0.0651 5.1617 1.1505 C 0 0 0 0 0 0 0.0727 5.3655 2.5378 C 0 0 0 0 0 0 -0.2831 4.3543 3.4463 C 0 0 0 0 0 0 -0.7705 3.1143 2.9839 C 0 0 0 0 0 0 -1.1030 2.1706 3.9284 O 0 0 0 0 0 0 -0.5528 0.8739 3.7453 C 0 0 0 0 0 0 -0.2532 0.2963 5.0637 C 0 0 0 0 0 0 -0.0065 -0.1627 6.1680 C 0 0 0 0 0 0 -0.0522 4.7043 5.4973 I 0 0 0 0 0 0 0.2969 6.1920 0.1612 C 0 0 0 0 0 0 0.0670 7.5253 0.1798 C 0 0 0 0 0 0 0.5526 8.4361 -0.8335 C 0 0 0 0 0 0 1.2416 8.1956 -1.8216 O 0 0 0 0 0 0 0.1125 9.6373 -0.4867 N 0 0 0 0 0 0 -0.6331 9.5982 0.6860 N 0 0 0 0 0 0 -0.7066 8.3258 1.1211 C 0 0 0 0 0 0 -1.3368 7.9457 2.1065 O 0 0 0 0 0 0 -1.2143 10.7787 1.2349 C 0 0 0 0 0 0 -1.3937 10.9316 2.6304 C 0 0 0 0 0 0 -1.9471 12.1156 3.1548 C 0 0 0 0 0 0 -2.3236 13.1616 2.2921 C 0 0 0 0 0 0 -2.1462 13.0223 0.9030 C 0 0 0 0 0 0 -1.5923 11.8389 0.3767 C 0 0 0 0 0 0 -2.1413 0.4990 -0.3535 H 0 0 0 0 0 0 -0.7736 1.5167 -0.7863 H 0 0 0 0 0 0 -2.3994 2.2214 -0.6001 H 0 0 0 0 0 0 -0.6655 3.7953 -0.3769 H 0 0 0 0 0 0 0.4578 6.2978 2.9221 H 0 0 0 0 0 0 -1.2672 0.2224 3.2417 H 0 0 0 0 0 0 0.3727 0.8911 3.1668 H 0 0 0 0 0 0 0.2040 -0.5514 7.1385 H 0 0 0 0 0 0 0.8933 5.8195 -0.6608 H 0 0 0 0 0 0 0.2724 10.5436 -0.8948 H 0 0 0 0 0 0 -1.1077 10.1456 3.3149 H 0 0 0 0 0 0 -2.0830 12.2190 4.2219 H 0 0 0 0 0 0 -2.7506 14.0686 2.6962 H 0 0 0 0 0 0 -2.4401 13.8236 0.2403 H 0 0 0 0 0 0 -1.4815 11.7531 -0.6939 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 > ZINC03853194 > 28.1108 > 7.08078e-05 > 1 $$$$ ZINC03853659 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.8509 4.7951 2.1660 C 0 0 0 0 0 0 2.8773 3.7596 1.6012 C 0 0 0 0 0 0 1.9744 4.4261 0.7331 O 0 0 0 0 0 0 0.9907 3.6884 0.1057 C 0 0 0 0 0 0 0.8297 2.2886 0.2647 C 0 0 0 0 0 0 -0.1990 1.5909 -0.4028 C 0 0 0 0 0 0 -1.0722 2.3050 -1.2499 C 0 0 0 0 0 0 -0.9279 3.6931 -1.4165 C 0 0 0 0 0 0 0.0989 4.3829 -0.7411 C 0 0 0 0 0 0 0.2293 5.7319 -0.9128 O 0 0 0 0 0 0 -2.2454 4.7203 -2.6785 I 0 0 0 0 0 0 -0.3169 0.1374 -0.1891 C 0 0 0 0 0 0 -1.4232 -0.6238 -0.0223 C 0 0 0 0 0 0 -2.8127 -0.2227 0.1101 C 0 0 0 0 0 0 -3.3175 0.8961 0.1162 O 0 0 0 0 0 0 -3.4974 -1.3485 0.2629 N 0 0 0 0 0 0 -2.6700 -2.4654 0.2866 N 0 0 0 0 0 0 -1.3958 -2.0691 0.1149 C 0 0 0 0 0 0 -0.4051 -2.7989 0.0722 O 0 0 0 0 0 0 -3.1993 -3.7789 0.4509 C 0 0 0 0 0 0 -2.4577 -4.7984 1.0940 C 0 0 0 0 0 0 -3.0086 -6.0829 1.2666 C 0 0 0 0 0 0 -4.3072 -6.3626 0.8024 C 0 0 0 0 0 0 -5.0553 -5.3555 0.1649 C 0 0 0 0 0 0 -4.5062 -4.0700 -0.0081 C 0 0 0 0 0 0 4.4079 5.2819 1.3652 H 0 0 0 0 0 0 3.3175 5.5684 2.7192 H 0 0 0 0 0 0 4.5686 4.3310 2.8422 H 0 0 0 0 0 0 2.3366 3.2805 2.4190 H 0 0 0 0 0 0 3.4321 2.9927 1.0586 H 0 0 0 0 0 0 1.4888 1.7255 0.9068 H 0 0 0 0 0 0 -1.8595 1.7956 -1.7844 H 0 0 0 0 0 0 -0.4385 6.0794 -1.4835 H 0 0 0 0 0 0 0.6258 -0.3906 -0.2398 H 0 0 0 0 0 0 -4.4712 -1.5000 0.4695 H 0 0 0 0 0 0 -1.4609 -4.6081 1.4658 H 0 0 0 0 0 0 -2.4317 -6.8543 1.7565 H 0 0 0 0 0 0 -4.7277 -7.3496 0.9339 H 0 0 0 0 0 0 -6.0508 -5.5717 -0.1957 H 0 0 0 0 0 0 -5.0969 -3.3206 -0.5137 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 3 1 0 0 0 2 29 1 0 0 0 2 30 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 31 1 0 0 0 6 7 1 0 0 0 6 12 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 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 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 35 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 > ZINC03853659 > 16.9456 > 9.02797e-05 > 1 $$$$ ZINC03853660 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.4115 -1.5113 -3.6745 C 0 0 0 0 0 0 2.9056 -0.3906 -2.7583 C 0 0 0 0 0 0 1.8002 0.0920 -2.0090 O 0 0 0 0 0 0 2.0206 1.1096 -1.1020 C 0 0 0 0 0 0 3.2758 1.7262 -0.8732 C 0 0 0 0 0 0 3.4120 2.7597 0.0780 C 0 0 0 0 0 0 2.2747 3.1847 0.7982 C 0 0 0 0 0 0 1.0225 2.5818 0.5821 C 0 0 0 0 0 0 0.9019 1.5470 -0.3673 C 0 0 0 0 0 0 -0.2944 0.9406 -0.6080 O 0 0 0 0 0 0 -0.6355 3.2438 1.6756 I 0 0 0 0 0 0 4.7401 3.3662 0.2760 C 0 0 0 0 0 0 5.3650 3.7137 1.4247 C 0 0 0 0 0 0 6.6479 4.3801 1.4700 C 0 0 0 0 0 0 7.3560 4.7552 0.5391 O 0 0 0 0 0 0 6.9351 4.5330 2.7549 N 0 0 0 0 0 0 5.9378 4.0169 3.5747 N 0 0 0 0 0 0 4.9661 3.4862 2.8081 C 0 0 0 0 0 0 3.9669 2.9035 3.2262 O 0 0 0 0 0 0 6.0474 4.0638 4.9955 C 0 0 0 0 0 0 4.9016 4.1671 5.8198 C 0 0 0 0 0 0 5.0322 4.2368 7.2203 C 0 0 0 0 0 0 6.3083 4.2083 7.8127 C 0 0 0 0 0 0 7.4548 4.1097 7.0027 C 0 0 0 0 0 0 7.3262 4.0404 5.6017 C 0 0 0 0 0 0 1.9843 -2.3299 -3.0949 H 0 0 0 0 0 0 1.6440 -1.1475 -4.3580 H 0 0 0 0 0 0 3.2284 -1.9152 -4.2726 H 0 0 0 0 0 0 3.3379 0.4108 -3.3596 H 0 0 0 0 0 0 3.6793 -0.7758 -2.0922 H 0 0 0 0 0 0 4.1549 1.4156 -1.4162 H 0 0 0 0 0 0 2.3487 3.9808 1.5233 H 0 0 0 0 0 0 -0.1612 0.2732 -1.2666 H 0 0 0 0 0 0 5.2448 3.6287 -0.6440 H 0 0 0 0 0 0 7.7061 4.9935 3.2101 H 0 0 0 0 0 0 3.9105 4.1967 5.3896 H 0 0 0 0 0 0 4.1497 4.3116 7.8395 H 0 0 0 0 0 0 6.4064 4.2594 8.8880 H 0 0 0 0 0 0 8.4343 4.0828 7.4582 H 0 0 0 0 0 0 8.2219 3.9502 5.0055 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 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 12 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 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 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 35 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 > ZINC03853660 > 13.9355 > 6.58568e-05 > 1 $$$$ ZINC03853676 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.7336 2.3957 0.1280 C 0 0 0 0 0 0 3.9307 2.8945 1.3363 C 0 0 0 0 0 0 2.6706 3.5226 0.9350 N 0 0 0 0 0 0 2.7834 4.9748 0.7865 C 0 0 0 0 0 0 2.3759 5.7159 2.0664 C 0 0 0 0 0 0 1.5137 2.8301 0.7163 C 0 0 0 0 0 0 1.4935 1.4144 0.7267 C 0 0 0 0 0 0 0.3019 0.6992 0.5037 C 0 0 0 0 0 0 -0.9115 1.3726 0.2576 C 0 0 0 0 0 0 -0.9058 2.7847 0.2438 C 0 0 0 0 0 0 0.2876 3.4976 0.4712 C 0 0 0 0 0 0 -2.0568 3.4807 0.0012 O 0 0 0 0 0 0 -2.1734 0.6393 0.0371 C 0 0 0 0 0 0 -2.4104 -0.4554 -0.7222 C 0 0 0 0 0 0 -1.5224 -1.1644 -1.6264 C 0 0 0 0 0 0 -0.3551 -0.9391 -1.9293 O 0 0 0 0 0 0 -2.2426 -2.1595 -2.1278 N 0 0 0 0 0 0 -3.5523 -2.1458 -1.6605 N 0 0 0 0 0 0 -3.6973 -1.1221 -0.7995 C 0 0 0 0 0 0 -4.7256 -0.8185 -0.1947 O 0 0 0 0 0 0 -4.5013 -3.1262 -2.0738 C 0 0 0 0 0 0 -5.8816 -2.8256 -2.1629 C 0 0 0 0 0 0 -6.7998 -3.8030 -2.5936 C 0 0 0 0 0 0 -6.3496 -5.0890 -2.9436 C 0 0 0 0 0 0 -4.9794 -5.3976 -2.8631 C 0 0 0 0 0 0 -4.0588 -4.4218 -2.4333 C 0 0 0 0 0 0 -7.7130 -6.5388 -3.5822 I 0 0 0 0 0 0 4.1772 1.6581 -0.4501 H 0 0 0 0 0 0 4.9866 3.2176 -0.5419 H 0 0 0 0 0 0 5.6660 1.9310 0.4485 H 0 0 0 0 0 0 4.5355 3.6075 1.8989 H 0 0 0 0 0 0 3.7420 2.0790 2.0350 H 0 0 0 0 0 0 3.8097 5.2415 0.5291 H 0 0 0 0 0 0 2.1877 5.3166 -0.0605 H 0 0 0 0 0 0 1.3439 5.5030 2.3447 H 0 0 0 0 0 0 3.0107 5.4305 2.9053 H 0 0 0 0 0 0 2.4669 6.7940 1.9338 H 0 0 0 0 0 0 2.3905 0.8416 0.8982 H 0 0 0 0 0 0 0.3318 -0.3793 0.5280 H 0 0 0 0 0 0 0.2315 4.5738 0.4550 H 0 0 0 0 0 0 -2.7769 2.9177 -0.2357 H 0 0 0 0 0 0 -2.9980 0.9958 0.6391 H 0 0 0 0 0 0 -2.0218 -2.8278 -2.8480 H 0 0 0 0 0 0 -6.2538 -1.8439 -1.9066 H 0 0 0 0 0 0 -7.8519 -3.5655 -2.6560 H 0 0 0 0 0 0 -4.6370 -6.3872 -3.1289 H 0 0 0 0 0 0 -3.0152 -4.6911 -2.3672 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 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 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 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853676 > 9.88424 > 8.54788e-05 > 1 $$$$ ZINC03853677 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.8336 2.4554 -0.4367 C 0 0 0 0 0 0 -3.9694 3.0473 -1.5575 C 0 0 0 0 0 0 -2.7431 3.6567 -1.0397 N 0 0 0 0 0 0 -2.8839 5.0933 -0.7946 C 0 0 0 0 0 0 -2.4132 5.9286 -1.9921 C 0 0 0 0 0 0 -1.5915 2.9611 -0.8032 C 0 0 0 0 0 0 -1.5516 1.5500 -0.9134 C 0 0 0 0 0 0 -0.3655 0.8318 -0.6720 C 0 0 0 0 0 0 0.8218 1.4972 -0.3063 C 0 0 0 0 0 0 0.7968 2.9044 -0.1932 C 0 0 0 0 0 0 -0.3908 3.6207 -0.4394 C 0 0 0 0 0 0 1.9228 3.5913 0.1648 O 0 0 0 0 0 0 2.0782 0.7609 -0.0674 C 0 0 0 0 0 0 2.2884 -0.3740 0.6389 C 0 0 0 0 0 0 3.5718 -1.0336 0.7331 C 0 0 0 0 0 0 4.6377 -0.7231 0.2085 O 0 0 0 0 0 0 3.3862 -2.0848 1.5190 N 0 0 0 0 0 0 2.0701 -2.1779 1.9586 N 0 0 0 0 0 0 1.3638 -1.1446 1.4612 C 0 0 0 0 0 0 0.1784 -0.9154 1.6945 O 0 0 0 0 0 0 1.6509 -3.2238 2.8322 C 0 0 0 0 0 0 0.3319 -3.7357 2.7890 C 0 0 0 0 0 0 -0.0565 -4.7845 3.6451 C 0 0 0 0 0 0 0.8685 -5.3360 4.5501 C 0 0 0 0 0 0 2.1835 -4.8382 4.5986 C 0 0 0 0 0 0 2.5748 -3.7896 3.7431 C 0 0 0 0 0 0 0.2914 -6.8924 5.8204 I 0 0 0 0 0 0 -5.1357 3.2246 0.2742 H 0 0 0 0 0 0 -5.7396 2.0062 -0.8432 H 0 0 0 0 0 0 -4.3013 1.6835 0.1190 H 0 0 0 0 0 0 -4.5505 3.7933 -2.1021 H 0 0 0 0 0 0 -3.7299 2.2861 -2.3004 H 0 0 0 0 0 0 -3.9269 5.3311 -0.5794 H 0 0 0 0 0 0 -2.3428 5.3787 0.1081 H 0 0 0 0 0 0 -2.5263 6.9934 -1.7884 H 0 0 0 0 0 0 -1.3641 5.7460 -2.2240 H 0 0 0 0 0 0 -2.9945 5.6985 -2.8851 H 0 0 0 0 0 0 -2.4294 0.9829 -1.1779 H 0 0 0 0 0 0 -0.3785 -0.2425 -0.7739 H 0 0 0 0 0 0 -0.3501 4.6935 -0.3436 H 0 0 0 0 0 0 2.6336 3.0187 0.4072 H 0 0 0 0 0 0 2.9271 1.1562 -0.6084 H 0 0 0 0 0 0 4.0139 -2.8223 1.7945 H 0 0 0 0 0 0 -0.3966 -3.3334 2.0995 H 0 0 0 0 0 0 -1.0664 -5.1664 3.6077 H 0 0 0 0 0 0 2.8904 -5.2610 5.2977 H 0 0 0 0 0 0 3.5860 -3.4173 3.8130 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 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 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 43 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03853677 > 9.99444 > 6.56109e-05 > 1 $$$$ ZINC03854142 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.7340 0.8218 -3.1186 C 0 0 0 0 0 0 -0.4477 0.6054 -2.1959 C 0 0 0 0 0 0 -0.4039 1.0781 -0.8692 C 0 0 0 0 0 0 -1.4889 0.8455 -0.0034 C 0 0 0 0 0 0 -2.6243 0.1522 -0.4635 C 0 0 0 0 0 0 -2.6965 -0.2859 -1.8064 C 0 0 0 0 0 0 -1.5899 -0.0812 -2.6564 C 0 0 0 0 0 0 -3.7942 -0.9908 -2.3035 N 0 0 0 0 0 0 -5.0222 -0.6441 -2.2156 C 0 0 0 0 0 0 -5.6729 0.6822 -1.8472 C 0 0 0 0 0 0 -6.9772 0.7111 -1.4990 C 0 0 0 0 0 0 -7.8188 -0.4761 -1.5287 C 0 0 0 0 0 0 -9.1345 -0.5460 -1.0194 C 0 0 0 0 0 0 -9.7926 -1.7913 -1.0873 C 0 0 0 0 0 0 -9.2304 -2.9057 -1.5976 N 0 0 0 0 0 0 -7.9747 -2.8211 -2.0788 C 0 0 0 0 0 0 -7.2269 -1.6289 -2.0663 C 0 0 0 0 0 0 -5.9526 -1.5980 -2.5856 O 0 0 0 0 0 0 -7.3890 -4.0956 -2.6480 C 0 0 0 0 0 0 -9.8329 0.6469 -0.3888 C 0 0 0 0 0 0 -10.0756 1.6869 -1.3133 O 0 0 0 0 0 0 -4.9722 1.9572 -1.6868 C 0 0 0 0 0 0 -5.1908 2.7388 -0.7595 O 0 0 0 0 0 0 -4.1218 2.2280 -2.6965 N 0 0 0 0 0 0 -3.2951 3.3695 -2.8982 C 0 0 0 0 0 0 -3.5404 4.6333 -2.3075 C 0 0 0 0 0 0 -2.6804 5.7178 -2.5641 C 0 0 0 0 0 0 -1.5750 5.5553 -3.4200 C 0 0 0 0 0 0 -1.3287 4.3097 -4.0325 C 0 0 0 0 0 0 -2.1941 3.2258 -3.7692 C 0 0 0 0 0 0 -0.1315 4.1445 -4.9572 C 0 0 0 0 0 0 -0.0192 5.2059 -5.7559 F 0 0 0 0 0 0 0.9780 4.0383 -4.2276 F 0 0 0 0 0 0 -0.2485 3.0560 -5.7192 F 0 0 0 0 0 0 1.2736 1.7319 -2.8553 H 0 0 0 0 0 0 1.4249 -0.0184 -3.0464 H 0 0 0 0 0 0 0.4108 0.9107 -4.1560 H 0 0 0 0 0 0 0.4664 1.6054 -0.5053 H 0 0 0 0 0 0 -1.4486 1.1936 1.0183 H 0 0 0 0 0 0 -3.4410 -0.0305 0.2200 H 0 0 0 0 0 0 -1.6180 -0.4575 -3.6691 H 0 0 0 0 0 0 -7.4447 1.6381 -1.1985 H 0 0 0 0 0 0 -10.7981 -1.9039 -0.7092 H 0 0 0 0 0 0 -6.4599 -4.3434 -2.1349 H 0 0 0 0 0 0 -8.0763 -4.9348 -2.5371 H 0 0 0 0 0 0 -7.1727 -3.9666 -3.7082 H 0 0 0 0 0 0 -10.7837 0.3359 0.0469 H 0 0 0 0 0 0 -9.2231 1.0268 0.4323 H 0 0 0 0 0 0 -10.5344 2.3894 -0.8747 H 0 0 0 0 0 0 -3.9686 1.4609 -3.3335 H 0 0 0 0 0 0 -4.3849 4.7990 -1.6552 H 0 0 0 0 0 0 -2.8714 6.6758 -2.1025 H 0 0 0 0 0 0 -0.9123 6.3863 -3.6143 H 0 0 0 0 0 0 -1.9935 2.2723 -4.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 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 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 2 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 43 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 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 M END > ZINC03854142 > 11.5411 > 9.04528e-05 > 1 $$$$ ZINC03854150 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.1575 -8.6626 0.0924 C 0 0 0 0 0 0 -0.7762 -7.5739 -0.9113 C 0 0 0 0 0 0 -1.1348 -6.3148 -0.3611 O 0 0 0 0 0 0 -0.7019 -5.1778 -1.0054 C 0 0 0 0 0 0 -0.8588 -3.9570 -0.3210 C 0 0 0 0 0 0 -0.4053 -2.7500 -0.8853 C 0 0 0 0 0 0 0.2353 -2.7521 -2.1440 C 0 0 0 0 0 0 0.3367 -3.9608 -2.8611 C 0 0 0 0 0 0 -0.1189 -5.1673 -2.2961 C 0 0 0 0 0 0 0.7272 -1.5821 -2.7216 N 0 0 0 0 0 0 1.6161 -0.8155 -2.2108 C 0 0 0 0 0 0 2.5520 -1.0073 -1.0231 C 0 0 0 0 0 0 3.1830 0.0578 -0.4859 C 0 0 0 0 0 0 3.0627 1.3968 -1.0427 C 0 0 0 0 0 0 3.5736 2.5683 -0.4411 C 0 0 0 0 0 0 3.3299 3.7941 -1.0941 C 0 0 0 0 0 0 2.6340 3.9013 -2.2440 N 0 0 0 0 0 0 2.1544 2.7737 -2.8043 C 0 0 0 0 0 0 2.3419 1.4969 -2.2424 C 0 0 0 0 0 0 1.8404 0.3793 -2.8707 O 0 0 0 0 0 0 1.3862 2.9445 -4.0975 C 0 0 0 0 0 0 4.3354 2.5484 0.8735 C 0 0 0 0 0 0 5.5682 1.8654 0.7775 O 0 0 0 0 0 0 2.7285 -2.2558 -0.2822 C 0 0 0 0 0 0 2.7438 -2.3252 0.9478 O 0 0 0 0 0 0 3.0017 -3.3069 -1.0782 N 0 0 0 0 0 0 3.0953 -4.6854 -0.7401 C 0 0 0 0 0 0 3.7174 -5.5405 -1.6750 C 0 0 0 0 0 0 3.7967 -6.9256 -1.4326 C 0 0 0 0 0 0 3.2455 -7.4702 -0.2581 C 0 0 0 0 0 0 2.6139 -6.6283 0.6768 C 0 0 0 0 0 0 2.5376 -5.2427 0.4377 C 0 0 0 0 0 0 2.0683 -7.1510 1.8009 F 0 0 0 0 0 0 3.3158 -8.8043 -0.0369 F 0 0 0 0 0 0 -0.9030 -9.6518 -0.2879 H 0 0 0 0 0 0 -0.6306 -8.5207 1.0364 H 0 0 0 0 0 0 -2.2276 -8.6456 0.2994 H 0 0 0 0 0 0 -1.3008 -7.7363 -1.8538 H 0 0 0 0 0 0 0.2967 -7.6207 -1.1046 H 0 0 0 0 0 0 -1.3194 -3.9510 0.6559 H 0 0 0 0 0 0 -0.5313 -1.8296 -0.3339 H 0 0 0 0 0 0 0.7829 -3.9694 -3.8447 H 0 0 0 0 0 0 -0.0050 -6.0734 -2.8702 H 0 0 0 0 0 0 3.8157 -0.0608 0.3824 H 0 0 0 0 0 0 3.6934 4.7219 -0.6772 H 0 0 0 0 0 0 0.3852 2.5252 -3.9974 H 0 0 0 0 0 0 1.2917 3.9961 -4.3695 H 0 0 0 0 0 0 1.8975 2.4249 -4.9075 H 0 0 0 0 0 0 4.5249 3.5685 1.2113 H 0 0 0 0 0 0 3.7178 2.0763 1.6390 H 0 0 0 0 0 0 6.0077 1.9026 1.6154 H 0 0 0 0 0 0 3.0780 -3.0937 -2.0601 H 0 0 0 0 0 0 4.1389 -5.1433 -2.5871 H 0 0 0 0 0 0 4.2764 -7.5761 -2.1487 H 0 0 0 0 0 0 2.0215 -4.6322 1.1631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 11 20 1 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 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854150 > 6.71256 > 8.63524e-05 > 1 $$$$ ZINC03854183 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.0974 8.3064 -0.7479 C 0 0 0 0 0 0 5.1009 7.4603 0.0163 C 0 0 0 0 0 0 4.3702 6.4574 -0.6517 C 0 0 0 0 0 0 3.4627 5.6497 0.0599 C 0 0 0 0 0 0 3.2987 5.8198 1.4538 C 0 0 0 0 0 0 3.9926 6.8592 2.1069 C 0 0 0 0 0 0 4.8963 7.6710 1.3949 C 0 0 0 0 0 0 2.4334 5.0162 2.1971 N 0 0 0 0 0 0 2.5026 3.7422 2.2986 C 0 0 0 0 0 0 3.5882 2.7524 1.8917 C 0 0 0 0 0 0 3.2955 1.4377 1.7964 C 0 0 0 0 0 0 1.9849 0.9039 2.1412 C 0 0 0 0 0 0 1.5749 -0.4293 1.9123 C 0 0 0 0 0 0 0.2516 -0.7680 2.2756 C 0 0 0 0 0 0 -0.6214 0.1092 2.8149 N 0 0 0 0 0 0 -0.2121 1.3750 3.0186 C 0 0 0 0 0 0 1.0830 1.8217 2.6998 C 0 0 0 0 0 0 1.4509 3.1244 2.9504 O 0 0 0 0 0 0 -1.2298 2.3179 3.6242 C 0 0 0 0 0 0 2.5227 -1.4479 1.2879 C 0 0 0 0 0 0 1.9798 -2.7434 1.1377 O 0 0 0 0 0 0 4.9252 3.1149 1.4215 C 0 0 0 0 0 0 5.4760 2.5836 0.4555 O 0 0 0 0 0 0 5.5478 3.9871 2.2322 N 0 0 0 0 0 0 6.7575 4.7076 2.0447 C 0 0 0 0 0 0 7.4688 4.7623 0.8215 C 0 0 0 0 0 0 8.6246 5.5553 0.7111 C 0 0 0 0 0 0 9.0819 6.2896 1.8189 C 0 0 0 0 0 0 8.3768 6.2441 3.0361 C 0 0 0 0 0 0 7.2026 5.4596 3.1554 C 0 0 0 0 0 0 6.4398 5.3866 4.3043 O 0 0 0 0 0 0 6.8020 6.2077 5.4048 C 0 0 0 0 0 0 9.4745 5.6417 -0.7869 Cl 0 0 0 0 0 0 5.5796 9.0818 -1.3128 H 0 0 0 0 0 0 6.8066 8.7864 -0.0732 H 0 0 0 0 0 0 6.6653 7.6907 -1.4464 H 0 0 0 0 0 0 4.5072 6.2978 -1.7114 H 0 0 0 0 0 0 2.9120 4.8840 -0.4670 H 0 0 0 0 0 0 3.8511 7.0214 3.1655 H 0 0 0 0 0 0 5.4382 8.4464 1.9159 H 0 0 0 0 0 0 4.0459 0.7377 1.4586 H 0 0 0 0 0 0 -0.1335 -1.7662 2.1300 H 0 0 0 0 0 0 -0.8820 2.6708 4.5947 H 0 0 0 0 0 0 -1.3736 3.1815 2.9750 H 0 0 0 0 0 0 -2.1943 1.8283 3.7616 H 0 0 0 0 0 0 2.8321 -1.0870 0.3057 H 0 0 0 0 0 0 3.4196 -1.5231 1.9043 H 0 0 0 0 0 0 2.6249 -3.3034 0.7297 H 0 0 0 0 0 0 5.0500 4.2610 3.0667 H 0 0 0 0 0 0 7.1344 4.2286 -0.0543 H 0 0 0 0 0 0 9.9715 6.8957 1.7298 H 0 0 0 0 0 0 8.7546 6.8277 3.8608 H 0 0 0 0 0 0 6.7905 7.2646 5.1348 H 0 0 0 0 0 0 6.0821 6.0665 6.2109 H 0 0 0 0 0 0 7.7865 5.9428 5.7928 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 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 42 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 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03854183 > 0.874004 > 0.000131725 > 1 $$$$ ZINC03854191 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 8.6668 7.1286 -0.3885 C 0 0 0 0 0 0 7.3898 7.9418 -0.3504 C 0 0 0 0 0 0 6.1355 7.3068 -0.3059 C 0 0 0 0 0 0 4.9843 8.1063 -0.2697 C 0 0 0 0 0 0 3.7153 7.3952 -0.2042 C 0 0 0 0 0 0 3.6287 6.0472 -0.1473 C 0 0 0 0 0 0 4.8957 5.2115 -0.1504 C 0 0 0 0 0 0 4.9289 3.9396 -0.0507 N 0 0 0 0 0 0 6.1468 3.2523 -0.0500 C 0 0 0 0 0 0 6.3451 2.2306 -1.0144 C 0 0 0 0 0 0 7.5489 1.4911 -1.0561 C 0 0 0 0 0 0 8.5361 1.7939 -0.1064 C 0 0 0 0 0 0 8.3470 2.7725 0.8462 C 0 0 0 0 0 0 7.1591 3.5171 0.9114 C 0 0 0 0 0 0 9.4472 2.8573 1.6366 O 0 0 0 0 0 0 10.3425 1.8893 1.1520 C 0 0 0 0 0 0 9.7606 1.2322 0.0553 O 0 0 0 0 0 0 6.0683 5.9342 -0.3063 O 0 0 0 0 0 0 2.2580 5.4990 -0.0522 C 0 0 0 0 0 0 1.2504 6.2097 -0.0178 O 0 0 0 0 0 0 2.1648 4.1567 -0.0240 N 0 0 0 0 0 0 1.0139 3.3227 0.0299 C 0 0 0 0 0 0 -0.2162 3.7312 0.6018 C 0 0 0 0 0 0 -1.3106 2.8458 0.6458 C 0 0 0 0 0 0 -1.1864 1.5426 0.1296 C 0 0 0 0 0 0 0.0370 1.1244 -0.4266 C 0 0 0 0 0 0 1.1339 2.0064 -0.4734 C 0 0 0 0 0 0 2.6214 1.4565 -1.1617 Cl 0 0 0 0 0 0 5.1128 9.5147 -0.2807 C 0 0 0 0 0 0 6.4227 10.0436 -0.3292 C 0 0 0 0 0 0 7.5347 9.2793 -0.3615 N 0 0 0 0 0 0 3.8848 10.4187 -0.2394 C 0 0 0 0 0 0 4.1702 11.8022 -0.2524 O 0 0 0 0 0 0 8.6812 6.4946 -1.2748 H 0 0 0 0 0 0 9.5478 7.7706 -0.4112 H 0 0 0 0 0 0 8.7314 6.4887 0.4915 H 0 0 0 0 0 0 2.8220 8.0012 -0.1966 H 0 0 0 0 0 0 5.5684 2.0122 -1.7332 H 0 0 0 0 0 0 7.7054 0.7169 -1.7920 H 0 0 0 0 0 0 7.0338 4.2716 1.6735 H 0 0 0 0 0 0 10.5591 1.1654 1.9386 H 0 0 0 0 0 0 11.2699 2.3711 0.8401 H 0 0 0 0 0 0 3.0488 3.6646 -0.1305 H 0 0 0 0 0 0 -0.3396 4.7185 1.0211 H 0 0 0 0 0 0 -2.2458 3.1689 1.0807 H 0 0 0 0 0 0 -2.0260 0.8633 0.1642 H 0 0 0 0 0 0 0.1379 0.1233 -0.8190 H 0 0 0 0 0 0 6.5994 11.1088 -0.3400 H 0 0 0 0 0 0 3.2487 10.1918 -1.0963 H 0 0 0 0 0 0 3.3103 10.1958 0.6608 H 0 0 0 0 0 0 3.3566 12.2856 -0.2262 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 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 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 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 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 > ZINC03854191 > 9.11498 > 9.54831e-05 > 1 $$$$ ZINC03854194 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.5914 5.4509 -1.9779 C 0 0 0 0 0 0 8.3811 5.6416 -0.4904 C 0 0 0 0 0 0 9.4617 5.5235 0.4039 C 0 0 0 0 0 0 9.2585 5.6980 1.7856 C 0 0 0 0 0 0 7.9669 5.9816 2.2955 C 0 0 0 0 0 0 6.8804 6.0844 1.3937 C 0 0 0 0 0 0 7.0966 5.9333 0.0058 C 0 0 0 0 0 0 5.6056 6.3854 1.8784 N 0 0 0 0 0 0 4.5992 5.6007 1.8327 C 0 0 0 0 0 0 4.4910 4.1241 1.4807 C 0 0 0 0 0 0 3.2898 3.5939 1.1672 C 0 0 0 0 0 0 2.0581 4.3694 1.2245 C 0 0 0 0 0 0 0.8017 3.9175 0.7605 C 0 0 0 0 0 0 -0.2839 4.8169 0.8613 C 0 0 0 0 0 0 -0.1746 6.0648 1.3646 N 0 0 0 0 0 0 1.0323 6.4769 1.7952 C 0 0 0 0 0 0 2.1802 5.6656 1.7471 C 0 0 0 0 0 0 3.3844 6.1362 2.2201 O 0 0 0 0 0 0 1.1007 7.8834 2.3506 C 0 0 0 0 0 0 0.6372 2.5214 0.1694 C 0 0 0 0 0 0 -0.6735 2.2130 -0.2582 O 0 0 0 0 0 0 5.6244 3.2230 1.2851 C 0 0 0 0 0 0 5.7262 2.4483 0.3317 O 0 0 0 0 0 0 6.4763 3.2223 2.3247 N 0 0 0 0 0 0 7.7021 2.5211 2.4800 C 0 0 0 0 0 0 8.4753 2.0582 1.3875 C 0 0 0 0 0 0 9.7044 1.4082 1.6109 C 0 0 0 0 0 0 10.1764 1.2216 2.9236 C 0 0 0 0 0 0 9.4193 1.6917 4.0133 C 0 0 0 0 0 0 8.1901 2.3427 3.7943 C 0 0 0 0 0 0 7.2882 2.9174 5.1530 Cl 0 0 0 0 0 0 7.6907 6.1200 3.6404 O 0 0 0 0 0 0 8.7796 6.1590 4.5498 C 0 0 0 0 0 0 8.0345 6.1988 -2.5431 H 0 0 0 0 0 0 9.6446 5.5427 -2.2446 H 0 0 0 0 0 0 8.2450 4.4625 -2.2813 H 0 0 0 0 0 0 10.4522 5.2974 0.0366 H 0 0 0 0 0 0 10.1117 5.5937 2.4369 H 0 0 0 0 0 0 6.2688 6.0339 -0.6812 H 0 0 0 0 0 0 3.2156 2.5590 0.8659 H 0 0 0 0 0 0 -1.2737 4.5431 0.5277 H 0 0 0 0 0 0 1.8400 8.4673 1.8025 H 0 0 0 0 0 0 0.1381 8.3897 2.2736 H 0 0 0 0 0 0 1.3925 7.8572 3.4002 H 0 0 0 0 0 0 0.9371 1.7834 0.9147 H 0 0 0 0 0 0 1.3108 2.4162 -0.6824 H 0 0 0 0 0 0 -0.6829 1.3381 -0.6195 H 0 0 0 0 0 0 6.2383 3.8231 3.1021 H 0 0 0 0 0 0 8.1500 2.2090 0.3687 H 0 0 0 0 0 0 10.2863 1.0577 0.7705 H 0 0 0 0 0 0 11.1196 0.7226 3.0943 H 0 0 0 0 0 0 9.7808 1.5546 5.0217 H 0 0 0 0 0 0 8.4002 6.3398 5.5553 H 0 0 0 0 0 0 9.3185 5.2111 4.5681 H 0 0 0 0 0 0 9.4730 6.9656 4.3077 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 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 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 41 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 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03854194 > 4.94761 > 7.40358e-05 > 1 $$$$ ZINC03854200 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.1019 3.2790 2.1377 C 0 0 0 0 0 0 8.7218 3.7981 2.4974 C 0 0 0 0 0 0 7.9149 4.3730 1.4937 C 0 0 0 0 0 0 6.6228 4.8392 1.7975 C 0 0 0 0 0 0 6.1137 4.7171 3.1089 C 0 0 0 0 0 0 6.9391 4.1879 4.1216 C 0 0 0 0 0 0 8.2337 3.7130 3.8227 C 0 0 0 0 0 0 9.0784 3.1058 4.9280 C 0 0 0 0 0 0 4.8298 5.1508 3.4403 N 0 0 0 0 0 0 3.7429 4.7166 2.9228 C 0 0 0 0 0 0 3.4591 3.5088 2.0376 C 0 0 0 0 0 0 2.2946 3.4327 1.3595 C 0 0 0 0 0 0 1.2496 4.4368 1.4911 C 0 0 0 0 0 0 0.0830 4.4948 0.6967 C 0 0 0 0 0 0 -0.8080 5.5631 0.9267 C 0 0 0 0 0 0 -0.5981 6.5247 1.8483 N 0 0 0 0 0 0 0.5197 6.4537 2.5975 C 0 0 0 0 0 0 1.4747 5.4295 2.4568 C 0 0 0 0 0 0 2.5905 5.4021 3.2627 O 0 0 0 0 0 0 0.7078 7.5510 3.6232 C 0 0 0 0 0 0 -0.2172 3.4784 -0.3922 C 0 0 0 0 0 0 -0.4412 2.1816 0.1211 O 0 0 0 0 0 0 4.4189 2.4513 1.7207 C 0 0 0 0 0 0 4.5842 1.9950 0.5876 O 0 0 0 0 0 0 5.0073 1.9324 2.8149 N 0 0 0 0 0 0 6.0805 1.0054 2.9067 C 0 0 0 0 0 0 6.9557 0.7114 1.8324 C 0 0 0 0 0 0 8.0386 -0.1689 2.0187 C 0 0 0 0 0 0 8.2610 -0.7580 3.2760 C 0 0 0 0 0 0 7.3972 -0.4709 4.3483 C 0 0 0 0 0 0 6.3140 0.4102 4.1651 C 0 0 0 0 0 0 9.7375 -1.9288 3.5315 Br 0 0 0 0 0 0 10.8688 3.8107 2.7011 H 0 0 0 0 0 0 10.1789 2.2150 2.3628 H 0 0 0 0 0 0 10.3134 3.4116 1.0765 H 0 0 0 0 0 0 8.2791 4.4552 0.4802 H 0 0 0 0 0 0 6.0200 5.2748 1.0140 H 0 0 0 0 0 0 6.5637 4.1281 5.1327 H 0 0 0 0 0 0 10.0088 3.6612 5.0464 H 0 0 0 0 0 0 8.5554 3.1215 5.8844 H 0 0 0 0 0 0 9.3193 2.0682 4.6959 H 0 0 0 0 0 0 2.0992 2.6008 0.6977 H 0 0 0 0 0 0 -1.7137 5.6594 0.3459 H 0 0 0 0 0 0 1.6558 8.0621 3.4560 H 0 0 0 0 0 0 -0.0934 8.2886 3.5700 H 0 0 0 0 0 0 0.7182 7.1267 4.6269 H 0 0 0 0 0 0 0.6154 3.4508 -1.0967 H 0 0 0 0 0 0 -1.0961 3.7876 -0.9602 H 0 0 0 0 0 0 -0.6411 1.5960 -0.5954 H 0 0 0 0 0 0 4.7052 2.3282 3.6906 H 0 0 0 0 0 0 6.8333 1.1708 0.8631 H 0 0 0 0 0 0 8.7068 -0.3829 1.1980 H 0 0 0 0 0 0 7.5729 -0.9223 5.3134 H 0 0 0 0 0 0 5.6693 0.6289 5.0036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 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 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854200 > 1.14886 > 8.52896e-05 > 1 $$$$ ZINC03854201 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.7028 5.1659 1.3888 C 0 0 0 0 0 0 8.4063 4.9595 0.6339 C 0 0 0 0 0 0 8.4105 4.2629 -0.5890 C 0 0 0 0 0 0 7.2089 4.0738 -1.2956 C 0 0 0 0 0 0 5.9894 4.5626 -0.7822 C 0 0 0 0 0 0 5.9739 5.2273 0.4730 C 0 0 0 0 0 0 7.1916 5.4538 1.1500 C 0 0 0 0 0 0 4.8028 5.7263 1.0480 N 0 0 0 0 0 0 3.8405 5.0193 1.5076 C 0 0 0 0 0 0 3.7175 3.5210 1.7491 C 0 0 0 0 0 0 2.5026 2.9662 1.9399 C 0 0 0 0 0 0 1.2850 3.7607 1.9966 C 0 0 0 0 0 0 -0.0225 3.2285 2.0460 C 0 0 0 0 0 0 -1.0966 4.1420 2.0520 C 0 0 0 0 0 0 -0.9383 5.4801 2.0032 N 0 0 0 0 0 0 0.3158 5.9706 1.9575 C 0 0 0 0 0 0 1.4608 5.1521 1.9518 C 0 0 0 0 0 0 2.7171 5.7142 1.9187 O 0 0 0 0 0 0 0.4428 7.4783 1.9118 C 0 0 0 0 0 0 -0.2985 1.7344 2.0636 C 0 0 0 0 0 0 0.1783 1.1066 3.2358 O 0 0 0 0 0 0 4.8116 2.5604 1.6337 C 0 0 0 0 0 0 4.7362 1.5119 0.9901 O 0 0 0 0 0 0 5.8575 2.8710 2.4216 N 0 0 0 0 0 0 7.1313 2.2486 2.5116 C 0 0 0 0 0 0 7.6614 1.4045 1.5055 C 0 0 0 0 0 0 8.9568 0.8685 1.6379 C 0 0 0 0 0 0 9.7346 1.1737 2.7692 C 0 0 0 0 0 0 9.2172 2.0153 3.7705 C 0 0 0 0 0 0 7.9225 2.5538 3.6400 C 0 0 0 0 0 0 11.4895 0.4613 2.9399 Br 0 0 0 0 0 0 4.7241 4.3684 -1.6014 C 0 0 0 0 0 0 10.3101 5.9245 0.8946 H 0 0 0 0 0 0 9.5185 5.4875 2.4140 H 0 0 0 0 0 0 10.2730 4.2370 1.4258 H 0 0 0 0 0 0 9.3356 3.8791 -0.9944 H 0 0 0 0 0 0 7.2295 3.5527 -2.2415 H 0 0 0 0 0 0 7.1874 5.9960 2.0842 H 0 0 0 0 0 0 2.4030 1.8974 2.0660 H 0 0 0 0 0 0 -2.1177 3.7911 2.0846 H 0 0 0 0 0 0 1.0089 7.7806 1.0308 H 0 0 0 0 0 0 -0.5346 7.9601 1.8733 H 0 0 0 0 0 0 0.9676 7.8363 2.7972 H 0 0 0 0 0 0 0.1663 1.2734 1.1908 H 0 0 0 0 0 0 -1.3708 1.5513 1.9791 H 0 0 0 0 0 0 -0.0413 0.1861 3.2045 H 0 0 0 0 0 0 5.7431 3.7043 2.9756 H 0 0 0 0 0 0 7.1018 1.1746 0.6111 H 0 0 0 0 0 0 9.3579 0.2299 0.8652 H 0 0 0 0 0 0 9.8187 2.2505 4.6359 H 0 0 0 0 0 0 7.5459 3.2057 4.4144 H 0 0 0 0 0 0 4.0848 5.2499 -1.5462 H 0 0 0 0 0 0 4.9601 4.2007 -2.6522 H 0 0 0 0 0 0 4.1635 3.5067 -1.2400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 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 40 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 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03854201 > 0.15135 > 9.69167e-05 > 1 $$$$ ZINC03854202 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.5566 4.7300 2.8254 C 0 0 0 0 0 0 9.1008 5.0938 3.0334 C 0 0 0 0 0 0 8.5564 5.1496 4.3328 C 0 0 0 0 0 0 7.1967 5.4674 4.5156 C 0 0 0 0 0 0 6.3634 5.7115 3.4041 C 0 0 0 0 0 0 6.9247 5.6995 2.1058 C 0 0 0 0 0 0 8.2836 5.3804 1.9211 C 0 0 0 0 0 0 8.8024 5.3433 0.6707 F 0 0 0 0 0 0 5.0191 6.0160 3.6279 N 0 0 0 0 0 0 4.0144 5.3862 3.1451 C 0 0 0 0 0 0 3.9150 4.0498 2.4201 C 0 0 0 0 0 0 2.7947 3.7380 1.7353 C 0 0 0 0 0 0 1.6276 4.6067 1.7143 C 0 0 0 0 0 0 0.4901 4.4084 0.9005 C 0 0 0 0 0 0 -0.5364 5.3724 0.9715 C 0 0 0 0 0 0 -0.4810 6.4643 1.7606 N 0 0 0 0 0 0 0.6110 6.6376 2.5306 C 0 0 0 0 0 0 1.6927 5.7371 2.5431 C 0 0 0 0 0 0 2.7753 5.9608 3.3637 O 0 0 0 0 0 0 0.6235 7.8739 3.4040 C 0 0 0 0 0 0 0.3574 3.2286 -0.0479 C 0 0 0 0 0 0 0.2897 1.9910 0.6296 O 0 0 0 0 0 0 5.0112 3.0956 2.2608 C 0 0 0 0 0 0 5.2820 2.5382 1.1963 O 0 0 0 0 0 0 5.6194 2.7933 3.4235 N 0 0 0 0 0 0 6.7996 2.0335 3.6471 C 0 0 0 0 0 0 7.7517 1.7514 2.6366 C 0 0 0 0 0 0 8.9283 1.0427 2.9465 C 0 0 0 0 0 0 9.1682 0.6150 4.2645 C 0 0 0 0 0 0 8.2301 0.8950 5.2746 C 0 0 0 0 0 0 7.0530 1.6048 4.9679 C 0 0 0 0 0 0 10.7646 -0.3292 4.6840 Br 0 0 0 0 0 0 11.0868 5.5570 2.3525 H 0 0 0 0 0 0 11.0522 4.4976 3.7681 H 0 0 0 0 0 0 10.6349 3.8580 2.1754 H 0 0 0 0 0 0 9.1761 4.9461 5.1937 H 0 0 0 0 0 0 6.7905 5.5116 5.5160 H 0 0 0 0 0 0 6.3174 5.9180 1.2400 H 0 0 0 0 0 0 2.7302 2.8112 1.1828 H 0 0 0 0 0 0 -1.4271 5.2738 0.3684 H 0 0 0 0 0 0 1.5012 8.4808 3.1825 H 0 0 0 0 0 0 -0.2652 8.4849 3.2432 H 0 0 0 0 0 0 0.6585 7.5888 4.4552 H 0 0 0 0 0 0 1.2069 3.2213 -0.7325 H 0 0 0 0 0 0 -0.5372 3.3416 -0.6623 H 0 0 0 0 0 0 0.1859 1.2966 -0.0056 H 0 0 0 0 0 0 5.2220 3.2265 4.2418 H 0 0 0 0 0 0 7.6139 2.0871 1.6194 H 0 0 0 0 0 0 9.6521 0.8345 2.1726 H 0 0 0 0 0 0 8.4194 0.5678 6.2862 H 0 0 0 0 0 0 6.3493 1.8177 5.7593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 39 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 40 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03854202 > 6.44923 > 0.00017251 > 1 $$$$ ZINC03854203 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9498 2.2314 -1.5669 C 0 0 0 0 0 0 -0.4679 2.4134 -1.8202 C 0 0 0 0 0 0 -0.0322 3.1327 -2.9510 C 0 0 0 0 0 0 1.3444 3.3048 -3.1891 C 0 0 0 0 0 0 2.2883 2.7737 -2.2899 C 0 0 0 0 0 0 1.8596 2.0818 -1.1340 C 0 0 0 0 0 0 0.4797 1.8777 -0.9233 C 0 0 0 0 0 0 2.7711 1.5491 -0.2216 N 0 0 0 0 0 0 3.6406 2.2220 0.4329 C 0 0 0 0 0 0 3.7953 3.7217 0.6507 C 0 0 0 0 0 0 4.9662 4.2170 1.1035 C 0 0 0 0 0 0 6.0845 3.3594 1.4672 C 0 0 0 0 0 0 7.3796 3.8189 1.7939 C 0 0 0 0 0 0 8.3615 2.8479 2.0792 C 0 0 0 0 0 0 8.1297 1.5200 2.0456 N 0 0 0 0 0 0 6.8886 1.0991 1.7325 C 0 0 0 0 0 0 5.8315 1.9794 1.4349 C 0 0 0 0 0 0 4.5797 1.4898 1.1365 O 0 0 0 0 0 0 6.6753 -0.3995 1.7148 C 0 0 0 0 0 0 7.7429 5.2941 1.8179 C 0 0 0 0 0 0 7.0624 6.0053 2.8309 O 0 0 0 0 0 0 2.8111 4.7324 0.2657 C 0 0 0 0 0 0 3.0985 5.7860 -0.3056 O 0 0 0 0 0 0 1.5740 4.4539 0.7186 N 0 0 0 0 0 0 0.3477 5.1217 0.4569 C 0 0 0 0 0 0 0.1531 5.9994 -0.6375 C 0 0 0 0 0 0 -1.1084 6.5823 -0.8647 C 0 0 0 0 0 0 -2.1852 6.2912 -0.0082 C 0 0 0 0 0 0 -2.0015 5.4159 1.0775 C 0 0 0 0 0 0 -0.7415 4.8301 1.3061 C 0 0 0 0 0 0 -3.8919 7.0682 -0.3243 Br 0 0 0 0 0 0 -2.3714 3.1422 -1.1408 H 0 0 0 0 0 0 -2.4744 2.0121 -2.4972 H 0 0 0 0 0 0 -2.1350 1.4100 -0.8743 H 0 0 0 0 0 0 -0.7508 3.5499 -3.6419 H 0 0 0 0 0 0 1.6781 3.8467 -4.0618 H 0 0 0 0 0 0 3.3416 2.9111 -2.4870 H 0 0 0 0 0 0 0.1487 1.3215 -0.0583 H 0 0 0 0 0 0 5.1007 5.2827 1.2234 H 0 0 0 0 0 0 9.3698 3.1421 2.3311 H 0 0 0 0 0 0 6.3044 -0.7141 0.7394 H 0 0 0 0 0 0 7.6019 -0.9368 1.9188 H 0 0 0 0 0 0 5.9414 -0.6816 2.4693 H 0 0 0 0 0 0 8.8173 5.4121 1.9675 H 0 0 0 0 0 0 7.5128 5.7362 0.8473 H 0 0 0 0 0 0 7.3405 6.9101 2.8134 H 0 0 0 0 0 0 1.4973 3.6081 1.2605 H 0 0 0 0 0 0 0.9514 6.2226 -1.3295 H 0 0 0 0 0 0 -1.2523 7.2474 -1.7031 H 0 0 0 0 0 0 -2.8315 5.1915 1.7308 H 0 0 0 0 0 0 -0.6220 4.1534 2.1394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 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 40 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 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03854203 > 4.76195 > 9.6207e-05 > 1 $$$$ ZINC03854204 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.4875 9.8726 0.5310 C 0 0 0 0 0 0 4.4271 8.7940 0.6032 C 0 0 0 0 0 0 4.2516 7.8914 -0.4654 C 0 0 0 0 0 0 3.2771 6.8783 -0.3827 C 0 0 0 0 0 0 2.4858 6.7434 0.7810 C 0 0 0 0 0 0 2.6330 7.6784 1.8262 C 0 0 0 0 0 0 3.6056 8.6930 1.7434 C 0 0 0 0 0 0 1.5226 5.7418 0.9049 N 0 0 0 0 0 0 1.7399 4.4826 0.8352 C 0 0 0 0 0 0 3.0349 3.6790 0.8449 C 0 0 0 0 0 0 3.0270 2.3885 0.4494 C 0 0 0 0 0 0 1.8041 1.6966 0.0712 C 0 0 0 0 0 0 1.7518 0.4031 -0.4940 C 0 0 0 0 0 0 0.4831 -0.1027 -0.8444 C 0 0 0 0 0 0 -0.6657 0.5834 -0.6779 N 0 0 0 0 0 0 -0.5973 1.8156 -0.1369 C 0 0 0 0 0 0 0.6139 2.4166 0.2539 C 0 0 0 0 0 0 0.6181 3.6734 0.8156 O 0 0 0 0 0 0 -1.9133 2.5432 0.0372 C 0 0 0 0 0 0 2.9971 -0.4274 -0.7549 C 0 0 0 0 0 0 3.6609 -0.8009 0.4347 O 0 0 0 0 0 0 4.3656 4.2255 1.1106 C 0 0 0 0 0 0 5.3630 3.9494 0.4412 O 0 0 0 0 0 0 4.4180 4.9592 2.2385 N 0 0 0 0 0 0 5.4837 5.7492 2.7485 C 0 0 0 0 0 0 6.5807 6.1842 1.9648 C 0 0 0 0 0 0 7.5702 7.0142 2.5256 C 0 0 0 0 0 0 7.4719 7.4218 3.8678 C 0 0 0 0 0 0 6.3834 6.9983 4.6518 C 0 0 0 0 0 0 5.3916 6.1689 4.0931 C 0 0 0 0 0 0 8.8018 8.5549 4.6188 Br 0 0 0 0 0 0 5.0238 10.8487 0.3873 H 0 0 0 0 0 0 6.0670 9.8979 1.4545 H 0 0 0 0 0 0 6.1779 9.6961 -0.2942 H 0 0 0 0 0 0 4.8640 7.9670 -1.3521 H 0 0 0 0 0 0 3.1543 6.1953 -1.2107 H 0 0 0 0 0 0 2.0073 7.6114 2.7041 H 0 0 0 0 0 0 3.7213 9.3899 2.5606 H 0 0 0 0 0 0 3.9460 1.8205 0.4140 H 0 0 0 0 0 0 0.3839 -1.0844 -1.2840 H 0 0 0 0 0 0 -2.0979 2.7341 1.0941 H 0 0 0 0 0 0 -1.8853 3.4993 -0.4854 H 0 0 0 0 0 0 -2.7464 1.9610 -0.3575 H 0 0 0 0 0 0 2.7351 -1.3303 -1.3088 H 0 0 0 0 0 0 3.6804 0.1398 -1.3887 H 0 0 0 0 0 0 4.4140 -1.3310 0.2150 H 0 0 0 0 0 0 3.5518 5.0222 2.7491 H 0 0 0 0 0 0 6.6725 5.9143 0.9236 H 0 0 0 0 0 0 8.4013 7.3464 1.9217 H 0 0 0 0 0 0 6.3089 7.3165 5.6810 H 0 0 0 0 0 0 4.5582 5.8624 4.7080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 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 40 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 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03854204 > 3.36556 > 9.58573e-05 > 1 $$$$ ZINC03854211 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.7133 11.2457 0.6649 C 0 0 0 0 0 0 5.3041 9.9049 1.1123 C 0 0 0 0 0 0 4.2688 8.7977 1.1059 C 0 0 0 0 0 0 4.0931 7.9962 -0.0404 C 0 0 0 0 0 0 3.1468 6.9536 -0.0372 C 0 0 0 0 0 0 2.3838 6.6876 1.1228 C 0 0 0 0 0 0 2.5264 7.5249 2.2483 C 0 0 0 0 0 0 3.4709 8.5690 2.2449 C 0 0 0 0 0 0 1.4525 5.6501 1.1703 N 0 0 0 0 0 0 1.7045 4.4093 0.9833 C 0 0 0 0 0 0 3.0219 3.6477 0.8941 C 0 0 0 0 0 0 3.0412 2.3970 0.3868 C 0 0 0 0 0 0 1.8299 1.7038 -0.0248 C 0 0 0 0 0 0 1.8012 0.4629 -0.6993 C 0 0 0 0 0 0 0.5396 -0.0490 -1.0659 C 0 0 0 0 0 0 -0.6240 0.5850 -0.8164 N 0 0 0 0 0 0 -0.5781 1.7672 -0.1716 C 0 0 0 0 0 0 0.6243 2.3687 0.2448 C 0 0 0 0 0 0 0.6057 3.5717 0.9137 O 0 0 0 0 0 0 -1.9098 2.4367 0.0927 C 0 0 0 0 0 0 3.0632 -0.3038 -1.0575 C 0 0 0 0 0 0 3.7652 -0.7581 0.0810 O 0 0 0 0 0 0 4.3429 4.2088 1.1774 C 0 0 0 0 0 0 5.3305 4.0227 0.4638 O 0 0 0 0 0 0 4.4034 4.8416 2.3644 N 0 0 0 0 0 0 5.4556 5.6223 2.9153 C 0 0 0 0 0 0 6.5222 6.1530 2.1485 C 0 0 0 0 0 0 7.4960 6.9697 2.7546 C 0 0 0 0 0 0 7.4123 7.2686 4.1261 C 0 0 0 0 0 0 6.3547 6.7486 4.8941 C 0 0 0 0 0 0 5.3788 5.9323 4.2903 C 0 0 0 0 0 0 8.7197 8.3850 4.9388 Br 0 0 0 0 0 0 5.4712 12.0291 0.6754 H 0 0 0 0 0 0 4.3142 11.1802 -0.3477 H 0 0 0 0 0 0 3.9020 11.5568 1.3236 H 0 0 0 0 0 0 5.7239 9.9969 2.1151 H 0 0 0 0 0 0 6.1334 9.6263 0.4608 H 0 0 0 0 0 0 4.6859 8.1746 -0.9257 H 0 0 0 0 0 0 3.0249 6.3484 -0.9238 H 0 0 0 0 0 0 1.9200 7.3588 3.1266 H 0 0 0 0 0 0 3.5840 9.1903 3.1212 H 0 0 0 0 0 0 3.9748 1.8627 0.2816 H 0 0 0 0 0 0 0.4581 -0.9915 -1.5872 H 0 0 0 0 0 0 -2.0749 2.5300 1.1658 H 0 0 0 0 0 0 -1.9213 3.4348 -0.3452 H 0 0 0 0 0 0 -2.7350 1.8658 -0.3337 H 0 0 0 0 0 0 2.8141 -1.1630 -1.6821 H 0 0 0 0 0 0 3.7150 0.3366 -1.6538 H 0 0 0 0 0 0 4.5276 -1.2443 -0.1997 H 0 0 0 0 0 0 3.5490 4.8324 2.8982 H 0 0 0 0 0 0 6.6016 5.9685 1.0879 H 0 0 0 0 0 0 8.3034 7.3756 2.1637 H 0 0 0 0 0 0 6.2913 6.9833 5.9463 H 0 0 0 0 0 0 4.5683 5.5516 4.8943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 42 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 43 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03854211 > 2.15423 > 6.44687e-05 > 1 $$$$ ZINC03856209 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.4327 -1.5150 -3.7390 C 0 0 0 0 0 0 2.9213 -0.4012 -2.8116 C 0 0 0 0 0 0 1.8046 0.1022 -2.0933 O 0 0 0 0 0 0 2.0182 1.1175 -1.1822 C 0 0 0 0 0 0 3.2773 1.7128 -0.9206 C 0 0 0 0 0 0 3.4058 2.7454 0.0326 C 0 0 0 0 0 0 2.2571 3.1913 0.7214 C 0 0 0 0 0 0 1.0010 2.6097 0.4726 C 0 0 0 0 0 0 0.8879 1.5755 -0.4783 C 0 0 0 0 0 0 -0.3118 0.9895 -0.7504 O 0 0 0 0 0 0 -0.6741 3.3023 1.5203 I 0 0 0 0 0 0 4.7384 3.3293 0.2652 C 0 0 0 0 0 0 5.3383 3.6680 1.4297 C 0 0 0 0 0 0 6.6308 4.3124 1.5083 C 0 0 0 0 0 0 7.3699 4.6736 0.5960 O 0 0 0 0 0 0 6.8862 4.4626 2.8002 N 0 0 0 0 0 0 5.8588 3.9650 3.5937 N 0 0 0 0 0 0 4.8988 3.4499 2.8023 C 0 0 0 0 0 0 3.8788 2.8851 3.1940 O 0 0 0 0 0 0 5.9314 4.0138 5.0167 C 0 0 0 0 0 0 4.7668 4.1382 5.8101 C 0 0 0 0 0 0 4.8611 4.2102 7.2131 C 0 0 0 0 0 0 6.1207 4.1643 7.8422 C 0 0 0 0 0 0 7.2859 4.0423 7.0601 C 0 0 0 0 0 0 7.1926 3.9707 5.6567 C 0 0 0 0 0 0 6.2193 4.2355 9.3521 C 0 0 0 0 0 0 3.2584 -1.9343 -4.3140 H 0 0 0 0 0 0 1.9757 -2.3248 -3.1699 H 0 0 0 0 0 0 1.6905 -1.1394 -4.4436 H 0 0 0 0 0 0 3.3837 0.3913 -3.4022 H 0 0 0 0 0 0 3.6698 -0.7984 -2.1240 H 0 0 0 0 0 0 4.1652 1.3860 -1.4393 H 0 0 0 0 0 0 2.3255 3.9873 1.4473 H 0 0 0 0 0 0 -0.1723 0.3186 -1.4041 H 0 0 0 0 0 0 5.2719 3.5815 -0.6412 H 0 0 0 0 0 0 7.6524 4.9104 3.2758 H 0 0 0 0 0 0 3.7880 4.1822 5.3541 H 0 0 0 0 0 0 3.9593 4.2997 7.8019 H 0 0 0 0 0 0 8.2561 3.9980 7.5341 H 0 0 0 0 0 0 8.1021 3.8631 5.0850 H 0 0 0 0 0 0 5.4102 4.8375 9.7671 H 0 0 0 0 0 0 6.1568 3.2349 9.7805 H 0 0 0 0 0 0 7.1637 4.6838 9.6620 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 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 36 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 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03856209 > 11.7052 > 0.000114709 > 1 $$$$ ZINC03856210 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.8775 4.7737 2.1620 C 0 0 0 0 0 0 2.8959 3.7471 1.5947 C 0 0 0 0 0 0 1.9894 4.4250 0.7391 O 0 0 0 0 0 0 0.9983 3.6967 0.1124 C 0 0 0 0 0 0 0.8333 2.2961 0.2596 C 0 0 0 0 0 0 -0.2029 1.6084 -0.4067 C 0 0 0 0 0 0 -1.0797 2.3335 -1.2406 C 0 0 0 0 0 0 -0.9315 3.7226 -1.3955 C 0 0 0 0 0 0 0.1029 4.4022 -0.7214 C 0 0 0 0 0 0 0.2370 5.7523 -0.8816 O 0 0 0 0 0 0 -2.2544 4.7663 -2.6381 I 0 0 0 0 0 0 -0.3247 0.1534 -0.2057 C 0 0 0 0 0 0 -1.4325 -0.6053 -0.0376 C 0 0 0 0 0 0 -2.8194 -0.2003 0.1090 C 0 0 0 0 0 0 -3.3200 0.9202 0.1292 O 0 0 0 0 0 0 -3.5071 -1.3250 0.2563 N 0 0 0 0 0 0 -2.6838 -2.4451 0.2632 N 0 0 0 0 0 0 -1.4094 -2.0519 0.0859 C 0 0 0 0 0 0 -0.4214 -2.7846 0.0290 O 0 0 0 0 0 0 -3.2173 -3.7577 0.4199 C 0 0 0 0 0 0 -2.4753 -4.7859 1.0474 C 0 0 0 0 0 0 -3.0302 -6.0692 1.2137 C 0 0 0 0 0 0 -4.3357 -6.3415 0.7598 C 0 0 0 0 0 0 -5.0824 -5.3233 0.1352 C 0 0 0 0 0 0 -4.5286 -4.0392 -0.0309 C 0 0 0 0 0 0 -4.9288 -7.7244 0.9343 C 0 0 0 0 0 0 4.4306 5.2657 1.3617 H 0 0 0 0 0 0 3.3510 5.5439 2.7260 H 0 0 0 0 0 0 4.5982 4.3007 2.8288 H 0 0 0 0 0 0 2.3593 3.2626 2.4118 H 0 0 0 0 0 0 3.4439 2.9831 1.0411 H 0 0 0 0 0 0 1.4950 1.7246 0.8915 H 0 0 0 0 0 0 -1.8729 1.8319 -1.7738 H 0 0 0 0 0 0 -0.4338 6.1074 -1.4439 H 0 0 0 0 0 0 0.6156 -0.3776 -0.2683 H 0 0 0 0 0 0 -4.4798 -1.4755 0.4686 H 0 0 0 0 0 0 -1.4746 -4.6037 1.4120 H 0 0 0 0 0 0 -2.4460 -6.8427 1.6915 H 0 0 0 0 0 0 -6.0819 -5.5245 -0.2234 H 0 0 0 0 0 0 -5.1197 -3.2833 -0.5258 H 0 0 0 0 0 0 -4.6862 -8.3488 0.0741 H 0 0 0 0 0 0 -4.5359 -8.2065 1.8300 H 0 0 0 0 0 0 -6.0140 -7.6756 1.0285 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 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 36 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 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03856210 > 14.7069 > 8.98829e-05 > 1 $$$$ ZINC03856436 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.2420 6.8249 1.1045 C 0 0 0 0 0 0 4.8079 5.6990 0.2296 C 0 0 0 0 0 0 4.5303 4.3756 0.7916 N 0 0 0 0 0 0 5.6237 3.8786 1.6297 C 0 0 0 0 0 0 6.5993 2.9976 0.8387 C 0 0 0 0 0 0 3.3788 3.6799 0.5612 C 0 0 0 0 0 0 2.2897 4.2728 -0.1254 C 0 0 0 0 0 0 1.1016 3.5569 -0.3644 C 0 0 0 0 0 0 0.9815 2.2290 0.0806 C 0 0 0 0 0 0 -0.2225 1.4422 -0.1422 C 0 0 0 0 0 0 -0.3208 0.1673 0.2875 C 0 0 0 0 0 0 0.8313 -0.4564 1.0085 C 0 0 0 0 0 0 1.0194 -1.6445 1.4902 N 0 0 0 0 0 0 0.0941 -2.6311 1.4975 N 0 0 0 0 0 0 0.3502 -3.9039 1.8236 C 0 0 0 0 0 0 1.4803 -4.3346 2.0512 O 0 0 0 0 0 0 -0.8341 -4.8301 1.8008 C 0 0 0 0 0 0 -2.1219 -4.3867 2.1868 C 0 0 0 0 0 0 -3.2160 -5.2749 2.1700 C 0 0 0 0 0 0 -3.0324 -6.6145 1.7799 C 0 0 0 0 0 0 -1.7525 -7.0691 1.4122 C 0 0 0 0 0 0 -0.6578 -6.1817 1.4277 C 0 0 0 0 0 0 -4.5118 -7.8099 1.7553 Br 0 0 0 0 0 0 1.9708 0.3100 1.2175 O 0 0 0 0 0 0 2.0453 1.6124 0.7652 C 0 0 0 0 0 0 3.2295 2.3394 0.9995 C 0 0 0 0 0 0 -1.5349 -0.6172 0.0608 C 0 0 0 0 0 0 -2.1261 -1.3238 0.8693 O 0 0 0 0 0 0 -2.0354 -0.4688 -1.1618 N 0 0 0 0 0 0 3.1611 6.7458 1.2173 H 0 0 0 0 0 0 4.6805 6.8050 2.1024 H 0 0 0 0 0 0 4.4593 7.7997 0.6679 H 0 0 0 0 0 0 5.8854 5.8359 0.1230 H 0 0 0 0 0 0 4.4184 5.7695 -0.7864 H 0 0 0 0 0 0 6.1701 4.7191 2.0611 H 0 0 0 0 0 0 5.2277 3.3364 2.4890 H 0 0 0 0 0 0 6.1034 2.1257 0.4126 H 0 0 0 0 0 0 7.0548 3.5529 0.0187 H 0 0 0 0 0 0 7.4033 2.6390 1.4816 H 0 0 0 0 0 0 2.3366 5.2912 -0.4765 H 0 0 0 0 0 0 0.2870 4.0356 -0.8871 H 0 0 0 0 0 0 -1.0447 1.9295 -0.6463 H 0 0 0 0 0 0 -0.8589 -2.3419 1.2750 H 0 0 0 0 0 0 -2.2834 -3.3669 2.5060 H 0 0 0 0 0 0 -4.1976 -4.9311 2.4613 H 0 0 0 0 0 0 -1.6111 -8.0997 1.1217 H 0 0 0 0 0 0 0.3251 -6.5385 1.1516 H 0 0 0 0 0 0 4.0242 1.8305 1.5209 H 0 0 0 0 0 0 -1.5590 0.1002 -1.8427 H 0 0 0 0 0 0 -2.8891 -0.9549 -1.3902 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 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 26 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 25 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 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 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03856436 > 1.76649 > 5.14395e-05 > 1 $$$$ ZINC03857360 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.1807 6.9399 0.9430 C 0 0 0 0 0 0 2.2623 7.8907 1.8894 C 0 0 0 0 0 0 1.2516 9.0521 1.9799 C 0 0 2 0 0 0 0.9721 9.2918 0.9531 H 0 0 0 0 0 0 1.9043 10.3519 2.5541 C 0 0 2 0 0 0 2.5767 10.7200 1.7785 H 0 0 0 0 0 0 2.7899 10.0139 3.6579 N 0 0 0 0 0 0 3.4777 8.8817 3.7774 C 0 0 0 0 0 0 4.3317 8.8715 4.7865 N 0 0 0 0 0 0 4.1140 10.1333 5.2695 C 0 0 0 0 0 0 3.2314 10.8787 4.6031 N 0 0 0 0 0 0 4.7855 10.6518 6.4938 C 0 0 0 0 0 0 3.9895 10.3211 7.7633 C 0 0 0 0 0 0 4.6609 10.8570 9.0320 C 0 0 0 0 0 0 3.8830 10.4997 10.1537 O 0 0 0 0 0 0 3.2884 7.8818 2.8338 N 0 0 0 0 0 0 0.9202 11.4987 2.8312 C 0 0 0 0 0 0 0.6725 12.4600 1.8259 C 0 0 0 0 0 0 -0.2480 13.5032 2.0474 C 0 0 0 0 0 0 -0.9309 13.5916 3.2756 C 0 0 0 0 0 0 -0.6919 12.6390 4.2832 C 0 0 0 0 0 0 0.2292 11.5990 4.0622 C 0 0 0 0 0 0 -1.6219 12.7536 5.9381 Br 0 0 0 0 0 0 -0.0502 8.6660 2.7121 C 0 0 0 0 0 0 0.0059 8.2522 3.8677 O 0 0 0 0 0 0 -1.1974 8.8168 2.0275 N 0 0 0 0 0 0 -2.5281 8.6065 2.4831 C 0 0 0 0 0 0 -2.8747 7.7799 3.5772 C 0 0 0 0 0 0 -4.2317 7.6477 3.9178 C 0 0 0 0 0 0 -5.1902 8.3389 3.1597 C 0 0 0 0 0 0 -4.8732 9.1182 2.1088 N 0 0 0 0 0 0 -3.5731 9.2453 1.7886 C 0 0 0 0 0 0 2.8975 6.1330 0.8857 H 0 0 0 0 0 0 1.3882 6.9443 0.2081 H 0 0 0 0 0 0 4.9113 11.7309 6.3986 H 0 0 0 0 0 0 5.7860 10.2228 6.5542 H 0 0 0 0 0 0 3.8683 9.2394 7.8395 H 0 0 0 0 0 0 2.9841 10.7367 7.6768 H 0 0 0 0 0 0 4.7549 11.9432 8.9880 H 0 0 0 0 0 0 5.6643 10.4428 9.1421 H 0 0 0 0 0 0 4.2834 10.8483 10.9367 H 0 0 0 0 0 0 3.8949 7.0812 2.9261 H 0 0 0 0 0 0 1.1895 12.4046 0.8785 H 0 0 0 0 0 0 -0.4308 14.2380 1.2768 H 0 0 0 0 0 0 -1.6383 14.3888 3.4502 H 0 0 0 0 0 0 0.3992 10.8705 4.8431 H 0 0 0 0 0 0 -1.1105 9.2318 1.1135 H 0 0 0 0 0 0 -2.1396 7.2365 4.1505 H 0 0 0 0 0 0 -4.5316 7.0277 4.7492 H 0 0 0 0 0 0 -6.2405 8.2574 3.3982 H 0 0 0 0 0 0 -3.3590 9.8816 0.9421 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 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 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857360 > 3_S_24_2_5_4 > 5_S_7_17_3_6 > -19.7434 > 8.58861e-05 > 1 > 3_S_24_2_5_4 > 5_S_7_17_3_6 $$$$ ZINC03857361 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5090 7.1889 2.9480 C 0 0 0 0 0 0 1.6850 7.5219 2.3889 C 0 0 0 0 0 0 2.2443 6.7930 1.1504 C 0 0 1 0 0 0 1.3799 6.5200 0.5435 H 0 0 0 0 0 0 3.1060 7.7402 0.2531 C 0 0 1 0 0 0 2.4050 8.4327 -0.2141 H 0 0 0 0 0 0 3.9387 8.5922 1.0886 N 0 0 0 0 0 0 3.6256 9.0222 2.3079 C 0 0 0 0 0 0 4.4718 9.9095 2.8026 N 0 0 0 0 0 0 5.3327 10.0044 1.7433 C 0 0 0 0 0 0 5.0369 9.2681 0.6715 N 0 0 0 0 0 0 6.5609 10.8464 1.7788 C 0 0 0 0 0 0 7.7701 10.0670 2.3125 C 0 0 0 0 0 0 9.0442 10.9170 2.3523 C 0 0 0 0 0 0 10.1071 10.1341 2.8509 O 0 0 0 0 0 0 2.4547 8.5674 2.8976 N 0 0 0 0 0 0 3.8350 7.0417 -0.9050 C 0 0 0 0 0 0 5.1156 6.4643 -0.7361 C 0 0 0 0 0 0 5.7486 5.8018 -1.8053 C 0 0 0 0 0 0 5.1066 5.7095 -3.0547 C 0 0 0 0 0 0 3.8331 6.2807 -3.2323 C 0 0 0 0 0 0 3.2006 6.9426 -2.1630 C 0 0 0 0 0 0 2.9558 6.1489 -4.9145 Br 0 0 0 0 0 0 2.9683 5.4765 1.5010 C 0 0 0 0 0 0 3.9372 5.4997 2.2571 O 0 0 0 0 0 0 2.4883 4.3529 0.9402 N 0 0 0 0 0 0 2.9960 3.0305 1.0609 C 0 0 0 0 0 0 3.7573 2.5726 2.1609 C 0 0 0 0 0 0 4.1878 1.2349 2.1717 C 0 0 0 0 0 0 3.8439 0.4052 1.0923 C 0 0 0 0 0 0 3.1103 0.8274 0.0457 N 0 0 0 0 0 0 2.7023 2.1092 0.0373 C 0 0 0 0 0 0 -0.0917 6.3807 2.5552 H 0 0 0 0 0 0 0.1237 7.7101 3.8129 H 0 0 0 0 0 0 6.7649 11.2172 0.7738 H 0 0 0 0 0 0 6.3702 11.7196 2.4032 H 0 0 0 0 0 0 7.5448 9.6945 3.3130 H 0 0 0 0 0 0 7.9349 9.1876 1.6878 H 0 0 0 0 0 0 9.2982 11.2776 1.3542 H 0 0 0 0 0 0 8.9059 11.7892 2.9932 H 0 0 0 0 0 0 10.8956 10.6564 2.8755 H 0 0 0 0 0 0 2.2243 8.9917 3.7832 H 0 0 0 0 0 0 5.6149 6.5248 0.2222 H 0 0 0 0 0 0 6.7262 5.3641 -1.6638 H 0 0 0 0 0 0 5.5885 5.2013 -3.8769 H 0 0 0 0 0 0 2.2225 7.3730 -2.3192 H 0 0 0 0 0 0 1.7446 4.4770 0.2716 H 0 0 0 0 0 0 4.0050 3.2084 2.9971 H 0 0 0 0 0 0 4.7722 0.8519 2.9947 H 0 0 0 0 0 0 4.1602 -0.6273 1.0723 H 0 0 0 0 0 0 2.1173 2.4104 -0.8196 H 0 0 0 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 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 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 M END > ZINC03857361 > 3_R_24_2_5_4 > 5_R_7_17_3_6 > -19.9059 > 6.98496e-05 > 1 > 3_R_24_2_5_4 > 5_R_7_17_3_6 $$$$ ZINC03857918 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -2.3117 -2.9089 -5.7872 C 0 0 0 0 0 0 -1.7153 -3.0043 -4.4542 N 0 0 0 0 0 0 -1.9941 -1.9995 -3.4894 C 0 0 0 0 0 0 -1.4317 -2.1031 -2.2613 C 0 0 0 0 0 0 -0.5589 -3.2166 -1.8929 C 0 0 0 0 0 0 -0.0653 -3.3464 -0.7752 O 0 0 0 0 0 0 -0.3608 -4.0961 -2.8923 N 0 0 0 0 0 0 0.2381 -4.8790 -2.6932 H 0 0 0 0 0 0 -0.8859 -4.0496 -4.1448 C 0 0 0 0 0 0 -0.6081 -4.9358 -4.9504 O 0 0 0 0 0 0 -1.8407 -0.9998 -1.5158 N 0 0 0 0 0 0 -2.6426 -0.3163 -2.3685 C 0 0 0 0 0 0 -2.7828 -0.8586 -3.5772 N 0 0 0 0 0 0 -3.2537 0.8682 -1.9917 N 0 0 0 0 0 0 -4.0915 1.7748 -2.7524 C 0 0 0 0 0 0 -4.4924 3.0063 -1.9315 C 0 0 0 0 0 0 -5.3608 3.9824 -2.7382 C 0 0 0 0 0 0 -5.7437 5.1321 -1.9435 N 0 0 0 0 0 0 -6.7516 5.1898 -0.9887 C 0 0 0 0 0 0 -6.7525 6.4739 -0.4930 C 0 0 0 0 0 0 -5.7590 7.2158 -1.1257 N 0 0 0 0 0 0 -5.2043 6.3592 -1.9726 C 0 0 0 0 0 0 -1.4685 -0.6590 -0.1472 C 0 0 0 0 0 0 -0.1232 0.0489 -0.0975 C 0 0 0 0 0 0 0.9753 -0.5596 0.5471 C 0 0 0 0 0 0 2.2226 0.0934 0.5933 C 0 0 0 0 0 0 2.3781 1.3597 -0.0033 C 0 0 0 0 0 0 1.2864 1.9711 -0.6474 C 0 0 0 0 0 0 0.0401 1.3188 -0.6940 C 0 0 0 0 0 0 1.4903 3.6800 -1.4565 Br 0 0 0 0 0 0 -1.5332 -2.8084 -6.5444 H 0 0 0 0 0 0 -2.8898 -3.8060 -6.0126 H 0 0 0 0 0 0 -2.9803 -2.0534 -5.8838 H 0 0 0 0 0 0 -3.0715 1.1665 -1.0469 H 0 0 0 0 0 0 -3.5497 2.0750 -3.6509 H 0 0 0 0 0 0 -4.9774 1.2328 -3.0875 H 0 0 0 0 0 0 -5.0366 2.6921 -1.0396 H 0 0 0 0 0 0 -3.5976 3.5266 -1.5857 H 0 0 0 0 0 0 -4.8254 4.3293 -3.6234 H 0 0 0 0 0 0 -6.2681 3.4895 -3.0900 H 0 0 0 0 0 0 -7.3719 4.3405 -0.7435 H 0 0 0 0 0 0 -7.3852 6.9176 0.2628 H 0 0 0 0 0 0 -4.3861 6.6307 -2.6244 H 0 0 0 0 0 0 -1.4542 -1.5659 0.4576 H 0 0 0 0 0 0 -2.2323 -0.0203 0.2957 H 0 0 0 0 0 0 0.8697 -1.5355 1.0016 H 0 0 0 0 0 0 3.0613 -0.3788 1.0845 H 0 0 0 0 0 0 3.3332 1.8630 0.0294 H 0 0 0 0 0 0 -0.7814 1.8024 -1.2002 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 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 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 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 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 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 M END > ZINC03857918 > -38.385 > 9.60829e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2925 -3.1889 -5.8003 C 0 0 0 0 0 0 -1.6282 -3.2138 -4.4924 N 0 0 0 0 0 0 -1.9904 -2.2971 -3.4699 C 0 0 0 0 0 0 -1.3888 -2.3264 -2.2616 C 0 0 0 0 0 0 -0.3064 -3.3232 -2.0017 C 0 0 0 0 0 0 0.2928 -3.3748 -0.9348 O 0 0 0 0 0 0 -0.0518 -4.1387 -3.0403 N 0 0 0 0 0 0 0.6696 -4.8312 -2.9027 H 0 0 0 0 0 0 -0.6471 -4.1391 -4.2574 C 0 0 0 0 0 0 -0.3010 -4.9470 -5.1076 O 0 0 0 0 0 0 -1.9339 -1.3373 -1.4790 N 0 0 0 0 0 0 -2.8616 -0.7056 -2.2310 C 0 0 0 0 0 0 -3.6026 0.3305 -1.8245 N 0 0 0 0 0 0 -4.1964 1.3693 -2.6563 C 0 0 0 0 0 0 -4.3077 2.6910 -1.8721 C 0 0 0 0 0 0 -4.8556 3.8676 -2.6998 C 0 0 0 0 0 0 -4.9632 5.1001 -1.9024 N 0 0 0 0 0 0 -6.0923 5.6083 -1.3066 C 0 0 0 0 0 0 -5.7166 6.7646 -0.6688 C 0 0 0 0 0 0 -3.9176 5.9055 -1.6545 C 0 0 0 0 0 0 -1.5805 -0.9531 -0.0958 C 0 0 0 0 0 0 -0.6822 0.2716 -0.1007 C 0 0 0 0 0 0 0.7079 0.1359 -0.3008 C 0 0 0 0 0 0 1.5299 1.2798 -0.3509 C 0 0 0 0 0 0 0.9657 2.5641 -0.2151 C 0 0 0 0 0 0 -0.4195 2.7023 -0.0084 C 0 0 0 0 0 0 -1.2349 1.5585 0.0706 C 0 0 0 0 0 0 -1.2151 4.4274 0.1187 Br 0 0 0 0 0 0 -1.5669 -3.0002 -6.5946 H 0 0 0 0 0 0 -2.7608 -4.1532 -6.0104 H 0 0 0 0 0 0 -3.0673 -2.4273 -5.8757 H 0 0 0 0 0 0 -3.5809 0.5664 -0.8403 H 0 0 0 0 0 0 -3.5863 1.5213 -3.5487 H 0 0 0 0 0 0 -5.1842 1.0452 -2.9903 H 0 0 0 0 0 0 -4.9444 2.5425 -0.9977 H 0 0 0 0 0 0 -3.3229 2.9658 -1.4937 H 0 0 0 0 0 0 -4.2143 4.0725 -3.5590 H 0 0 0 0 0 0 -5.8463 3.6324 -3.0928 H 0 0 0 0 0 0 -7.0631 5.1299 -1.3737 H 0 0 0 0 0 0 -6.2939 7.4715 -0.0825 H 0 0 0 0 0 0 -2.9007 5.7656 -1.9872 H 0 0 0 0 0 0 -1.0882 -1.7840 0.4098 H 0 0 0 0 0 0 -2.4977 -0.7613 0.4636 H 0 0 0 0 0 0 1.1553 -0.8432 -0.4070 H 0 0 0 0 0 0 2.5966 1.1737 -0.4949 H 0 0 0 0 0 0 1.5975 3.4398 -0.2645 H 0 0 0 0 0 0 -2.2898 1.6834 0.2538 H 0 0 0 0 0 0 -2.9071 -1.2784 -3.4489 N 0 3 0 0 0 0 -3.5314 -1.0090 -4.1971 H 0 0 0 0 0 0 -4.3733 6.9149 -0.9002 N 0 3 0 0 0 0 -3.8048 7.6810 -0.5483 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 48 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 21 1 0 0 0 12 13 1 0 0 0 12 48 2 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 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 50 1 0 0 0 20 41 1 0 0 0 20 50 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 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 28 1 0 0 0 27 47 1 0 0 0 48 49 1 0 0 0 50 51 1 0 0 0 M CHG 2 48 1 50 1 M END > ZINC03857918 > 50.2804 > 6.92632e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.4491 -1.8668 -5.9061 C 0 0 0 0 0 0 -1.6451 -2.0847 -4.7027 N 0 0 0 0 0 0 -2.1400 -1.6532 -3.4435 C 0 0 0 0 0 0 -1.3833 -1.8658 -2.3404 C 0 0 0 0 0 0 -0.0773 -2.5217 -2.4017 C 0 0 0 0 0 0 0.6207 -2.7210 -1.4111 O 0 0 0 0 0 0 0.2847 -2.8792 -3.6477 N 0 0 0 0 0 0 1.1767 -3.3347 -3.7469 H 0 0 0 0 0 0 -0.4211 -2.6943 -4.7942 C 0 0 0 0 0 0 0.0533 -3.0637 -5.8655 O 0 0 0 0 0 0 -2.0597 -1.3186 -1.2529 N 0 0 0 0 0 0 -3.2090 -0.8459 -1.7958 C 0 0 0 0 0 0 -3.3090 -0.9731 -3.1180 N 0 0 0 0 0 0 -4.1656 -0.2019 -1.0251 N 0 0 0 0 0 0 -5.1997 0.7362 -1.4182 C 0 0 0 0 0 0 -4.5929 2.1381 -1.5726 C 0 0 0 0 0 0 -5.5315 3.1752 -2.1993 C 0 0 0 0 0 0 -4.8549 4.4721 -2.3161 N 0 0 0 0 0 0 -5.0196 5.5751 -1.5158 C 0 0 0 0 0 0 -4.1468 6.5287 -1.9771 C 0 0 0 0 0 0 -3.9234 4.7184 -3.2493 C 0 0 0 0 0 0 -1.5846 -1.1992 0.1225 C 0 0 0 0 0 0 -0.7108 0.0411 0.2656 C 0 0 0 0 0 0 0.6525 -0.0703 0.6117 C 0 0 0 0 0 0 1.4582 1.0843 0.6956 C 0 0 0 0 0 0 0.9106 2.3547 0.4223 C 0 0 0 0 0 0 -0.4481 2.4699 0.0734 C 0 0 0 0 0 0 -1.2520 1.3193 0.0136 C 0 0 0 0 0 0 -1.2142 4.1619 -0.3532 Br 0 0 0 0 0 0 -1.9429 -1.1750 -6.5801 H 0 0 0 0 0 0 -2.6010 -2.8064 -6.4396 H 0 0 0 0 0 0 -3.4337 -1.4571 -5.6811 H 0 0 0 0 0 0 -4.0742 -0.3365 -0.0285 H 0 0 0 0 0 0 -5.6305 0.3986 -2.3629 H 0 0 0 0 0 0 -6.0030 0.7335 -0.6802 H 0 0 0 0 0 0 -4.2671 2.4975 -0.5955 H 0 0 0 0 0 0 -3.6952 2.0614 -2.1890 H 0 0 0 0 0 0 -5.8534 2.8613 -3.1941 H 0 0 0 0 0 0 -6.4296 3.3040 -1.5933 H 0 0 0 0 0 0 -5.7188 5.5997 -0.6879 H 0 0 0 0 0 0 -3.9484 7.5355 -1.6276 H 0 0 0 0 0 0 -3.5780 4.0294 -4.0046 H 0 0 0 0 0 0 -1.0409 -2.1013 0.4038 H 0 0 0 0 0 0 -2.4326 -1.1336 0.8036 H 0 0 0 0 0 0 1.0912 -1.0418 0.7986 H 0 0 0 0 0 0 2.5028 0.9919 0.9579 H 0 0 0 0 0 0 1.5343 3.2353 0.4737 H 0 0 0 0 0 0 -2.2868 1.4264 -0.2542 H 0 0 0 0 0 0 -3.4877 5.9683 -3.0416 N 0 3 0 0 0 0 -2.7605 6.4264 -3.5828 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 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 22 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 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 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 49 1 0 0 0 21 42 1 0 0 0 21 49 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857918 > -10.6475 > 7.89245e-05 > 1 $$$$ ZINC03857918 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3352 -2.7930 -5.7734 C 0 0 0 0 0 0 -1.7275 -2.9177 -4.4442 N 0 0 0 0 0 0 -1.9948 -1.9633 -3.4271 C 0 0 0 0 0 0 -1.4358 -2.0733 -2.2040 C 0 0 0 0 0 0 -0.5289 -3.2215 -1.9063 C 0 0 0 0 0 0 -0.0212 -3.3921 -0.8043 O 0 0 0 0 0 0 -0.3384 -4.0505 -2.9484 N 0 0 0 0 0 0 0.2753 -4.8349 -2.7894 H 0 0 0 0 0 0 -0.8797 -3.9609 -4.1874 C 0 0 0 0 0 0 -0.6078 -4.8000 -5.0354 O 0 0 0 0 0 0 -1.8455 -1.0097 -1.4403 N 0 0 0 0 0 0 -2.6703 -0.2653 -2.2077 C 0 0 0 0 0 0 -3.2780 0.8623 -1.8328 N 0 0 0 0 0 0 -4.0876 1.7342 -2.6714 C 0 0 0 0 0 0 -4.5270 2.9875 -1.9035 C 0 0 0 0 0 0 -5.3674 3.9454 -2.7620 C 0 0 0 0 0 0 -5.7641 5.1161 -2.0065 N 0 0 0 0 0 0 -6.8130 5.2108 -1.0993 C 0 0 0 0 0 0 -6.8085 6.5028 -0.6240 C 0 0 0 0 0 0 -5.7704 7.2110 -1.2219 N 0 0 0 0 0 0 -5.1988 6.3320 -2.0313 C 0 0 0 0 0 0 -1.4452 -0.6760 -0.0606 C 0 0 0 0 0 0 -0.0929 0.0142 -0.0541 C 0 0 0 0 0 0 1.0254 -0.6145 0.5341 C 0 0 0 0 0 0 2.2823 0.0224 0.5268 C 0 0 0 0 0 0 2.4284 1.2899 -0.0701 C 0 0 0 0 0 0 1.3155 1.9215 -0.6552 C 0 0 0 0 0 0 0.0589 1.2884 -0.6430 C 0 0 0 0 0 0 1.4996 3.6235 -1.4809 Br 0 0 0 0 0 0 -1.5636 -2.6605 -6.5347 H 0 0 0 0 0 0 -2.8926 -3.6973 -6.0273 H 0 0 0 0 0 0 -3.0245 -1.9534 -5.8536 H 0 0 0 0 0 0 -3.1541 1.2079 -0.8871 H 0 0 0 0 0 0 -3.5140 2.0291 -3.5522 H 0 0 0 0 0 0 -4.9677 1.1914 -3.0212 H 0 0 0 0 0 0 -5.1052 2.6995 -1.0235 H 0 0 0 0 0 0 -3.6500 3.5231 -1.5346 H 0 0 0 0 0 0 -4.8065 4.2712 -3.6394 H 0 0 0 0 0 0 -6.2692 3.4513 -3.1259 H 0 0 0 0 0 0 -7.4664 4.3833 -0.8661 H 0 0 0 0 0 0 -7.4647 6.9736 0.0947 H 0 0 0 0 0 0 -4.3470 6.5790 -2.6489 H 0 0 0 0 0 0 -1.4206 -1.5931 0.5303 H 0 0 0 0 0 0 -2.1958 -0.0336 0.4016 H 0 0 0 0 0 0 0.9302 -1.5883 0.9958 H 0 0 0 0 0 0 3.1365 -0.4597 0.9814 H 0 0 0 0 0 0 3.3914 1.7804 -0.0773 H 0 0 0 0 0 0 -0.7797 1.7969 -1.0928 H 0 0 0 0 0 0 -2.7687 -0.8332 -3.4244 N 0 3 0 0 0 0 -3.3179 -0.4666 -4.1897 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 49 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 49 2 0 0 0 13 14 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 16 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 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC03857918 > -15.1532 > 6.31515e-05 > 1 $$$$ ZINC03858370 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6260 -1.3074 -0.2590 C 0 0 0 0 0 0 -2.5082 -0.2784 -0.3574 C 0 0 0 0 0 0 -2.7708 0.8579 -0.7400 O 0 0 0 0 0 0 -1.2807 -0.7131 -0.0248 N 0 0 0 0 0 0 -0.0503 0.0022 -0.0077 C 0 0 0 0 0 0 1.1377 -0.7566 -0.0476 C 0 0 0 0 0 0 2.3904 -0.1176 -0.0125 C 0 0 0 0 0 0 2.4690 1.2851 0.0709 C 0 0 0 0 0 0 1.2901 2.0640 0.1232 C 0 0 0 0 0 0 0.0380 1.4133 0.0896 C 0 0 0 0 0 0 1.3011 3.4107 0.2177 N 0 0 0 0 0 0 2.3846 4.2833 0.2145 C 0 0 0 0 0 0 2.3383 5.6168 0.4307 C 0 0 0 0 0 0 3.4378 6.5482 0.4191 C 0 0 0 0 0 0 4.7244 6.2829 0.1367 C 0 0 0 0 0 0 2.9212 7.7760 0.7225 N 0 0 0 0 0 0 3.2744 8.5903 0.2415 H 0 0 0 0 0 0 1.5416 7.6722 0.8753 N 0 0 0 0 0 0 1.1320 6.3885 0.7205 C 0 0 0 0 0 0 -0.0260 5.9732 0.8115 O 0 0 0 0 0 0 0.7590 8.8229 1.1855 C 0 0 0 0 0 0 -0.5735 8.9572 0.7273 C 0 0 0 0 0 0 -1.3196 10.1137 1.0274 C 0 0 0 0 0 0 -0.7418 11.1498 1.7838 C 0 0 0 0 0 0 0.5839 11.0297 2.2396 C 0 0 0 0 0 0 1.3317 9.8741 1.9399 C 0 0 0 0 0 0 -1.8497 12.8656 2.2288 I 0 0 0 0 0 0 -3.6993 -1.6995 0.7552 H 0 0 0 0 0 0 -4.5829 -0.8517 -0.5157 H 0 0 0 0 0 0 -3.4486 -2.1333 -0.9476 H 0 0 0 0 0 0 -1.2173 -1.6933 0.1961 H 0 0 0 0 0 0 1.1009 -1.8344 -0.1120 H 0 0 0 0 0 0 3.2967 -0.7039 -0.0473 H 0 0 0 0 0 0 3.4467 1.7382 0.1044 H 0 0 0 0 0 0 -0.8566 2.0152 0.1464 H 0 0 0 0 0 0 0.3934 3.8510 0.3472 H 0 0 0 0 0 0 3.3303 3.8168 -0.0031 H 0 0 0 0 0 0 5.0562 5.2842 -0.1069 H 0 0 0 0 0 0 5.4746 7.0600 0.1485 H 0 0 0 0 0 0 -1.0366 8.1777 0.1395 H 0 0 0 0 0 0 -2.3370 10.2050 0.6765 H 0 0 0 0 0 0 1.0250 11.8242 2.8235 H 0 0 0 0 0 0 2.3432 9.7950 2.3103 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 2 0 0 0 2 4 1 0 0 0 4 5 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 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 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 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 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 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 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03858370 > 55.1339 > 8.66193e-05 > 1 $$$$ ZINC03859634 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.7324 -3.9519 -0.3868 C 0 0 0 0 0 0 1.2773 -3.8644 -0.2322 N 0 0 0 0 0 0 0.6675 -2.5902 -0.1695 C 0 0 0 0 0 0 -0.6754 -2.5141 -0.0319 C 0 0 0 0 0 0 -1.5220 -3.7082 0.0345 C 0 0 0 0 0 0 -2.7493 -3.6192 0.0984 O 0 0 0 0 0 0 -0.8402 -4.8910 0.0011 N 0 0 0 0 0 0 0.5273 -5.0056 -0.1299 C 0 0 0 0 0 0 1.0727 -6.1133 -0.1610 O 0 0 0 0 0 0 -1.6062 -6.1503 0.0915 C 0 0 0 0 0 0 -1.0110 -1.1575 0.0296 N 0 0 0 0 0 0 0.1824 -0.5276 -0.0963 C 0 0 0 0 0 0 1.2386 -1.3258 -0.2242 N 0 0 0 0 0 0 0.2778 0.8503 -0.0695 N 0 0 0 0 0 0 1.4283 1.7301 -0.1065 C 0 0 0 0 0 0 1.0096 3.1687 0.2329 C 0 0 2 0 0 0 0.2941 3.5189 -0.5137 H 0 0 0 0 0 0 2.1944 4.1196 0.2563 C 0 0 0 0 0 0 3.2218 3.9642 1.2141 C 0 0 0 0 0 0 4.3187 4.8477 1.2287 C 0 0 0 0 0 0 4.3946 5.8927 0.2883 C 0 0 0 0 0 0 3.3729 6.0544 -0.6667 C 0 0 0 0 0 0 2.2760 5.1707 -0.6824 C 0 0 0 0 0 0 0.3400 3.1343 1.4768 O 0 0 0 0 0 0 -2.3280 -0.5379 0.1804 C 0 0 0 0 0 0 -2.4672 0.2071 1.5055 C 0 0 0 0 0 0 -2.3845 -0.5178 2.7165 C 0 0 0 0 0 0 -2.5062 0.1415 3.9537 C 0 0 0 0 0 0 -2.7127 1.5325 3.9955 C 0 0 0 0 0 0 -2.8005 2.2616 2.7951 C 0 0 0 0 0 0 -2.6828 1.6077 1.5531 C 0 0 0 0 0 0 -2.7933 2.5584 0.1131 Cl 0 0 0 0 0 0 -2.1800 -1.8561 2.7003 F 0 0 0 0 0 0 3.1795 -4.4119 0.4953 H 0 0 0 0 0 0 2.9903 -4.5617 -1.2538 H 0 0 0 0 0 0 3.2001 -2.9770 -0.5241 H 0 0 0 0 0 0 -1.5099 -6.7157 -0.8365 H 0 0 0 0 0 0 -1.2237 -6.7737 0.9015 H 0 0 0 0 0 0 -2.6731 -6.0225 0.2797 H 0 0 0 0 0 0 -0.5598 1.3590 0.1876 H 0 0 0 0 0 0 2.1762 1.3584 0.5949 H 0 0 0 0 0 0 1.8796 1.6887 -1.0988 H 0 0 0 0 0 0 3.1780 3.1655 1.9396 H 0 0 0 0 0 0 5.1031 4.7242 1.9616 H 0 0 0 0 0 0 5.2358 6.5709 0.3001 H 0 0 0 0 0 0 3.4298 6.8577 -1.3871 H 0 0 0 0 0 0 1.4963 5.3066 -1.4181 H 0 0 0 0 0 0 0.9611 2.8422 2.1257 H 0 0 0 0 0 0 -2.4879 0.1072 -0.6812 H 0 0 0 0 0 0 -3.1213 -1.2771 0.1281 H 0 0 0 0 0 0 -2.4381 -0.4263 4.8703 H 0 0 0 0 0 0 -2.8021 2.0397 4.9451 H 0 0 0 0 0 0 -2.9520 3.3313 2.8232 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 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 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC03859634 > 16_S_24_15_18_17 > -24.2401 > 7.93245e-05 > 1 > 16_S_24_15_18_17 $$$$ ZINC03859634 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.6832 -3.8345 -0.6745 C 0 0 0 0 0 0 1.2436 -3.7625 -0.3934 N 0 0 0 0 0 0 0.5881 -2.5124 -0.3262 C 0 0 0 0 0 0 -0.7318 -2.4287 -0.0758 C 0 0 0 0 0 0 -1.5301 -3.6773 0.1195 C 0 0 0 0 0 0 -2.7469 -3.6151 0.2852 O 0 0 0 0 0 0 -0.8089 -4.8359 0.0785 N 0 0 0 0 0 0 0.5421 -4.9164 -0.1696 C 0 0 0 0 0 0 1.1271 -5.9976 -0.2001 O 0 0 0 0 0 0 -1.5192 -6.1130 0.2946 C 0 0 0 0 0 0 -1.0784 -1.0972 -0.0343 N 0 0 0 0 0 0 0.0414 -0.3877 -0.2818 C 0 0 0 0 0 0 0.1275 0.9383 -0.3231 N 0 0 0 0 0 0 1.3427 1.7342 -0.2558 C 0 0 0 0 0 0 0.9804 3.2123 -0.0410 C 0 0 2 0 0 0 0.4556 3.5993 -0.9173 H 0 0 0 0 0 0 2.2189 4.0552 0.1991 C 0 0 0 0 0 0 2.8221 4.0974 1.4760 C 0 0 0 0 0 0 3.9753 4.8769 1.6908 C 0 0 0 0 0 0 4.5320 5.6174 0.6308 C 0 0 0 0 0 0 3.9354 5.5789 -0.6438 C 0 0 0 0 0 0 2.7820 4.7997 -0.8597 C 0 0 0 0 0 0 0.0830 3.2492 1.0505 O 0 0 0 0 0 0 -2.3906 -0.4789 0.2519 C 0 0 0 0 0 0 -2.4332 0.1902 1.6259 C 0 0 0 0 0 0 -2.1076 -0.5590 2.7823 C 0 0 0 0 0 0 -2.1633 0.0319 4.0581 C 0 0 0 0 0 0 -2.5439 1.3788 4.1961 C 0 0 0 0 0 0 -2.8656 2.1342 3.0537 C 0 0 0 0 0 0 -2.8131 1.5492 1.7734 C 0 0 0 0 0 0 -3.2067 2.5337 0.4081 Cl 0 0 0 0 0 0 -1.7165 -1.8525 2.6725 F 0 0 0 0 0 0 3.2178 -4.2575 0.1787 H 0 0 0 0 0 0 2.8761 -4.4811 -1.5336 H 0 0 0 0 0 0 3.1300 -2.8659 -0.8949 H 0 0 0 0 0 0 -1.4925 -6.7203 -0.6119 H 0 0 0 0 0 0 -1.0449 -6.6897 1.0912 H 0 0 0 0 0 0 -2.5684 -6.0104 0.5771 H 0 0 0 0 0 0 -0.6496 1.5113 0.0074 H 0 0 0 0 0 0 1.9573 1.3850 0.5759 H 0 0 0 0 0 0 1.9290 1.6221 -1.1691 H 0 0 0 0 0 0 2.4006 3.5344 2.2970 H 0 0 0 0 0 0 4.4321 4.9116 2.6699 H 0 0 0 0 0 0 5.4148 6.2191 0.7966 H 0 0 0 0 0 0 4.3625 6.1524 -1.4547 H 0 0 0 0 0 0 2.3332 4.7833 -1.8427 H 0 0 0 0 0 0 -0.0943 4.1615 1.2397 H 0 0 0 0 0 0 -2.6049 0.2121 -0.5619 H 0 0 0 0 0 0 -3.1783 -1.2279 0.2088 H 0 0 0 0 0 0 -1.9142 -0.5515 4.9331 H 0 0 0 0 0 0 -2.5892 1.8326 5.1760 H 0 0 0 0 0 0 -3.1562 3.1700 3.1590 H 0 0 0 0 0 0 1.0668 -1.2369 -0.4654 N 0 3 0 0 0 0 2.0183 -0.9546 -0.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 53 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 10 1 0 0 0 8 9 2 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 53 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859634 > 15_S_23_14_17_16 > 2.04503 > 7.33023e-05 > 1 > 15_S_23_14_17_16 $$$$ ZINC03866832 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3898 -6.1831 -0.3422 C 0 0 0 0 0 0 -5.0034 -4.7200 -0.2854 C 0 0 0 0 0 0 -4.5411 -4.0657 -1.4438 C 0 0 0 0 0 0 -4.1866 -2.7055 -1.3907 C 0 0 0 0 0 0 -4.2930 -1.9886 -0.1783 C 0 0 0 0 0 0 -4.7448 -2.6478 0.9944 C 0 0 0 0 0 0 -5.0996 -4.0116 0.9291 C 0 0 0 0 0 0 -4.8461 -1.9192 2.3242 C 0 0 0 0 0 0 -3.9370 -0.6104 -0.1557 N 0 0 0 0 0 0 -2.6291 -0.2532 -0.0531 C 0 0 0 0 0 0 -1.7077 -1.0693 -0.1102 O 0 0 0 0 0 0 -2.4615 1.1881 0.1058 C 0 0 0 0 0 0 -1.3121 1.8896 0.2219 C 0 0 0 0 0 0 0.0802 1.4163 0.3383 C 0 0 0 0 0 0 0.4407 0.4133 1.2664 C 0 0 0 0 0 0 1.7768 -0.0177 1.3773 C 0 0 0 0 0 0 2.7711 0.5575 0.5648 C 0 0 0 0 0 0 2.4246 1.5641 -0.3560 C 0 0 0 0 0 0 1.0882 1.9944 -0.4693 C 0 0 0 0 0 0 0.6673 3.3601 -1.7313 Br 0 0 0 0 0 0 -4.0424 1.9243 0.0668 S 0 0 0 0 0 0 -4.9097 0.4121 -0.1646 C 0 0 0 0 0 0 -6.2608 0.2899 -0.3497 C 0 0 0 0 0 0 -6.9142 -0.9551 -0.6224 C 0 0 0 0 0 0 -7.5452 -1.8883 -0.8970 N 0 0 0 0 0 0 -7.1694 1.4466 -0.2914 C 0 0 0 0 0 0 -6.9618 2.5076 0.2859 O 0 0 0 0 0 0 -8.3392 1.3007 -0.9148 N 0 0 0 0 0 0 -4.5386 -6.8077 -0.0709 H 0 0 0 0 0 0 -6.2074 -6.3948 0.3474 H 0 0 0 0 0 0 -5.7166 -6.4619 -1.3444 H 0 0 0 0 0 0 -4.4576 -4.6032 -2.3773 H 0 0 0 0 0 0 -3.8300 -2.2156 -2.2852 H 0 0 0 0 0 0 -5.4483 -4.5223 1.8151 H 0 0 0 0 0 0 -5.6116 -1.1445 2.2830 H 0 0 0 0 0 0 -5.1075 -2.6035 3.1318 H 0 0 0 0 0 0 -3.8935 -1.4550 2.5809 H 0 0 0 0 0 0 -1.4138 2.9619 0.3069 H 0 0 0 0 0 0 -0.3109 -0.0371 1.8978 H 0 0 0 0 0 0 2.0358 -0.7926 2.0846 H 0 0 0 0 0 0 3.7965 0.2271 0.6464 H 0 0 0 0 0 0 3.1838 2.0093 -0.9816 H 0 0 0 0 0 0 -8.6025 0.4477 -1.3888 H 0 0 0 0 0 0 -8.9753 2.0827 -0.8767 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 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 21 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03866832 > 41.97 > 0.000140197 > 1 $$$$ ZINC03866833 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.3727 -1.5491 2.5470 C 0 0 0 0 0 0 2.1088 -0.7564 2.2856 C 0 0 0 0 0 0 0.8694 -1.2116 2.7738 C 0 0 0 0 0 0 -0.2998 -0.4715 2.5219 C 0 0 0 0 0 0 -0.2467 0.7274 1.7715 C 0 0 0 0 0 0 1.0099 1.2044 1.3088 C 0 0 0 0 0 0 2.1742 0.4486 1.5596 C 0 0 0 0 0 0 1.1499 2.5210 0.5603 C 0 0 0 0 0 0 -1.4608 1.4355 1.5113 N 0 0 0 0 0 0 -2.0931 2.0785 2.5306 C 0 0 0 0 0 0 -1.8034 1.9272 3.7197 O 0 0 0 0 0 0 -3.1658 2.9451 2.0655 C 0 0 0 0 0 0 -3.9181 3.6978 2.8971 C 0 0 0 0 0 0 -5.0455 4.5856 2.5516 C 0 0 0 0 0 0 -5.9595 4.2559 1.5236 C 0 0 0 0 0 0 -7.0193 5.1230 1.1947 C 0 0 0 0 0 0 -7.1779 6.3353 1.8899 C 0 0 0 0 0 0 -6.2747 6.6754 2.9137 C 0 0 0 0 0 0 -5.2137 5.8099 3.2442 C 0 0 0 0 0 0 -4.0100 6.3336 4.6268 Br 0 0 0 0 0 0 -3.2036 2.8773 0.3183 S 0 0 0 0 0 0 -1.9753 1.6353 0.2073 C 0 0 0 0 0 0 -1.6587 1.0702 -0.9946 C 0 0 0 0 0 0 -2.2691 1.5583 -2.1928 C 0 0 0 0 0 0 -2.8228 1.9803 -3.1199 N 0 0 0 0 0 0 -0.7211 -0.0164 -1.2473 C 0 0 0 0 0 0 0.1713 0.0012 -2.0847 O 0 0 0 0 0 0 -0.9252 -1.1114 -0.5196 N 0 0 0 0 0 0 3.6724 -2.0872 1.6475 H 0 0 0 0 0 0 4.1874 -0.8850 2.8375 H 0 0 0 0 0 0 3.2284 -2.2737 3.3488 H 0 0 0 0 0 0 0.8104 -2.1254 3.3474 H 0 0 0 0 0 0 -1.2417 -0.8284 2.9133 H 0 0 0 0 0 0 3.1305 0.7999 1.1983 H 0 0 0 0 0 0 0.4590 3.2742 0.9389 H 0 0 0 0 0 0 2.1572 2.9235 0.6720 H 0 0 0 0 0 0 0.9664 2.3801 -0.5047 H 0 0 0 0 0 0 -3.7201 3.6151 3.9580 H 0 0 0 0 0 0 -5.8700 3.3235 0.9876 H 0 0 0 0 0 0 -7.7121 4.8556 0.4092 H 0 0 0 0 0 0 -7.9896 7.0032 1.6394 H 0 0 0 0 0 0 -6.3900 7.6064 3.4490 H 0 0 0 0 0 0 -1.6304 -1.1481 0.1959 H 0 0 0 0 0 0 -0.2726 -1.8703 -0.6444 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 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 21 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 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 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 3 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03866833 > 39.9108 > 9.17071e-05 > 1 $$$$ ZINC03866836 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.4257 2.8873 -0.1334 C 0 0 0 0 0 0 -0.3163 1.3958 -0.4043 C 0 0 0 0 0 0 -0.4087 0.9343 -1.7332 C 0 0 0 0 0 0 -0.3199 -0.4399 -2.0164 C 0 0 0 0 0 0 -0.1404 -1.3651 -0.9731 C 0 0 0 0 0 0 -0.0446 -0.9240 0.3624 C 0 0 0 0 0 0 -0.1308 0.4637 0.6510 C 0 0 0 0 0 0 -0.0305 0.9212 1.9971 N 0 0 0 0 0 0 -1.1489 1.0060 2.7655 C 0 0 0 0 0 0 -2.2740 0.6876 2.3734 O 0 0 0 0 0 0 -0.8706 1.5142 4.0985 C 0 0 0 0 0 0 -1.8184 1.6434 5.0519 C 0 0 0 0 0 0 -1.6672 2.1820 6.4176 C 0 0 0 0 0 0 -0.8016 3.2659 6.6942 C 0 0 0 0 0 0 -0.6563 3.7571 8.0059 C 0 0 0 0 0 0 -1.3749 3.1675 9.0615 C 0 0 0 0 0 0 -2.2376 2.0872 8.7998 C 0 0 0 0 0 0 -2.3841 1.5939 7.4886 C 0 0 0 0 0 0 -3.5510 0.1141 7.1991 Br 0 0 0 0 0 0 0.8448 1.8312 4.2102 S 0 0 0 0 0 0 1.2001 1.3208 2.5636 C 0 0 0 0 0 0 2.4414 1.3047 1.9849 C 0 0 0 0 0 0 2.6900 0.8363 0.6542 C 0 0 0 0 0 0 3.0296 0.4529 -0.3860 N 0 0 0 0 0 0 3.6449 1.7848 2.6862 C 0 0 0 0 0 0 3.6766 2.5350 3.6549 O 0 0 0 0 0 0 4.8123 1.3680 2.1938 N 0 0 0 0 0 0 0.1452 -1.9518 1.4656 C 0 0 0 0 0 0 0.4603 3.2542 0.3847 H 0 0 0 0 0 0 -0.5259 3.4530 -1.0601 H 0 0 0 0 0 0 -1.3019 3.0982 0.4804 H 0 0 0 0 0 0 -0.5486 1.6312 -2.5468 H 0 0 0 0 0 0 -0.3895 -0.7857 -3.0374 H 0 0 0 0 0 0 -0.0759 -2.4176 -1.2082 H 0 0 0 0 0 0 -2.8320 1.3747 4.7838 H 0 0 0 0 0 0 -0.2525 3.7464 5.8986 H 0 0 0 0 0 0 0.0061 4.5889 8.2001 H 0 0 0 0 0 0 -1.2653 3.5419 10.0691 H 0 0 0 0 0 0 -2.7896 1.6285 9.6068 H 0 0 0 0 0 0 4.8799 0.7744 1.3782 H 0 0 0 0 0 0 5.6453 1.6953 2.6591 H 0 0 0 0 0 0 -0.7335 -1.9807 2.1108 H 0 0 0 0 0 0 0.2900 -2.9518 1.0558 H 0 0 0 0 0 0 1.0177 -1.7135 2.0739 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 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 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 20 1 0 0 0 12 13 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 39 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03866836 > 39.1099 > 8.78563e-05 > 1 $$$$ ZINC03866838 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5776 -3.7689 2.9019 C 0 0 0 0 0 0 -2.0203 -3.0369 1.6441 C 0 0 0 0 0 0 -3.3864 -2.7218 1.4955 C 0 0 0 0 0 0 -3.8414 -2.0513 0.3474 C 0 0 0 0 0 0 -2.9363 -1.7033 -0.6698 C 0 0 0 0 0 0 -1.5675 -2.0172 -0.5473 C 0 0 0 0 0 0 -1.0971 -2.6720 0.6236 C 0 0 0 0 0 0 0.2912 -2.9776 0.7665 N 0 0 0 0 0 0 0.7236 -4.2438 0.5154 C 0 0 0 0 0 0 -0.0299 -5.1861 0.2599 O 0 0 0 0 0 0 2.1700 -4.3704 0.6030 C 0 0 0 0 0 0 2.8238 -5.5285 0.3675 C 0 0 0 0 0 0 4.2737 -5.7901 0.4577 C 0 0 0 0 0 0 5.0756 -5.1822 1.4517 C 0 0 0 0 0 0 6.4608 -5.4289 1.5120 C 0 0 0 0 0 0 7.0639 -6.2872 0.5751 C 0 0 0 0 0 0 6.2774 -6.8971 -0.4194 C 0 0 0 0 0 0 4.8918 -6.6515 -0.4819 C 0 0 0 0 0 0 3.8811 -7.4904 -1.8638 Br 0 0 0 0 0 0 2.8345 -2.7961 0.9705 S 0 0 0 0 0 0 1.2757 -2.0022 1.0608 C 0 0 0 0 0 0 1.1951 -0.6666 1.3361 C 0 0 0 0 0 0 2.3948 0.0986 1.4860 C 0 0 0 0 0 0 3.4024 0.6534 1.6312 N 0 0 0 0 0 0 -0.0009 0.1575 1.4509 C 0 0 0 0 0 0 -0.2129 1.1826 0.8168 O 0 0 0 0 0 0 -0.8762 -0.2450 2.3670 N 0 0 0 0 0 0 -0.6321 -1.6515 -1.6897 C 0 0 0 0 0 0 -0.6544 -3.3544 3.3060 H 0 0 0 0 0 0 -2.3368 -3.7080 3.6824 H 0 0 0 0 0 0 -1.4145 -4.8245 2.6804 H 0 0 0 0 0 0 -4.0987 -2.9984 2.2597 H 0 0 0 0 0 0 -4.8901 -1.8143 0.2391 H 0 0 0 0 0 0 -3.3033 -1.1991 -1.5524 H 0 0 0 0 0 0 2.2244 -6.3984 0.1318 H 0 0 0 0 0 0 4.6340 -4.5338 2.1927 H 0 0 0 0 0 0 7.0601 -4.9599 2.2796 H 0 0 0 0 0 0 8.1267 -6.4778 0.6181 H 0 0 0 0 0 0 6.7357 -7.5547 -1.1432 H 0 0 0 0 0 0 -0.7692 -1.1211 2.8487 H 0 0 0 0 0 0 -1.7297 0.2862 2.4460 H 0 0 0 0 0 0 0.0082 -2.4924 -1.9566 H 0 0 0 0 0 0 -1.1921 -1.3739 -2.5831 H 0 0 0 0 0 0 -0.0023 -0.8042 -1.4191 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 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 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 20 1 0 0 0 12 13 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 39 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC03866838 > 41.4005 > 5.91916e-05 > 1 $$$$ ZINC03867063 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3941 1.4705 1.0243 C 0 0 0 0 0 0 0.3297 0.0688 0.4458 C 0 0 0 0 0 0 0.8887 -0.3924 -0.6961 C 0 0 0 0 0 0 0.7711 -1.8154 -1.0662 C 0 0 0 0 0 0 0.4570 -2.1895 -2.3915 C 0 0 0 0 0 0 0.3348 -3.5468 -2.7477 C 0 0 0 0 0 0 0.5226 -4.5647 -1.7802 C 0 0 0 0 0 0 0.8309 -4.1870 -0.4585 C 0 0 0 0 0 0 0.9517 -2.8301 -0.1020 C 0 0 0 0 0 0 0.4250 -5.9172 -2.0307 O 0 0 0 0 0 0 0.1296 -6.3830 -3.2742 C 0 0 0 0 0 0 -1.0876 -5.9550 -3.6929 F 0 0 0 0 0 0 1.0690 -6.0178 -4.1820 F 0 0 0 0 0 0 1.6312 0.3472 -1.6078 N 0 0 0 0 0 0 1.5604 1.7294 -1.7134 N 0 0 0 0 0 0 1.8915 2.3468 -2.8517 C 0 0 0 0 0 0 2.3127 1.7402 -3.8364 O 0 0 0 0 0 0 1.7803 3.8420 -2.8448 C 0 0 0 0 0 0 0.7372 4.4979 -2.1468 C 0 0 0 0 0 0 0.6351 5.9042 -2.1726 C 0 0 0 0 0 0 1.5663 6.6645 -2.9073 C 0 0 0 0 0 0 2.5932 6.0128 -3.6176 C 0 0 0 0 0 0 2.7050 4.6102 -3.5856 C 0 0 0 0 0 0 3.7671 6.9771 -4.5712 S 0 0 0 0 0 0 3.6903 8.3774 -4.1295 O 0 0 0 0 0 0 5.0493 6.2589 -4.6011 O 0 0 0 0 0 0 3.1130 6.9165 -6.1681 N 0 0 0 0 0 0 3.2200 5.7024 -6.9823 C 0 0 0 0 0 0 1.8669 5.5792 -7.6858 C 0 0 0 0 0 0 1.3830 7.0233 -7.7883 C 0 0 0 0 0 0 1.9016 7.6680 -6.5015 C 0 0 0 0 0 0 1.3668 1.9341 0.8640 H 0 0 0 0 0 0 -0.3896 2.0981 0.5998 H 0 0 0 0 0 0 0.2411 1.4236 2.1028 H 0 0 0 0 0 0 -0.2537 -0.6218 1.0393 H 0 0 0 0 0 0 0.2941 -1.4335 -3.1462 H 0 0 0 0 0 0 0.0921 -3.7822 -3.7729 H 0 0 0 0 0 0 0.9781 -4.9507 0.2909 H 0 0 0 0 0 0 1.1974 -2.5729 0.9179 H 0 0 0 0 0 0 0.1052 -7.4713 -3.2423 H 0 0 0 0 0 0 2.0220 -0.1157 -2.4231 H 0 0 0 0 0 0 1.2482 2.2185 -0.8885 H 0 0 0 0 0 0 0.0011 3.9294 -1.5957 H 0 0 0 0 0 0 -0.1602 6.4008 -1.6348 H 0 0 0 0 0 0 1.4987 7.7427 -2.9362 H 0 0 0 0 0 0 3.5052 4.1292 -4.1308 H 0 0 0 0 0 0 4.0322 5.8336 -7.6986 H 0 0 0 0 0 0 3.4509 4.8270 -6.3751 H 0 0 0 0 0 0 1.1807 5.0008 -7.0654 H 0 0 0 0 0 0 1.9399 5.0855 -8.6554 H 0 0 0 0 0 0 0.3008 7.1032 -7.8955 H 0 0 0 0 0 0 1.8425 7.5062 -8.6520 H 0 0 0 0 0 0 1.1740 7.5605 -5.6965 H 0 0 0 0 0 0 2.1264 8.7295 -6.6164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03867063 > 5.14913 > 0.000124474 > 1 $$$$ ZINC03867290 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.6418 8.0976 0.4309 C 0 0 0 0 0 0 3.0635 6.7215 0.2906 N 0 0 0 0 0 0 2.1416 5.8313 0.1009 C 0 0 0 0 0 0 2.3828 4.4502 -0.0659 N 0 0 0 0 0 0 1.2446 3.7157 -0.3966 C 0 0 0 0 0 0 0.1085 4.4160 -0.3641 C 0 0 0 0 0 0 0.3362 6.1087 -0.0159 S 0 0 0 0 0 0 1.2595 2.2530 -0.6137 C 0 0 0 0 0 0 2.0754 1.6868 -1.6188 C 0 0 0 0 0 0 2.0760 0.2946 -1.8338 C 0 0 0 0 0 0 1.2647 -0.5400 -1.0435 C 0 0 0 0 0 0 0.4346 0.0276 -0.0506 C 0 0 0 0 0 0 0.4241 1.4205 0.1623 C 0 0 0 0 0 0 -0.4062 -0.8210 0.6989 N 0 0 0 0 0 0 -0.3046 -2.1526 0.6508 C 0 0 0 0 0 0 -1.0773 -2.8802 1.2674 O 0 0 0 0 0 0 0.8536 -2.7393 -0.1790 C 0 0 0 0 0 0 1.2461 -1.8964 -1.2749 O 0 0 0 0 0 0 3.5786 3.8255 -0.0430 N 0 0 0 0 0 0 4.4746 4.0782 0.8501 C 0 0 0 0 0 0 5.7715 3.3876 0.8637 C 0 0 0 0 0 0 6.7565 3.7897 1.7922 C 0 0 0 0 0 0 8.0163 3.1426 1.8343 C 0 0 0 0 0 0 8.2727 2.0867 0.9375 C 0 0 0 0 0 0 7.2954 1.6767 0.0065 C 0 0 0 0 0 0 6.0503 2.3279 -0.0287 C 0 0 0 0 0 0 7.6359 0.2475 -1.2064 Br 0 0 0 0 0 0 9.4906 1.4779 0.9998 O 0 0 0 0 0 0 9.0353 3.4715 2.7058 O 0 0 0 0 0 0 8.8251 4.5514 3.6047 C 0 0 0 0 0 0 3.5102 8.7388 0.5841 H 0 0 0 0 0 0 2.1311 8.4578 -0.4644 H 0 0 0 0 0 0 1.9838 8.2351 1.2911 H 0 0 0 0 0 0 -0.8815 4.0247 -0.5427 H 0 0 0 0 0 0 2.7035 2.3229 -2.2263 H 0 0 0 0 0 0 2.6996 -0.1349 -2.6043 H 0 0 0 0 0 0 -0.2104 1.8525 0.9223 H 0 0 0 0 0 0 -1.1212 -0.4241 1.2854 H 0 0 0 0 0 0 0.5606 -3.7136 -0.5708 H 0 0 0 0 0 0 1.7107 -2.9002 0.4754 H 0 0 0 0 0 0 4.2822 4.8160 1.6304 H 0 0 0 0 0 0 6.5275 4.6026 2.4647 H 0 0 0 0 0 0 5.3121 2.0005 -0.7465 H 0 0 0 0 0 0 10.0076 1.8913 1.6768 H 0 0 0 0 0 0 9.7196 4.6948 4.2109 H 0 0 0 0 0 0 8.6365 5.4842 3.0712 H 0 0 0 0 0 0 7.9963 4.3492 4.2845 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 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 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 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03867290 > 32.3783 > 0.000101726 > 1 $$$$ ZINC03867382 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4656 2.2730 1.1534 C 0 0 0 0 0 0 0.4072 3.3406 1.3711 C 0 0 0 0 0 0 0.6622 4.3771 2.2921 C 0 0 0 0 0 0 -0.2965 5.3806 2.5148 C 0 0 0 0 0 0 -1.5220 5.3454 1.8271 C 0 0 0 0 0 0 -1.7980 4.3127 0.9071 C 0 0 0 0 0 0 -0.8172 3.3145 0.6572 C 0 0 0 0 0 0 -1.0544 2.2406 -0.2395 N 0 0 0 0 0 0 -1.2320 2.3428 -1.5664 C 0 0 0 0 0 0 -1.2484 3.4077 -2.1785 O 0 0 0 0 0 0 -1.4303 1.0406 -2.3382 C 0 0 0 0 0 0 -0.0818 0.4168 -2.7520 C 0 0 1 0 0 0 0.6913 1.1777 -2.8725 H 0 0 0 0 0 0 0.3949 -0.6112 -1.7297 C 0 0 0 0 0 0 0.4452 -0.3549 -0.5283 O 0 0 0 0 0 0 0.7205 -1.7987 -2.2397 N 0 0 0 0 0 0 0.5138 -2.0205 -3.5828 C 0 0 0 0 0 0 0.8175 -3.1714 -4.0801 N 0 0 0 0 0 0 0.5242 -3.2107 -5.4732 N 0 0 0 0 0 0 1.1895 -4.0372 -6.1823 C 0 0 0 0 0 0 2.1768 -5.0771 -5.7802 C 0 0 0 0 0 0 3.3022 -5.3031 -6.6046 C 0 0 0 0 0 0 4.2524 -6.2899 -6.2728 C 0 0 0 0 0 0 4.0818 -7.0714 -5.1156 C 0 0 0 0 0 0 2.9583 -6.8690 -4.2940 C 0 0 0 0 0 0 2.0100 -5.8814 -4.6274 C 0 0 0 0 0 0 5.3632 -8.4032 -4.6675 Br 0 0 0 0 0 0 -0.1911 -0.5056 -4.2954 S 0 0 0 0 0 0 -3.1562 4.2993 0.2250 C 0 0 0 0 0 0 1.6976 2.1731 0.0928 H 0 0 0 0 0 0 2.3918 2.5167 1.6737 H 0 0 0 0 0 0 1.1146 1.3103 1.5249 H 0 0 0 0 0 0 1.5969 4.4102 2.8325 H 0 0 0 0 0 0 -0.0948 6.1747 3.2189 H 0 0 0 0 0 0 -2.2554 6.1159 2.0150 H 0 0 0 0 0 0 -0.8535 1.3140 0.1134 H 0 0 0 0 0 0 -2.0406 0.3487 -1.7558 H 0 0 0 0 0 0 -2.0149 1.2774 -3.2278 H 0 0 0 0 0 0 1.0602 -2.5380 -1.6480 H 0 0 0 0 0 0 1.0341 -3.9873 -7.2634 H 0 0 0 0 0 0 3.4479 -4.7109 -7.4969 H 0 0 0 0 0 0 5.1136 -6.4501 -6.9048 H 0 0 0 0 0 0 2.8232 -7.4746 -3.4099 H 0 0 0 0 0 0 1.1446 -5.7466 -3.9948 H 0 0 0 0 0 0 -3.5470 3.2853 0.1450 H 0 0 0 0 0 0 -3.8834 4.8883 0.7836 H 0 0 0 0 0 0 -3.0785 4.7228 -0.7764 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 34 1 0 0 0 5 6 2 0 0 0 5 35 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 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 1 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 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 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 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC03867382 > 12_S_28_14_11_13 > -22.8387 > 9.75209e-05 > 1 > 12_S_28_14_11_13 $$$$ ZINC03891059 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -11.6253 2.8948 7.1739 C 0 0 0 0 0 0 -12.9243 3.2845 6.8007 C 0 0 0 0 0 0 -13.1824 3.6853 5.4764 C 0 0 0 0 0 0 -12.1503 3.7007 4.5167 C 0 0 0 0 0 0 -10.8375 3.3101 4.8879 C 0 0 0 0 0 0 -10.5882 2.9068 6.2213 C 0 0 0 0 0 0 -9.7134 3.2879 3.8946 C 0 0 0 0 0 0 -9.8062 2.6534 2.8467 O 0 0 0 0 0 0 -8.6285 3.9810 4.2831 N 0 0 0 0 0 0 -7.3976 4.1749 3.6008 C 0 0 0 0 0 0 -6.2797 4.5566 4.3760 C 0 0 0 0 0 0 -5.0299 4.7819 3.7650 C 0 0 0 0 0 0 -4.8981 4.6395 2.3704 C 0 0 0 0 0 0 -6.0060 4.2713 1.5847 C 0 0 0 0 0 0 -7.2550 4.0435 2.1964 C 0 0 0 0 0 0 -3.3097 4.9112 1.5873 S 0 0 0 0 0 0 -2.4769 5.6647 2.5385 O 0 0 0 0 0 0 -3.5777 5.4717 0.2534 O 0 0 0 0 0 0 -2.7274 3.3534 1.4423 N 0 0 0 0 0 0 -1.6105 3.0973 0.8434 C 0 0 0 0 0 0 -0.6735 4.1438 0.2179 C 0 0 0 0 0 0 -0.6040 4.0587 -1.3183 C 0 0 0 0 0 0 0.3923 3.0117 -1.8412 C 0 0 0 0 0 0 0.0370 1.5653 -1.4686 C 0 0 0 0 0 0 0.0379 1.3145 0.0472 C 0 0 0 0 0 0 -1.1794 1.7865 0.6930 N 0 0 0 0 0 0 -12.5784 4.3084 2.7594 Br 0 0 0 0 0 0 -11.4274 2.5782 8.1885 H 0 0 0 0 0 0 -13.7241 3.2743 7.5273 H 0 0 0 0 0 0 -14.1789 3.9884 5.1899 H 0 0 0 0 0 0 -9.6001 2.5824 6.5156 H 0 0 0 0 0 0 -8.7009 4.3933 5.1988 H 0 0 0 0 0 0 -6.3651 4.6729 5.4467 H 0 0 0 0 0 0 -4.1709 5.0649 4.3560 H 0 0 0 0 0 0 -5.8900 4.1698 0.5152 H 0 0 0 0 0 0 -8.0907 3.7774 1.5653 H 0 0 0 0 0 0 0.3224 4.0400 0.6492 H 0 0 0 0 0 0 -0.9646 5.1566 0.4858 H 0 0 0 0 0 0 -0.2942 5.0328 -1.6982 H 0 0 0 0 0 0 -1.5987 3.8872 -1.7336 H 0 0 0 0 0 0 1.3937 3.2480 -1.4789 H 0 0 0 0 0 0 0.4435 3.0906 -2.9278 H 0 0 0 0 0 0 0.7778 0.9093 -1.9277 H 0 0 0 0 0 0 -0.9227 1.2825 -1.9038 H 0 0 0 0 0 0 0.1078 0.2415 0.2294 H 0 0 0 0 0 0 0.9158 1.7599 0.5173 H 0 0 0 0 0 0 -1.7567 1.0484 1.0672 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 30 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 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 20 26 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 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03891059 > 30.4162 > 7.8734e-05 > 1 $$$$ ZINC03892956 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8848 1.0636 0.8973 C 0 0 0 0 0 0 -3.2029 0.0236 1.7784 C 0 0 0 0 0 0 -3.7486 -0.3704 2.9413 C 0 0 0 0 0 0 -3.1080 -1.4005 3.7213 C 0 0 0 0 0 0 -2.0169 -2.0421 3.2414 C 0 0 0 0 0 0 -1.5031 -1.7180 1.8972 C 0 0 0 0 0 0 -0.6766 -2.4298 1.3216 O 0 0 0 0 0 0 -2.0102 -0.5912 1.3053 N 0 0 0 0 0 0 -1.2522 0.0381 0.1990 C 0 0 0 0 0 0 0.2506 0.1443 0.4293 C 0 0 0 0 0 0 1.1757 -0.4617 -0.4418 C 0 0 0 0 0 0 2.5467 -0.3262 -0.1651 C 0 0 0 0 0 0 2.9375 0.4279 0.9539 C 0 0 0 0 0 0 1.9399 1.0095 1.7537 C 0 0 0 0 0 0 0.6231 0.8750 1.5007 N 0 0 0 0 0 0 -1.3124 -3.1343 4.0477 C 0 0 2 0 0 0 -1.4422 -4.0383 3.4521 H 0 0 0 0 0 0 -2.0362 -3.3983 5.3569 C 0 0 0 0 0 0 -3.1315 -2.6989 5.7263 C 0 0 0 0 0 0 -3.6556 -1.6979 4.9472 O 0 0 0 0 0 0 -3.8512 -2.8752 6.8928 N 0 0 0 0 0 0 -1.5122 -4.4465 6.1767 C 0 0 0 0 0 0 -1.1348 -5.2875 6.8803 N 0 0 0 0 0 0 0.1877 -2.9114 4.2665 C 0 0 0 0 0 0 0.6665 -1.6207 4.5888 C 0 0 0 0 0 0 2.0382 -1.4013 4.8021 C 0 0 0 0 0 0 2.9432 -2.4700 4.6951 C 0 0 0 0 0 0 2.4760 -3.7610 4.3867 C 0 0 0 0 0 0 1.0940 -3.9971 4.1777 C 0 0 0 0 0 0 0.5732 -5.2422 3.8977 O 0 0 0 0 0 0 1.4178 -6.3748 4.0377 C 0 0 0 0 0 0 2.6698 0.3361 5.2493 Br 0 0 0 0 0 0 -3.8197 0.8122 -0.1618 H 0 0 0 0 0 0 -4.9466 1.1319 1.1372 H 0 0 0 0 0 0 -3.4464 2.0492 1.0593 H 0 0 0 0 0 0 -4.6706 0.0694 3.2950 H 0 0 0 0 0 0 -1.5695 1.0580 -0.0051 H 0 0 0 0 0 0 -1.4412 -0.5321 -0.7107 H 0 0 0 0 0 0 0.8439 -1.0449 -1.2880 H 0 0 0 0 0 0 3.2853 -0.7915 -0.8011 H 0 0 0 0 0 0 3.9802 0.5589 1.2005 H 0 0 0 0 0 0 2.2048 1.6025 2.6161 H 0 0 0 0 0 0 -3.5927 -3.5430 7.6084 H 0 0 0 0 0 0 -4.6419 -2.2848 7.1120 H 0 0 0 0 0 0 -0.0141 -0.7864 4.6740 H 0 0 0 0 0 0 3.9967 -2.2988 4.8572 H 0 0 0 0 0 0 3.2014 -4.5565 4.3180 H 0 0 0 0 0 0 0.8307 -7.2804 3.8863 H 0 0 0 0 0 0 2.2150 -6.3710 3.2935 H 0 0 0 0 0 0 1.8525 -6.4281 5.0370 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03892956 > 16_S_5_18_24_17 > 1.53998 > 4.98169e-05 > 1 > 16_S_5_18_24_17 $$$$ ZINC03892957 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.1677 -4.7657 -4.7155 C 0 0 0 0 0 0 -1.3049 -3.8347 -3.5158 C 0 0 0 0 0 0 -1.0351 -4.2633 -2.2723 C 0 0 0 0 0 0 -1.0938 -3.3402 -1.1679 C 0 0 0 0 0 0 -1.2798 -2.0181 -1.3911 C 0 0 0 0 0 0 -1.5168 -1.5238 -2.7626 C 0 0 0 0 0 0 -1.5766 -0.3193 -3.0183 O 0 0 0 0 0 0 -1.6506 -2.4730 -3.7449 N 0 0 0 0 0 0 -2.2326 -2.0940 -5.0558 C 0 0 0 0 0 0 -3.4145 -1.1324 -5.0121 C 0 0 0 0 0 0 -3.3879 0.0933 -5.7044 C 0 0 0 0 0 0 -4.5125 0.9322 -5.6290 C 0 0 0 0 0 0 -5.6238 0.5046 -4.8835 C 0 0 0 0 0 0 -5.5609 -0.7426 -4.2399 C 0 0 0 0 0 0 -4.4858 -1.5523 -4.3064 N 0 0 0 0 0 0 -1.3318 -1.0160 -0.2352 C 0 0 1 0 0 0 -2.3094 -0.5390 -0.3157 H 0 0 0 0 0 0 -1.3197 -1.7326 1.1038 C 0 0 0 0 0 0 -1.1318 -3.0666 1.2025 C 0 0 0 0 0 0 -0.9496 -3.8593 0.0973 O 0 0 0 0 0 0 -1.0954 -3.7973 2.3748 N 0 0 0 0 0 0 -1.5374 -0.9230 2.2625 C 0 0 0 0 0 0 -1.7125 -0.3186 3.2365 N 0 0 0 0 0 0 -0.2479 0.0648 -0.2832 C 0 0 0 0 0 0 1.0685 -0.2783 -0.6666 C 0 0 0 0 0 0 2.0754 0.7004 -0.7175 C 0 0 0 0 0 0 1.7777 2.0296 -0.3741 C 0 0 0 0 0 0 0.4743 2.3788 0.0263 C 0 0 0 0 0 0 -0.5500 1.4001 0.0813 C 0 0 0 0 0 0 -1.8398 1.6750 0.4818 O 0 0 0 0 0 0 -2.1116 2.9410 1.0640 C 0 0 0 0 0 0 3.8381 0.2231 -1.2486 Br 0 0 0 0 0 0 -0.4983 -5.5945 -4.4813 H 0 0 0 0 0 0 -2.1359 -5.1906 -4.9837 H 0 0 0 0 0 0 -0.7447 -4.2611 -5.5848 H 0 0 0 0 0 0 -0.7450 -5.2892 -2.0932 H 0 0 0 0 0 0 -1.4379 -1.6631 -5.6648 H 0 0 0 0 0 0 -2.6127 -2.9525 -5.6049 H 0 0 0 0 0 0 -2.5148 0.3999 -6.2612 H 0 0 0 0 0 0 -4.5222 1.8868 -6.1343 H 0 0 0 0 0 0 -6.5065 1.1203 -4.8004 H 0 0 0 0 0 0 -6.3975 -1.1023 -3.6593 H 0 0 0 0 0 0 -1.2030 -3.3817 3.2916 H 0 0 0 0 0 0 -0.9445 -4.7968 2.3630 H 0 0 0 0 0 0 1.3173 -1.2960 -0.9275 H 0 0 0 0 0 0 2.5524 2.7806 -0.4148 H 0 0 0 0 0 0 0.2852 3.4088 0.2854 H 0 0 0 0 0 0 -1.4670 3.1324 1.9232 H 0 0 0 0 0 0 -1.9983 3.7459 0.3370 H 0 0 0 0 0 0 -3.1427 2.9587 1.4168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 21 43 1 0 0 0 21 44 1 0 0 0 22 23 3 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03892957 > 16_R_5_18_24_17 > 3.8648 > 7.42325e-05 > 1 > 16_R_5_18_24_17 $$$$ ZINC03933204 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8490 5.3679 -0.5616 C 0 0 0 0 0 0 3.9714 6.2701 0.0091 C 0 0 0 0 0 0 4.6919 5.4825 1.1297 C 0 0 0 0 0 0 4.9772 6.5950 -1.1275 C 0 0 0 0 0 0 5.5626 5.3961 -1.7146 N 0 0 0 0 0 0 6.4489 5.4093 -2.7146 C 0 0 0 0 0 0 6.8292 6.4430 -3.2585 O 0 0 0 0 0 0 6.9020 4.0603 -3.1952 C 0 0 0 0 0 0 7.2196 3.8739 -4.5590 C 0 0 0 0 0 0 7.6603 2.6194 -5.0259 C 0 0 0 0 0 0 7.7975 1.5433 -4.1296 C 0 0 0 0 0 0 7.4995 1.7231 -2.7658 C 0 0 0 0 0 0 7.0580 2.9771 -2.2972 C 0 0 0 0 0 0 8.3913 -0.1509 -4.7575 Br 0 0 0 0 0 0 3.3147 7.5923 0.5334 C 0 0 2 0 0 0 2.7021 7.9644 -0.2904 H 0 0 0 0 0 0 4.2441 8.7823 0.8970 C 0 0 2 0 0 0 4.8185 9.0958 0.0250 H 0 0 0 0 0 0 5.2211 8.5807 2.0533 C 0 0 0 0 0 0 5.3072 9.9507 2.7330 C 0 0 0 0 0 0 4.4255 10.8040 2.0137 O 0 0 0 0 0 0 3.4474 10.0057 1.3618 C 0 0 2 0 0 0 3.0446 10.5500 0.5070 H 0 0 0 0 0 0 2.2780 9.6470 2.2739 C 0 0 0 0 0 0 1.6717 10.6543 3.0513 C 0 0 0 0 0 0 0.5905 10.3544 3.9112 C 0 0 0 0 0 0 0.1235 9.0207 3.9771 C 0 0 0 0 0 0 0.7221 8.0090 3.2007 C 0 0 0 0 0 0 1.7961 8.3183 2.3450 C 0 0 0 0 0 0 2.3661 7.3452 1.6123 N 0 0 0 0 0 0 -0.0385 11.4136 4.7269 N 0 3 0 0 0 0 0.3901 12.5581 4.6223 O 0 0 0 0 0 0 -0.9624 11.0981 5.4701 O 0 5 0 0 0 0 3.2296 4.4257 -0.9549 H 0 0 0 0 0 0 2.1093 5.1079 0.1954 H 0 0 0 0 0 0 2.3181 5.8653 -1.3743 H 0 0 0 0 0 0 5.5984 5.9844 1.4624 H 0 0 0 0 0 0 4.0563 5.3396 2.0035 H 0 0 0 0 0 0 4.9937 4.4899 0.7964 H 0 0 0 0 0 0 5.7965 7.2107 -0.7532 H 0 0 0 0 0 0 4.4880 7.1737 -1.9139 H 0 0 0 0 0 0 5.2621 4.5023 -1.3631 H 0 0 0 0 0 0 7.1242 4.6998 -5.2507 H 0 0 0 0 0 0 7.8977 2.4821 -6.0707 H 0 0 0 0 0 0 7.6183 0.8967 -2.0803 H 0 0 0 0 0 0 6.8554 3.1003 -1.2434 H 0 0 0 0 0 0 6.1960 8.2396 1.7057 H 0 0 0 0 0 0 4.8416 7.8501 2.7682 H 0 0 0 0 0 0 6.3191 10.3565 2.7173 H 0 0 0 0 0 0 4.9856 9.8855 3.7734 H 0 0 0 0 0 0 2.0520 11.6640 2.9886 H 0 0 0 0 0 0 -0.7007 8.7690 4.6288 H 0 0 0 0 0 0 0.3490 6.9975 3.2688 H 0 0 0 0 0 0 1.9969 6.4084 1.6860 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 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 17 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 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03933204 > 15_S_30_2_17_16 > 17_S_22_15_19_18 > 22_S_21_24_17_23 > 21.8824 > 8.67005e-05 > 1 > 15_S_30_2_17_16 > 17_S_22_15_19_18 > 22_S_21_24_17_23 $$$$ ZINC03939513 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.1610 0.9978 0.1304 C 0 0 0 0 0 0 -0.5467 1.3994 1.2931 O 0 0 0 0 0 0 -1.8833 1.0765 1.3978 C 0 0 0 0 0 0 -2.5911 0.3554 0.4025 C 0 0 0 0 0 0 -3.9562 0.0527 0.5638 C 0 0 0 0 0 0 -4.6123 0.4836 1.7538 C 0 0 0 0 0 0 -3.9265 1.2055 2.7461 C 0 0 0 0 0 0 -2.5531 1.5047 2.5706 C 0 0 0 0 0 0 -1.8066 2.2048 3.4941 O 0 0 0 0 0 0 -2.4477 2.6896 4.6636 C 0 0 0 0 0 0 -5.9239 0.0337 1.6152 N 0 0 0 0 0 0 -5.9521 -0.5892 0.4188 C 0 0 0 0 0 0 -4.8198 -0.6268 -0.2757 N 0 0 0 0 0 0 -6.9900 0.1815 2.5279 C 0 0 0 0 0 0 -8.2712 0.4260 2.1017 C 0 0 0 0 0 0 -9.1947 0.5390 3.1957 C 0 0 0 0 0 0 -8.6087 0.3630 4.4270 C 0 0 0 0 0 0 -6.8882 0.0860 4.2663 S 0 0 0 0 0 0 -9.1686 0.4242 5.7960 C 0 0 0 0 0 0 -10.1686 1.0817 6.0548 O 0 0 0 0 0 0 -8.5831 -0.3022 6.7437 N 0 0 0 0 0 0 -10.5186 0.7830 3.0049 O 0 0 0 0 0 0 -10.9974 1.0681 1.6959 C 0 0 0 0 0 0 -12.4780 1.4141 1.6782 C 0 0 0 0 0 0 -13.1945 1.5669 2.8871 C 0 0 0 0 0 0 -14.5645 1.8935 2.8671 C 0 0 0 0 0 0 -15.2279 2.0726 1.6386 C 0 0 0 0 0 0 -14.5186 1.9268 0.4310 C 0 0 0 0 0 0 -13.1483 1.6006 0.4470 C 0 0 0 0 0 0 -12.2230 1.4205 -1.2099 Br 0 0 0 0 0 0 0.1725 -0.0879 0.0261 H 0 0 0 0 0 0 1.1955 1.3322 0.2069 H 0 0 0 0 0 0 -0.2641 1.4450 -0.7691 H 0 0 0 0 0 0 -2.1194 0.0166 -0.5034 H 0 0 0 0 0 0 -4.4665 1.5218 3.6206 H 0 0 0 0 0 0 -1.7229 3.2315 5.2709 H 0 0 0 0 0 0 -3.2547 3.3813 4.4181 H 0 0 0 0 0 0 -2.8406 1.8726 5.2701 H 0 0 0 0 0 0 -6.8506 -1.0545 0.0375 H 0 0 0 0 0 0 -8.5523 0.5304 1.0648 H 0 0 0 0 0 0 -7.7795 -0.8716 6.5376 H 0 0 0 0 0 0 -8.9876 -0.2717 7.6662 H 0 0 0 0 0 0 -10.4502 1.9108 1.2702 H 0 0 0 0 0 0 -10.8421 0.1979 1.0564 H 0 0 0 0 0 0 -12.6970 1.4366 3.8387 H 0 0 0 0 0 0 -15.1036 2.0077 3.7971 H 0 0 0 0 0 0 -16.2787 2.3238 1.6225 H 0 0 0 0 0 0 -15.0244 2.0669 -0.5130 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 13 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 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 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 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC03939513 > 4.93882 > 6.49026e-05 > 1 $$$$ ZINC03939514 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 0.0786 1.3200 -0.0980 C 0 0 0 0 0 0 -0.5409 1.7683 1.0976 O 0 0 0 0 0 0 -0.0554 1.3121 2.3049 C 0 0 0 0 0 0 1.0393 0.4173 2.4166 C 0 0 0 0 0 0 1.4932 -0.0145 3.6771 C 0 0 0 0 0 0 0.8299 0.4715 4.8417 C 0 0 0 0 0 0 -0.2611 1.3529 4.7474 C 0 0 0 0 0 0 -0.7085 1.7787 3.4725 C 0 0 0 0 0 0 -1.7677 2.6419 3.2912 O 0 0 0 0 0 0 -2.4765 3.1016 4.4315 C 0 0 0 0 0 0 1.5048 -0.1242 5.9054 N 0 0 0 0 0 0 2.4602 -0.8823 5.3288 C 0 0 0 0 0 0 2.5262 -0.8746 4.0017 N 0 0 0 0 0 0 1.2574 0.0368 7.2853 C 0 0 0 0 0 0 1.3592 -1.0153 8.1604 C 0 0 0 0 0 0 1.0668 -0.6273 9.5118 C 0 0 0 0 0 0 0.7657 0.7078 9.6445 C 0 0 0 0 0 0 0.8035 1.5147 8.0921 S 0 0 0 0 0 0 0.3789 1.5122 10.8249 C 0 0 0 0 0 0 -0.1748 1.0092 11.7940 O 0 0 0 0 0 0 0.6955 2.8039 10.8318 N 0 0 0 0 0 0 1.1055 -1.5111 10.5446 O 0 0 0 0 0 0 1.3021 -2.8941 10.2762 C 0 0 0 0 0 0 1.2216 -3.7501 11.5308 C 0 0 0 0 0 0 0.8499 -3.1658 12.7688 C 0 0 0 0 0 0 0.7845 -3.9951 13.8989 C 0 0 0 0 0 0 1.0668 -5.3424 13.8265 C 0 0 0 0 0 0 1.4330 -5.9526 12.6177 C 0 0 0 0 0 0 1.5079 -5.1429 11.4613 C 0 0 0 0 0 0 1.9519 -5.8788 9.9615 Cl 0 0 0 0 0 0 0.9272 -5.9040 15.0542 O 0 0 0 0 0 0 0.5420 -4.8601 15.9120 C 0 0 0 0 0 0 0.4585 -3.6680 15.1745 O 0 0 0 0 0 0 0.0027 0.2371 -0.2041 H 0 0 0 0 0 0 1.1274 1.6167 -0.1386 H 0 0 0 0 0 0 -0.4245 1.7708 -0.9533 H 0 0 0 0 0 0 1.5587 0.0375 1.5541 H 0 0 0 0 0 0 -0.7387 1.6820 5.6529 H 0 0 0 0 0 0 -3.2868 3.7557 4.1099 H 0 0 0 0 0 0 -2.9215 2.2736 4.9848 H 0 0 0 0 0 0 -1.8314 3.6781 5.0956 H 0 0 0 0 0 0 3.1578 -1.4654 5.9140 H 0 0 0 0 0 0 1.6201 -2.0205 7.8666 H 0 0 0 0 0 0 1.1786 3.2233 10.0553 H 0 0 0 0 0 0 0.4490 3.3354 11.6518 H 0 0 0 0 0 0 0.5462 -3.2514 9.5749 H 0 0 0 0 0 0 2.2856 -3.0398 9.8265 H 0 0 0 0 0 0 0.6190 -2.1130 12.8535 H 0 0 0 0 0 0 1.6490 -7.0094 12.5744 H 0 0 0 0 0 0 -0.4302 -5.0864 16.3518 H 0 0 0 0 0 0 1.2797 -4.7472 16.7074 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 13 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 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 43 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 19 20 2 0 0 0 19 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 33 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC03939514 > 12.2384 > 8.15377e-05 > 1 $$$$ ZINC03950021 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3164 -5.9204 -1.0480 C 0 0 0 0 0 0 0.7172 -5.2788 -2.2362 C 0 0 0 0 0 0 0.1148 -4.0650 -2.6199 C 0 0 0 0 0 0 -0.8883 -3.4891 -1.8138 C 0 0 0 0 0 0 -1.4887 -2.2725 -2.1928 C 0 0 0 0 0 0 -2.4707 -1.6884 -1.3689 C 0 0 0 0 0 0 -2.8959 -2.3403 -0.1947 C 0 0 0 0 0 0 -2.3030 -3.5615 0.1845 C 0 0 0 0 0 0 -1.2937 -4.1346 -0.6180 C 0 0 0 0 0 0 -0.6879 -5.3507 -0.2406 C 0 0 0 0 0 0 -3.2137 -0.1206 -1.8319 S 0 0 0 0 0 0 -4.5562 -0.0658 -1.2340 O 0 0 0 0 0 0 -3.0635 0.0561 -3.2834 O 0 0 0 0 0 0 -2.2383 1.0910 -1.0169 N 0 0 1 0 0 0 -2.5484 1.3966 0.3976 C 0 0 0 0 0 0 -1.6230 0.6286 1.3600 C 0 0 0 0 0 0 -0.1457 0.8587 1.0250 C 0 0 0 0 0 0 0.1227 0.5567 -0.4557 C 0 0 0 0 0 0 -0.8190 1.3743 -1.3697 C 0 0 1 0 0 0 -0.6516 2.4250 -1.1278 H 0 0 0 0 0 0 -0.5204 1.2527 -2.8799 C 0 0 0 0 0 0 0.8362 1.6497 -3.2210 N 0 0 0 0 0 0 1.9171 0.8305 -3.3907 C 0 0 0 0 0 0 1.7596 -0.4642 -3.1587 N 0 0 0 0 0 0 2.8455 -1.2422 -3.3163 C 0 0 0 0 0 0 4.0831 -0.7140 -3.7079 C 0 0 0 0 0 0 4.1157 0.6712 -3.9228 C 0 0 0 0 0 0 3.0249 1.4444 -3.7585 N 0 0 0 0 0 0 5.6229 -1.8098 -3.9327 Br 0 0 0 0 0 0 0.7778 -6.8529 -0.7564 H 0 0 0 0 0 0 1.4850 -5.7200 -2.8553 H 0 0 0 0 0 0 0.4243 -3.5777 -3.5335 H 0 0 0 0 0 0 -1.1963 -1.7839 -3.1087 H 0 0 0 0 0 0 -3.6699 -1.8919 0.4112 H 0 0 0 0 0 0 -2.6259 -4.0530 1.0907 H 0 0 0 0 0 0 -0.9900 -5.8529 0.6670 H 0 0 0 0 0 0 -2.4313 2.4696 0.5535 H 0 0 0 0 0 0 -3.5934 1.1806 0.6201 H 0 0 0 0 0 0 -1.8214 0.9401 2.3862 H 0 0 0 0 0 0 -1.8410 -0.4364 1.3258 H 0 0 0 0 0 0 0.4873 0.2360 1.6578 H 0 0 0 0 0 0 0.1206 1.8944 1.2396 H 0 0 0 0 0 0 0.0185 -0.5095 -0.6514 H 0 0 0 0 0 0 1.1633 0.7993 -0.6690 H 0 0 0 0 0 0 -0.6669 0.2375 -3.2342 H 0 0 0 0 0 0 -1.2099 1.8800 -3.4459 H 0 0 0 0 0 0 1.0021 2.6148 -3.4551 H 0 0 0 0 0 0 2.7233 -2.2983 -3.1269 H 0 0 0 0 0 0 5.0260 1.1668 -4.2261 H 0 0 0 0 0 0 1 10 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 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 M END > ZINC03950021 > 19_S_14_21_18_20 > -121.249 > 8.98751e-05 > 1 > 14_S_11_19_15 > 19_S_14_21_18_20 $$$$ ZINC03962159 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.7620 -1.1414 4.1978 C 0 0 0 0 0 0 7.1412 -1.3584 2.7459 C 0 0 0 0 0 0 6.0951 -1.1909 1.7178 C 0 0 0 0 0 0 4.7566 -0.8464 2.0268 C 0 0 0 0 0 0 3.7943 -0.6846 1.0079 C 0 0 0 0 0 0 4.1761 -0.8905 -0.3375 C 0 0 0 0 0 0 5.5036 -1.2369 -0.6493 C 0 0 0 0 0 0 6.4652 -1.3870 0.3741 C 0 0 0 0 0 0 7.8674 -1.7555 0.0335 C 0 0 0 0 0 0 8.2377 -1.9398 -1.1241 O 0 0 0 0 0 0 8.7505 -1.8890 1.0980 O 0 0 0 0 0 0 8.3449 -1.6750 2.4698 N 0 0 0 0 0 0 2.4711 -0.3543 1.4053 N 0 0 0 0 0 0 1.4692 0.2122 0.7073 C 0 0 0 0 0 0 1.5353 0.4797 -0.4915 O 0 0 0 0 0 0 0.1618 0.4579 1.5081 C 0 0 2 0 0 0 -1.0499 0.0376 0.6005 C 0 0 0 0 0 0 -2.5433 0.1970 1.0490 C 0 0 0 0 0 0 -3.4120 -0.5486 0.0101 C 0 0 0 0 0 0 -2.7845 -0.5318 2.3902 C 0 0 0 0 0 0 -3.0084 1.6710 1.0411 C 0 0 0 0 0 0 -2.8289 2.4604 -0.1282 C 0 0 0 0 0 0 -3.2472 3.8110 -0.1887 C 0 0 0 0 0 0 -3.8731 4.4163 0.9193 C 0 0 0 0 0 0 -4.0669 3.6315 2.0636 C 0 0 0 0 0 0 -3.6603 2.3099 2.1279 C 0 0 0 0 0 0 -3.9908 1.8210 3.3537 O 0 0 0 0 0 0 -4.5903 2.8732 4.0593 C 0 0 0 0 0 0 -4.6488 4.0004 3.2320 O 0 0 0 0 0 0 0.1406 1.9427 1.9969 C 0 0 0 0 0 0 1.2914 2.2462 2.6054 F 0 0 0 0 0 0 -0.0012 2.7852 0.9735 F 0 0 0 0 0 0 -0.8364 2.1572 2.8753 F 0 0 0 0 0 0 0.1916 -0.4149 2.6449 O 0 0 0 0 0 0 5.9890 -1.8481 4.4994 H 0 0 0 0 0 0 7.6243 -1.2885 4.8495 H 0 0 0 0 0 0 6.3980 -0.1250 4.3483 H 0 0 0 0 0 0 4.4574 -0.6929 3.0527 H 0 0 0 0 0 0 3.4690 -0.7957 -1.1486 H 0 0 0 0 0 0 5.7823 -1.3890 -1.6832 H 0 0 0 0 0 0 2.2278 -0.4738 2.3810 H 0 0 0 0 0 0 -0.9413 0.5386 -0.3607 H 0 0 0 0 0 0 -0.8964 -1.0138 0.3530 H 0 0 0 0 0 0 -3.1837 -1.6145 -0.0221 H 0 0 0 0 0 0 -4.4734 -0.4528 0.2441 H 0 0 0 0 0 0 -3.2707 -0.1612 -0.9992 H 0 0 0 0 0 0 -2.2833 -0.0378 3.2225 H 0 0 0 0 0 0 -3.8464 -0.5761 2.6352 H 0 0 0 0 0 0 -2.4291 -1.5615 2.3583 H 0 0 0 0 0 0 -2.3653 2.0401 -1.0074 H 0 0 0 0 0 0 -3.0871 4.3828 -1.0912 H 0 0 0 0 0 0 -4.1976 5.4458 0.8904 H 0 0 0 0 0 0 -5.5981 2.5862 4.3610 H 0 0 0 0 0 0 -3.9970 3.1015 4.9455 H 0 0 0 0 0 0 -0.1208 -1.2593 2.3595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 55 1 0 0 0 M END > ZINC03962159 > 16_R_34_30_14_17 > 80.4517 > 5.51626e-05 > 1 > 16_R_34_30_14_17 $$$$ ZINC03962161 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.3514 -4.0671 6.8468 C 0 0 0 0 0 0 0.2901 -4.6650 5.9108 C 0 0 0 0 0 0 -0.9474 -3.7835 5.7949 C 0 0 0 0 0 0 -1.0281 -2.7875 4.7032 C 0 0 0 0 0 0 0.0444 -2.5067 3.8207 C 0 0 0 0 0 0 -0.0870 -1.5495 2.7929 C 0 0 0 0 0 0 -1.3160 -0.8682 2.6418 C 0 0 0 0 0 0 -2.3789 -1.1279 3.5257 C 0 0 0 0 0 0 -2.2361 -2.0775 4.5613 C 0 0 0 0 0 0 -3.3577 -2.3147 5.5115 C 0 0 0 0 0 0 -4.4418 -1.7442 5.4089 O 0 0 0 0 0 0 -3.1101 -3.1983 6.5530 O 0 0 0 0 0 0 -1.8884 -3.9668 6.6364 N 0 0 0 0 0 0 1.0364 -1.3451 1.9474 N 0 0 0 0 0 0 1.2985 -0.3825 1.0465 C 0 0 0 0 0 0 0.5684 0.5840 0.8326 O 0 0 0 0 0 0 2.6601 -0.5219 0.3195 C 0 0 2 0 0 0 3.5040 0.7522 0.6700 C 0 0 0 0 0 0 4.9352 1.0147 0.0858 C 0 0 0 0 0 0 5.5018 2.2495 0.8249 C 0 0 0 0 0 0 5.8840 -0.1483 0.4570 C 0 0 0 0 0 0 4.9057 1.3710 -1.4206 C 0 0 0 0 0 0 4.0662 2.4283 -1.8510 C 0 0 0 0 0 0 4.0041 2.8087 -3.2055 C 0 0 0 0 0 0 4.7904 2.1505 -4.1692 C 0 0 0 0 0 0 5.6584 1.1043 -3.7941 C 0 0 0 0 0 0 5.6999 0.7394 -2.4183 C 0 0 0 0 0 0 6.6095 -0.2943 -2.2765 O 0 0 0 0 0 0 7.1178 -0.5681 -3.5156 C 0 0 0 0 0 0 6.5795 0.2458 -4.4796 C 0 0 0 0 0 0 2.4229 -0.7757 -1.2015 C 0 0 0 0 0 0 1.9490 0.3005 -1.8268 F 0 0 0 0 0 0 3.5611 -1.1599 -1.7790 F 0 0 0 0 0 0 1.5445 -1.7662 -1.3747 F 0 0 0 0 0 0 3.3381 -1.6701 0.8464 O 0 0 0 0 0 0 1.7098 -3.1040 6.4816 H 0 0 0 0 0 0 0.9518 -3.9152 7.8507 H 0 0 0 0 0 0 2.2119 -4.7309 6.9323 H 0 0 0 0 0 0 -0.0161 -5.6344 6.3073 H 0 0 0 0 0 0 0.7048 -4.8869 4.9290 H 0 0 0 0 0 0 0.9905 -3.0139 3.9279 H 0 0 0 0 0 0 -1.4704 -0.1397 1.8596 H 0 0 0 0 0 0 -3.3081 -0.5871 3.4082 H 0 0 0 0 0 0 1.8142 -1.9930 2.0107 H 0 0 0 0 0 0 2.8877 1.6275 0.4662 H 0 0 0 0 0 0 3.5978 0.7576 1.7575 H 0 0 0 0 0 0 5.6014 2.0706 1.8963 H 0 0 0 0 0 0 6.4913 2.5149 0.4494 H 0 0 0 0 0 0 4.8692 3.1298 0.7094 H 0 0 0 0 0 0 5.6549 -1.0667 -0.0798 H 0 0 0 0 0 0 6.9238 0.0993 0.2389 H 0 0 0 0 0 0 5.8356 -0.3754 1.5228 H 0 0 0 0 0 0 3.4516 2.9698 -1.1468 H 0 0 0 0 0 0 3.3465 3.6134 -3.5055 H 0 0 0 0 0 0 4.7340 2.4494 -5.2048 H 0 0 0 0 0 0 7.8487 -1.3644 -3.5487 H 0 0 0 0 0 0 6.7964 0.2502 -5.5368 H 0 0 0 0 0 0 4.0549 -1.8399 0.2483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 13 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 41 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 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 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 35 58 1 0 0 0 M END > ZINC03962161 > 17_R_35_31_15_18 > 74.7707 > 0.000100993 > 1 > 17_R_35_31_15_18 $$$$ ZINC03968624 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.1065 2.2487 0.8813 C 0 0 0 0 0 0 -3.7773 1.0143 0.2624 O 0 0 0 0 0 0 -2.4484 0.6578 0.1675 C 0 0 0 0 0 0 -1.3868 1.4491 0.6702 C 0 0 0 0 0 0 -0.0533 1.0223 0.5387 C 0 0 0 0 0 0 0.2492 -0.1990 -0.0947 C 0 0 0 0 0 0 -0.8078 -0.9878 -0.5947 C 0 0 0 0 0 0 -2.1562 -0.5690 -0.4714 C 0 0 0 0 0 0 -3.2278 -1.2982 -0.9443 O 0 0 0 0 0 0 -2.9745 -2.5017 -1.6530 C 0 0 0 0 0 0 1.6323 -0.6477 -0.2236 C 0 0 0 0 0 0 2.7806 0.0004 -0.5987 C 0 0 0 0 0 0 3.7767 -1.0204 -0.5184 C 0 0 0 0 0 0 3.3024 -2.1770 -0.0852 N 0 0 0 0 0 0 1.9882 -1.9415 0.0854 N 0 0 0 0 0 0 1.3562 -2.6549 0.4268 H 0 0 0 0 0 0 2.9256 1.3993 -1.0347 C 0 0 0 0 0 0 3.8921 2.1862 -0.7105 N 0 0 0 0 0 0 4.8096 1.7752 0.2013 N 0 0 0 0 0 0 5.8755 2.4922 0.5852 C 0 0 0 0 0 0 6.1582 3.6008 0.1347 O 0 0 0 0 0 0 6.7241 1.8213 1.6257 C 0 0 0 0 0 0 7.1956 0.5084 1.3866 C 0 0 0 0 0 0 8.0061 -0.1484 2.3319 C 0 0 0 0 0 0 8.3573 0.5040 3.5271 C 0 0 0 0 0 0 7.8960 1.8104 3.7738 C 0 0 0 0 0 0 7.0825 2.4752 2.8337 C 0 0 0 0 0 0 6.4093 4.3976 3.3374 I 0 0 0 0 0 0 -3.7875 2.2698 1.9242 H 0 0 0 0 0 0 -3.6652 3.0924 0.3491 H 0 0 0 0 0 0 -5.1884 2.3801 0.8659 H 0 0 0 0 0 0 -1.5692 2.3906 1.1647 H 0 0 0 0 0 0 0.7404 1.6383 0.9369 H 0 0 0 0 0 0 -0.5602 -1.9154 -1.0861 H 0 0 0 0 0 0 -2.3699 -2.3218 -2.5429 H 0 0 0 0 0 0 -2.4807 -3.2406 -1.0207 H 0 0 0 0 0 0 -3.9217 -2.9303 -1.9806 H 0 0 0 0 0 0 4.8286 -0.9523 -0.7575 H 0 0 0 0 0 0 2.1407 1.7984 -1.6783 H 0 0 0 0 0 0 4.6294 0.8878 0.6444 H 0 0 0 0 0 0 6.9521 0.0027 0.4631 H 0 0 0 0 0 0 8.3651 -1.1492 2.1368 H 0 0 0 0 0 0 8.9816 0.0050 4.2543 H 0 0 0 0 0 0 8.1636 2.3091 4.6940 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03968624 > 34.7832 > 9.49039e-05 > 1 $$$$ ZINC03968624 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9856 2.3361 0.8575 C 0 0 0 0 0 0 -3.6993 1.0789 0.2645 O 0 0 0 0 0 0 -2.3804 0.6918 0.1447 C 0 0 0 0 0 0 -1.2890 1.4827 0.5807 C 0 0 0 0 0 0 0.0326 1.0266 0.4257 C 0 0 0 0 0 0 0.2924 -0.2244 -0.1696 C 0 0 0 0 0 0 -0.7947 -1.0151 -0.5975 C 0 0 0 0 0 0 -2.1311 -0.5684 -0.4458 C 0 0 0 0 0 0 -3.2297 -1.2996 -0.8491 O 0 0 0 0 0 0 -3.0189 -2.5950 -1.3897 C 0 0 0 0 0 0 1.6690 -0.7055 -0.3479 C 0 0 0 0 0 0 2.8488 0.0181 -0.7195 C 0 0 0 0 0 0 3.8317 -0.9362 -0.7364 C 0 0 0 0 0 0 3.2455 -2.1246 -0.3772 N 0 0 0 0 0 0 1.9292 -1.9925 -0.1406 N 0 0 0 0 0 0 3.7115 -3.0214 -0.3081 H 0 0 0 0 0 0 2.9704 1.4400 -1.0827 C 0 0 0 0 0 0 3.9160 2.2294 -0.7058 N 0 0 0 0 0 0 4.8126 1.8006 0.2175 N 0 0 0 0 0 0 5.8523 2.5221 0.6601 C 0 0 0 0 0 0 6.1415 3.6427 0.2455 O 0 0 0 0 0 0 6.6704 1.8364 1.7144 C 0 0 0 0 0 0 7.2071 0.5555 1.4439 C 0 0 0 0 0 0 7.9926 -0.1121 2.4031 C 0 0 0 0 0 0 8.2506 0.4977 3.6439 C 0 0 0 0 0 0 7.7235 1.7726 3.9216 C 0 0 0 0 0 0 6.9362 2.4481 2.9671 C 0 0 0 0 0 0 6.1604 4.3205 3.5094 I 0 0 0 0 0 0 -3.6302 2.3813 1.8878 H 0 0 0 0 0 0 -3.5485 3.1557 0.2857 H 0 0 0 0 0 0 -5.0650 2.4864 0.8751 H 0 0 0 0 0 0 -1.4393 2.4461 1.0422 H 0 0 0 0 0 0 0.8462 1.6428 0.7790 H 0 0 0 0 0 0 -0.5724 -1.9711 -1.0456 H 0 0 0 0 0 0 -2.4399 -2.5519 -2.3130 H 0 0 0 0 0 0 -2.5162 -3.2487 -0.6756 H 0 0 0 0 0 0 -3.9825 -3.0457 -1.6265 H 0 0 0 0 0 0 4.8795 -0.8682 -0.9934 H 0 0 0 0 0 0 2.1864 1.8526 -1.7192 H 0 0 0 0 0 0 4.6186 0.9048 0.6364 H 0 0 0 0 0 0 7.0361 0.0880 0.4850 H 0 0 0 0 0 0 8.4062 -1.0866 2.1851 H 0 0 0 0 0 0 8.8556 -0.0087 4.3824 H 0 0 0 0 0 0 7.9206 2.2391 4.8760 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 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 38 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 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 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M END > ZINC03968624 > 35.6671 > 8.11518e-05 > 1 $$$$ ZINC03969113 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0598 6.8526 4.6293 C 0 0 0 0 0 0 1.2141 7.1329 3.8493 O 0 0 0 0 0 0 1.7766 6.0999 3.1266 C 0 0 0 0 0 0 1.2752 4.7770 3.1000 C 0 0 0 0 0 0 1.9276 3.7904 2.3398 C 0 0 0 0 0 0 3.0757 4.1120 1.5951 C 0 0 0 0 0 0 3.5796 5.4335 1.5838 C 0 0 0 0 0 0 2.9260 6.4136 2.3725 C 0 0 0 0 0 0 3.3690 7.7024 2.4340 O 0 0 0 0 0 0 4.7903 5.7873 0.8051 C 0 0 0 0 0 0 5.0887 5.3926 -0.3877 N 0 0 0 0 0 0 4.1887 4.6837 -1.1140 N 0 0 0 0 0 0 4.4272 4.1013 -2.2975 C 0 0 0 0 0 0 5.4970 4.1935 -2.8989 O 0 0 0 0 0 0 3.2633 3.2860 -2.8800 C 0 0 1 0 0 0 2.7755 3.8967 -3.6411 H 0 0 0 0 0 0 3.7407 1.9592 -3.5033 C 0 0 0 0 0 0 2.6306 1.2671 -4.0679 O 0 0 0 0 0 0 1.5276 1.1957 -3.2494 C 0 0 0 0 0 0 0.5266 0.2489 -3.5388 C 0 0 0 0 0 0 -0.6050 0.1317 -2.7062 C 0 0 0 0 0 0 -1.6023 -0.8245 -2.9891 C 0 0 0 0 0 0 -2.7266 -0.9421 -2.1487 C 0 0 0 0 0 0 -2.8572 -0.1057 -1.0229 C 0 0 0 0 0 0 -1.8648 0.8519 -0.7361 C 0 0 0 0 0 0 -0.7384 0.9752 -1.5756 C 0 0 0 0 0 0 0.2550 1.9347 -1.2959 C 0 0 0 0 0 0 1.3810 2.0573 -2.1318 C 0 0 0 0 0 0 2.3256 3.0105 -1.8320 O 0 0 0 0 0 0 1.2519 2.0132 2.3180 Br 0 0 0 0 0 0 -0.2591 7.7610 5.1404 H 0 0 0 0 0 0 -0.7709 6.5168 4.0069 H 0 0 0 0 0 0 0.2664 6.1012 5.3927 H 0 0 0 0 0 0 0.3979 4.4892 3.6584 H 0 0 0 0 0 0 3.5730 3.3276 1.0426 H 0 0 0 0 0 0 2.7952 8.2008 3.0020 H 0 0 0 0 0 0 5.4945 6.4618 1.2940 H 0 0 0 0 0 0 3.2764 4.5488 -0.7027 H 0 0 0 0 0 0 4.2262 1.3284 -2.7568 H 0 0 0 0 0 0 4.4699 2.1408 -4.2938 H 0 0 0 0 0 0 0.6416 -0.3953 -4.3978 H 0 0 0 0 0 0 -1.5087 -1.4721 -3.8488 H 0 0 0 0 0 0 -3.4884 -1.6765 -2.3672 H 0 0 0 0 0 0 -3.7190 -0.1993 -0.3781 H 0 0 0 0 0 0 -1.9717 1.4879 0.1306 H 0 0 0 0 0 0 0.1552 2.5840 -0.4396 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 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 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 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 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 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03969113 > 15_R_29_13_17_16 > 28.3646 > 0.000132661 > 1 > 15_R_29_13_17_16 $$$$ ZINC03969114 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -10.9052 -0.8411 5.7995 C 0 0 0 0 0 0 -10.8700 -0.7496 4.3819 O 0 0 0 0 0 0 -9.8714 0.0086 3.8042 C 0 0 0 0 0 0 -8.8744 0.7035 4.5290 C 0 0 0 0 0 0 -7.9051 1.4601 3.8471 C 0 0 0 0 0 0 -7.9141 1.5253 2.4431 C 0 0 0 0 0 0 -8.8817 0.8146 1.6956 C 0 0 0 0 0 0 -9.8680 0.0751 2.3957 C 0 0 0 0 0 0 -10.8507 -0.6122 1.7453 O 0 0 0 0 0 0 -8.8989 0.8664 0.2142 C 0 0 0 0 0 0 -7.8795 0.8030 -0.5761 N 0 0 0 0 0 0 -6.6447 0.5545 -0.0728 N 0 0 0 0 0 0 -5.5078 0.4958 -0.7803 C 0 0 0 0 0 0 -5.4561 0.6233 -2.0029 O 0 0 0 0 0 0 -4.2280 0.2666 0.0353 C 0 0 2 0 0 0 -3.5826 1.1348 -0.1073 H 0 0 0 0 0 0 -3.4889 -1.0106 -0.4066 C 0 0 0 0 0 0 -2.2807 -1.1513 0.3369 O 0 0 0 0 0 0 -2.4063 -0.9298 1.6894 C 0 0 0 0 0 0 -1.3707 -1.3497 2.5458 C 0 0 0 0 0 0 -1.4707 -1.1478 3.9376 C 0 0 0 0 0 0 -0.4356 -1.5731 4.7958 C 0 0 0 0 0 0 -0.5417 -1.3688 6.1856 C 0 0 0 0 0 0 -1.6817 -0.7387 6.7217 C 0 0 0 0 0 0 -2.7188 -0.3119 5.8694 C 0 0 0 0 0 0 -2.6178 -0.5151 4.4776 C 0 0 0 0 0 0 -3.6511 -0.0875 3.6203 C 0 0 0 0 0 0 -3.5465 -0.2804 2.2299 C 0 0 0 0 0 0 -4.5670 0.1629 1.4229 O 0 0 0 0 0 0 -6.5728 2.3967 4.8289 Br 0 0 0 0 0 0 -9.9961 -1.2982 6.1929 H 0 0 0 0 0 0 -11.0458 0.1380 6.2596 H 0 0 0 0 0 0 -11.7446 -1.4685 6.0995 H 0 0 0 0 0 0 -8.8335 0.6799 5.6070 H 0 0 0 0 0 0 -7.1751 2.1376 1.9465 H 0 0 0 0 0 0 -11.3980 -1.0502 2.3847 H 0 0 0 0 0 0 -9.8818 0.9511 -0.2513 H 0 0 0 0 0 0 -6.5793 0.4028 0.9236 H 0 0 0 0 0 0 -4.1132 -1.8934 -0.2598 H 0 0 0 0 0 0 -3.2396 -0.9662 -1.4675 H 0 0 0 0 0 0 -0.5019 -1.8341 2.1255 H 0 0 0 0 0 0 0.4428 -2.0564 4.3933 H 0 0 0 0 0 0 0.2534 -1.6948 6.8405 H 0 0 0 0 0 0 -1.7601 -0.5810 7.7877 H 0 0 0 0 0 0 -3.5884 0.1735 6.2885 H 0 0 0 0 0 0 -4.5235 0.4021 4.0253 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 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 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 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 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 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 M END > ZINC03969114 > 15_S_29_13_17_16 > 28.6115 > 0.000121679 > 1 > 15_S_29_13_17_16 $$$$ ZINC03970300 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 2.1002 1.3645 0.8154 C 0 0 0 0 0 0 0.7771 1.8408 0.8563 C 0 0 0 0 0 0 -0.2819 0.9990 0.4711 C 0 0 0 0 0 0 -0.0114 -0.3152 0.0396 C 0 0 0 0 0 0 1.3143 -0.8049 -0.0249 C 0 0 0 0 0 0 2.3683 0.0511 0.3831 C 0 0 0 0 0 0 1.4696 -2.2093 -0.4946 C 0 0 0 0 0 0 0.3851 -2.9583 -0.8140 C 0 0 0 0 0 0 -0.9743 -2.4444 -0.7093 C 0 0 0 0 0 0 -1.0861 -1.1651 -0.3168 N 0 0 0 0 0 0 -1.9730 -3.1140 -0.9457 O 0 0 0 0 0 0 2.8136 -2.7577 -0.6785 C 0 0 0 0 0 0 3.7772 -2.1467 -1.1374 O 0 0 0 0 0 0 2.9082 -4.0406 -0.2879 N 0 0 0 0 0 0 4.0418 -4.7757 -0.3743 N 0 0 0 0 0 0 4.0037 -5.9851 0.0587 C 0 0 0 0 0 0 5.1706 -6.8919 0.0331 C 0 0 0 0 0 0 4.9272 -8.2815 0.2461 C 0 0 0 0 0 0 6.0622 -9.1423 0.2606 C 0 0 0 0 0 0 7.3737 -8.7001 0.0659 C 0 0 0 0 0 0 7.5959 -7.3353 -0.1554 C 0 0 0 0 0 0 6.5092 -6.4299 -0.1732 C 0 0 0 0 0 0 6.7980 -5.1087 -0.3828 O 0 0 0 0 0 0 9.3827 -6.7312 -0.4230 Br 0 0 0 0 0 0 5.6702 -10.4447 0.4909 O 0 0 0 0 0 0 4.3161 -10.4133 0.6206 C 0 0 0 0 0 0 3.7935 -9.1578 0.4615 C 0 0 0 0 0 0 2.3112 -8.9088 0.5250 C 0 0 0 0 0 0 1.5057 -10.2249 0.4047 C 0 0 0 0 0 0 2.1053 -11.3849 1.2347 C 0 0 0 0 0 0 3.5748 -11.6805 0.8684 C 0 0 0 0 0 0 2.9157 2.0074 1.1151 H 0 0 0 0 0 0 0.5755 2.8494 1.1875 H 0 0 0 0 0 0 -1.2960 1.3687 0.5146 H 0 0 0 0 0 0 3.3978 -0.2745 0.3708 H 0 0 0 0 0 0 0.4948 -3.9597 -1.2031 H 0 0 0 0 0 0 -2.0225 -0.7991 -0.2542 H 0 0 0 0 0 0 2.1010 -4.4952 0.1095 H 0 0 0 0 0 0 3.0736 -6.3712 0.4731 H 0 0 0 0 0 0 8.1982 -9.3946 0.0841 H 0 0 0 0 0 0 6.0233 -4.5662 -0.4891 H 0 0 0 0 0 0 2.0640 -8.4245 1.4706 H 0 0 0 0 0 0 1.9944 -8.2304 -0.2676 H 0 0 0 0 0 0 0.4650 -10.0525 0.6824 H 0 0 0 0 0 0 1.4900 -10.5315 -0.6424 H 0 0 0 0 0 0 2.0607 -11.1015 2.2871 H 0 0 0 0 0 0 1.5032 -12.2886 1.1365 H 0 0 0 0 0 0 3.6109 -12.2910 -0.0345 H 0 0 0 0 0 0 4.0570 -12.2595 1.6568 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 10 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 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M END > ZINC03970300 > 6.60998 > 7.48195e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4114 -7.2721 -2.6259 C 0 0 0 0 0 0 1.5813 -6.4224 -2.1145 C 0 0 0 0 0 0 2.9455 -7.0782 -2.3884 C 0 0 0 0 0 0 4.1513 -6.2901 -1.8927 C 0 0 0 0 0 0 5.3731 -6.8641 -1.8334 C 0 0 0 0 0 0 6.5224 -6.0958 -1.3755 C 0 0 0 0 0 0 7.6631 -6.5421 -1.2873 O 0 0 0 0 0 0 6.2463 -4.8211 -1.0475 N 0 0 0 0 0 0 7.0152 -4.2511 -0.7396 H 0 0 0 0 0 0 4.9877 -4.2300 -1.1004 C 0 0 0 0 0 0 3.9804 -4.9544 -1.4985 N 0 0 0 0 0 0 5.0126 -2.8878 -0.6998 N 0 0 0 0 0 0 3.9814 -2.0968 -0.6165 C 0 0 0 0 0 0 4.1119 -0.7606 -0.2474 N 0 0 0 0 0 0 5.1571 0.0464 0.0263 C 0 0 0 0 0 0 6.2601 -0.4008 0.7871 C 0 0 0 0 0 0 7.3321 0.4682 1.0654 C 0 0 0 0 0 0 7.3135 1.7926 0.5910 C 0 0 0 0 0 0 6.1947 2.2584 -0.1473 C 0 0 0 0 0 0 5.1306 1.3808 -0.4320 C 0 0 0 0 0 0 6.1280 3.5559 -0.6027 O 0 0 0 0 0 0 7.0513 4.4447 0.0166 C 0 0 0 0 0 0 8.4405 3.7897 0.0655 C 0 0 0 0 0 0 8.3830 2.6138 0.8653 O 0 0 0 0 0 0 2.6575 -2.5078 -0.8602 N 0 0 0 0 0 0 1.5345 -1.7678 -0.9638 C 0 0 0 0 0 0 1.4964 -0.5347 -0.9225 O 0 0 0 0 0 0 0.2821 -2.5593 -1.1979 C 0 0 0 0 0 0 0.0430 -3.7615 -0.4925 C 0 0 0 0 0 0 -1.1456 -4.4870 -0.7077 C 0 0 0 0 0 0 -2.1043 -4.0160 -1.6242 C 0 0 0 0 0 0 -1.8819 -2.8100 -2.3152 C 0 0 0 0 0 0 -0.6962 -2.0800 -2.0965 C 0 0 0 0 0 0 -3.5504 -4.9148 -1.8959 Cl 0 0 0 0 0 0 0.4827 -7.4349 -3.7018 H 0 0 0 0 0 0 0.3882 -8.2480 -2.1402 H 0 0 0 0 0 0 -0.5434 -6.7832 -2.4314 H 0 0 0 0 0 0 1.4653 -6.2607 -1.0426 H 0 0 0 0 0 0 1.5376 -5.4411 -2.5892 H 0 0 0 0 0 0 3.0652 -7.2364 -3.4612 H 0 0 0 0 0 0 2.9684 -8.0671 -1.9275 H 0 0 0 0 0 0 5.5156 -7.8920 -2.1348 H 0 0 0 0 0 0 3.2580 -0.2170 -0.3733 H 0 0 0 0 0 0 6.2919 -1.4145 1.1589 H 0 0 0 0 0 0 8.1766 0.1163 1.6387 H 0 0 0 0 0 0 4.2932 1.7491 -1.0065 H 0 0 0 0 0 0 7.0877 5.3714 -0.5562 H 0 0 0 0 0 0 6.7061 4.6977 1.0201 H 0 0 0 0 0 0 8.7870 3.5390 -0.9381 H 0 0 0 0 0 0 9.1694 4.4753 0.4977 H 0 0 0 0 0 0 2.5171 -3.4946 -1.0314 H 0 0 0 0 0 0 0.7621 -4.1324 0.2241 H 0 0 0 0 0 0 -1.3239 -5.4079 -0.1717 H 0 0 0 0 0 0 -2.6233 -2.4442 -3.0105 H 0 0 0 0 0 0 -0.5347 -1.1498 -2.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 42 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 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -12.47 > 5.19942e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3767 -7.9317 -1.6054 C 0 0 0 0 0 0 1.6816 -7.2622 -1.1516 C 0 0 0 0 0 0 2.5309 -6.7549 -2.3264 C 0 0 0 0 0 0 3.8310 -6.1257 -1.8642 C 0 0 0 0 0 0 5.0088 -6.8760 -1.7755 C 0 0 0 0 0 0 6.1366 -6.1867 -1.3245 C 0 0 0 0 0 0 7.3258 -6.8343 -1.2042 O 0 0 0 0 0 0 6.0822 -4.8907 -1.0049 N 0 0 0 0 0 0 7.2760 -7.7340 -1.4720 H 0 0 0 0 0 0 4.9271 -4.2498 -1.1147 C 0 0 0 0 0 0 3.7866 -4.8269 -1.5188 N 0 0 0 0 0 0 4.9992 -2.8816 -0.7749 N 0 0 0 0 0 0 4.0283 -2.0162 -0.7634 C 0 0 0 0 0 0 4.2023 -0.6761 -0.4160 N 0 0 0 0 0 0 5.2576 0.1068 -0.1080 C 0 0 0 0 0 0 6.4123 -0.3985 0.5327 C 0 0 0 0 0 0 7.4871 0.4564 0.8421 C 0 0 0 0 0 0 7.4229 1.8243 0.5207 C 0 0 0 0 0 0 6.2559 2.3457 -0.0949 C 0 0 0 0 0 0 5.1889 1.4835 -0.4130 C 0 0 0 0 0 0 6.1439 3.6838 -0.3990 O 0 0 0 0 0 0 7.0924 4.5176 0.2577 C 0 0 0 0 0 0 8.4902 3.8879 0.1528 C 0 0 0 0 0 0 8.4955 2.6320 0.8218 O 0 0 0 0 0 0 2.7151 -2.3679 -1.0944 N 0 0 0 0 0 0 1.6089 -1.6127 -1.2058 C 0 0 0 0 0 0 1.5822 -0.3856 -1.0717 O 0 0 0 0 0 0 0.3683 -2.3703 -1.5826 C 0 0 0 0 0 0 0.1336 -3.6731 -1.0826 C 0 0 0 0 0 0 -1.0440 -4.3658 -1.4266 C 0 0 0 0 0 0 -1.9967 -3.7638 -2.2695 C 0 0 0 0 0 0 -1.7774 -2.4626 -2.7598 C 0 0 0 0 0 0 -0.6026 -1.7659 -2.4117 C 0 0 0 0 0 0 -3.4324 -4.6186 -2.6947 Cl 0 0 0 0 0 0 -0.2349 -7.2515 -2.1988 H 0 0 0 0 0 0 0.5765 -8.8144 -2.2138 H 0 0 0 0 0 0 -0.2169 -8.2498 -0.7477 H 0 0 0 0 0 0 2.2657 -7.9717 -0.5642 H 0 0 0 0 0 0 1.4549 -6.4314 -0.4836 H 0 0 0 0 0 0 1.9695 -6.0194 -2.9045 H 0 0 0 0 0 0 2.7563 -7.5738 -3.0102 H 0 0 0 0 0 0 5.0291 -7.9217 -2.0398 H 0 0 0 0 0 0 3.3613 -0.1176 -0.5481 H 0 0 0 0 0 0 6.4932 -1.4450 0.7905 H 0 0 0 0 0 0 8.3695 0.0581 1.3202 H 0 0 0 0 0 0 4.3152 1.8997 -0.8930 H 0 0 0 0 0 0 7.0824 5.5013 -0.2116 H 0 0 0 0 0 0 6.8060 4.6539 1.3016 H 0 0 0 0 0 0 8.7784 3.7535 -0.8908 H 0 0 0 0 0 0 9.2354 4.5364 0.6134 H 0 0 0 0 0 0 2.6124 -3.3550 -1.3212 H 0 0 0 0 0 0 0.8466 -4.1458 -0.4222 H 0 0 0 0 0 0 -1.2227 -5.3578 -1.0386 H 0 0 0 0 0 0 -2.5136 -1.9978 -3.3994 H 0 0 0 0 0 0 -0.4449 -0.7632 -2.7846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 42 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 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -97.4627 > 4.92049e-05 > 1 $$$$ ZINC03970541 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.6865 -6.6835 -5.3425 C 0 0 0 0 0 0 5.6700 -5.9782 -4.4369 C 0 0 0 0 0 0 5.0793 -6.9213 -3.3729 C 0 0 0 0 0 0 3.9879 -6.2837 -2.5266 C 0 0 0 0 0 0 2.8287 -6.8953 -2.2262 C 0 0 0 0 0 0 1.8357 -6.1893 -1.4172 C 0 0 0 0 0 0 0.7640 -6.7130 -1.1219 O 0 0 0 0 0 0 2.1560 -4.8910 -0.9965 N 0 0 0 0 0 0 5.0931 -4.5435 -2.3205 H 0 0 0 0 0 0 3.2922 -4.3254 -1.3132 C 0 0 0 0 0 0 4.2281 -4.9993 -2.0770 N 0 0 0 0 0 0 3.7181 -3.0378 -0.9587 N 0 0 0 0 0 0 3.0415 -2.1664 -0.2636 C 0 0 0 0 0 0 3.5428 -0.9023 0.0319 N 0 0 0 0 0 0 4.6612 -0.2269 -0.3016 C 0 0 0 0 0 0 5.9223 -0.8611 -0.3534 C 0 0 0 0 0 0 7.0746 -0.1280 -0.6948 C 0 0 0 0 0 0 6.9815 1.2455 -0.9848 C 0 0 0 0 0 0 5.7229 1.8965 -0.9043 C 0 0 0 0 0 0 4.5723 1.1550 -0.5731 C 0 0 0 0 0 0 5.5980 3.2450 -1.1523 O 0 0 0 0 0 0 6.8263 3.9634 -1.1268 C 0 0 0 0 0 0 7.8848 3.1984 -1.9365 C 0 0 0 0 0 0 8.1225 1.9323 -1.3314 O 0 0 0 0 0 0 1.7616 -2.4215 0.2548 N 0 0 0 0 0 0 0.8735 -1.5899 0.8332 C 0 0 0 0 0 0 1.0857 -0.3982 1.0790 O 0 0 0 0 0 0 -0.4187 -2.2391 1.2454 C 0 0 0 0 0 0 -0.9596 -3.3272 0.5170 C 0 0 0 0 0 0 -2.1769 -3.9155 0.9146 C 0 0 0 0 0 0 -2.8706 -3.4174 2.0333 C 0 0 0 0 0 0 -2.3487 -2.3267 2.7534 C 0 0 0 0 0 0 -1.1307 -1.7381 2.3584 C 0 0 0 0 0 0 -4.3605 -4.1387 2.5170 Cl 0 0 0 0 0 0 7.5257 -7.0751 -4.7667 H 0 0 0 0 0 0 6.2295 -7.5166 -5.8776 H 0 0 0 0 0 0 7.0886 -5.9949 -6.0865 H 0 0 0 0 0 0 4.8651 -5.5718 -5.0516 H 0 0 0 0 0 0 6.1587 -5.1262 -3.9636 H 0 0 0 0 0 0 5.8644 -7.2901 -2.7111 H 0 0 0 0 0 0 4.6640 -7.7996 -3.8701 H 0 0 0 0 0 0 2.6198 -7.8967 -2.5748 H 0 0 0 0 0 0 2.8587 -0.2866 0.4703 H 0 0 0 0 0 0 6.0110 -1.9151 -0.1336 H 0 0 0 0 0 0 8.0334 -0.6218 -0.7413 H 0 0 0 0 0 0 3.6204 1.6638 -0.5292 H 0 0 0 0 0 0 6.6647 4.9540 -1.5521 H 0 0 0 0 0 0 7.1529 4.1032 -0.0953 H 0 0 0 0 0 0 7.5591 3.0607 -2.9686 H 0 0 0 0 0 0 8.8200 3.7576 -1.9642 H 0 0 0 0 0 0 1.4306 -3.3702 0.1397 H 0 0 0 0 0 0 -0.4567 -3.7207 -0.3552 H 0 0 0 0 0 0 -2.5826 -4.7484 0.3587 H 0 0 0 0 0 0 -2.8850 -1.9407 3.6079 H 0 0 0 0 0 0 -0.7398 -0.8972 2.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 42 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 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03970541 > -0.910989 > 0.000113929 > 1 $$$$ ZINC03979835 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.2327 3.9653 0.4306 C 0 0 0 0 0 0 4.6542 4.3856 0.0639 C 0 0 0 0 0 0 5.0312 5.6777 -0.0945 C 0 0 0 0 0 0 4.1811 6.8785 -0.0414 C 0 0 0 0 0 0 4.6493 8.0162 0.6671 C 0 0 0 0 0 0 3.8729 9.1948 0.7505 C 0 0 0 0 0 0 2.6262 9.2031 0.1073 C 0 0 0 0 0 0 2.1647 8.1053 -0.5874 C 0 0 0 0 0 0 2.9180 6.9248 -0.6842 C 0 0 0 0 0 0 0.9437 8.3798 -1.1126 O 0 0 0 0 0 0 0.6459 9.6961 -0.7230 C 0 0 0 0 0 0 1.7099 10.2017 0.0422 O 0 0 0 0 0 0 5.7128 3.3866 -0.1384 C 0 0 0 0 0 0 5.7247 2.0923 -0.1340 N 0 0 0 0 0 0 4.5990 1.3176 -0.0070 N 0 0 0 0 0 0 4.3751 0.7358 1.2147 C 0 0 0 0 0 0 5.0482 0.9169 2.2340 O 0 0 0 0 0 0 3.2062 -0.1418 1.2572 C 0 0 0 0 0 0 2.4333 -0.3853 0.1863 C 0 0 0 0 0 0 1.3803 -1.2765 0.5574 C 0 0 0 0 0 0 0.2836 -1.8892 -0.0873 C 0 0 0 0 0 0 -0.5820 -2.7451 0.6217 C 0 0 0 0 0 0 -0.3680 -3.0053 1.9898 C 0 0 0 0 0 0 0.7172 -2.4093 2.6618 C 0 0 0 0 0 0 1.5800 -1.5556 1.9530 C 0 0 0 0 0 0 2.7089 -0.8401 2.3394 N 0 0 0 0 0 0 3.1471 -0.7954 3.2491 H 0 0 0 0 0 0 -2.0494 -3.5542 -0.2759 Br 0 0 0 0 0 0 2.7714 0.2357 -1.0300 N 0 0 0 0 0 0 2.2167 0.0597 -1.8547 H 0 0 0 0 0 0 3.8417 1.0631 -1.1409 C 0 0 0 0 0 0 4.0909 1.5613 -2.2379 O 0 0 0 0 0 0 3.2257 3.2191 1.2213 H 0 0 0 0 0 0 2.6580 4.7972 0.8348 H 0 0 0 0 0 0 2.6985 3.5841 -0.4395 H 0 0 0 0 0 0 6.0631 5.9069 -0.3263 H 0 0 0 0 0 0 5.6109 7.9853 1.1584 H 0 0 0 0 0 0 4.2231 10.0615 1.2908 H 0 0 0 0 0 0 2.5402 6.0825 -1.2440 H 0 0 0 0 0 0 0.5051 10.3165 -1.6089 H 0 0 0 0 0 0 -0.2684 9.7034 -0.1284 H 0 0 0 0 0 0 6.6766 3.8564 -0.3381 H 0 0 0 0 0 0 0.1043 -1.7014 -1.1340 H 0 0 0 0 0 0 -1.0418 -3.6644 2.5188 H 0 0 0 0 0 0 0.8800 -2.6095 3.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 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 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03979835 > 27.1467 > 7.48934e-05 > 1 $$$$ ZINC03979838 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 8.1919 1.6041 -0.2070 C 0 0 0 0 0 0 7.5376 2.9804 -0.2899 C 0 0 0 0 0 0 8.1893 4.1630 -0.1966 C 0 0 0 0 0 0 9.6398 4.3918 -0.0748 C 0 0 0 0 0 0 10.0888 5.4496 0.7595 C 0 0 0 0 0 0 11.4671 5.7136 0.9298 C 0 0 0 0 0 0 12.3782 4.8947 0.2466 C 0 0 0 0 0 0 11.9542 3.8654 -0.5663 C 0 0 0 0 0 0 10.5911 3.5848 -0.7499 C 0 0 0 0 0 0 13.0309 3.2392 -1.1056 O 0 0 0 0 0 0 14.1573 3.9079 -0.5987 C 0 0 0 0 0 0 13.7340 4.9473 0.2463 O 0 0 0 0 0 0 6.0965 3.0316 -0.4746 C 0 0 0 0 0 0 5.3273 2.0025 -0.5829 N 0 0 0 0 0 0 3.9783 2.1979 -0.7722 N 0 0 0 0 0 0 3.4892 1.9587 -2.0314 C 0 0 0 0 0 0 4.1649 1.6846 -3.0272 O 0 0 0 0 0 0 2.0369 2.0836 -2.1484 C 0 0 0 0 0 0 1.2429 2.4037 -1.1142 C 0 0 0 0 0 0 -0.1149 2.4455 -1.5567 C 0 0 0 0 0 0 -1.3734 2.7110 -0.9740 C 0 0 0 0 0 0 -2.5501 2.6589 -1.7469 C 0 0 0 0 0 0 -2.4916 2.3400 -3.1180 C 0 0 0 0 0 0 -1.2513 2.0701 -3.7290 C 0 0 0 0 0 0 -0.0783 2.1227 -2.9567 C 0 0 0 0 0 0 1.2592 1.9101 -3.2760 N 0 0 0 0 0 0 1.6625 1.6604 -4.1687 H 0 0 0 0 0 0 -4.2284 3.0225 -0.9317 Br 0 0 0 0 0 0 1.8441 2.6280 0.1376 N 0 0 0 0 0 0 1.2708 2.8685 0.9330 H 0 0 0 0 0 0 3.1857 2.5311 0.3180 C 0 0 0 0 0 0 3.6479 2.7655 1.4332 O 0 0 0 0 0 0 8.4476 1.2432 -1.2035 H 0 0 0 0 0 0 9.0979 1.6322 0.3980 H 0 0 0 0 0 0 7.5368 0.8673 0.2600 H 0 0 0 0 0 0 7.6167 5.0800 -0.2420 H 0 0 0 0 0 0 9.3702 6.0635 1.2827 H 0 0 0 0 0 0 11.8116 6.5156 1.5652 H 0 0 0 0 0 0 10.2903 2.7813 -1.4040 H 0 0 0 0 0 0 14.7752 3.2075 -0.0356 H 0 0 0 0 0 0 14.7395 4.3206 -1.4234 H 0 0 0 0 0 0 5.6830 4.0408 -0.5228 H 0 0 0 0 0 0 -1.4379 2.9562 0.0743 H 0 0 0 0 0 0 -3.4041 2.3041 -3.6963 H 0 0 0 0 0 0 -1.2082 1.8257 -4.7798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 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 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03979838 > 22.6492 > 8.9123e-05 > 1 $$$$ ZINC03986250 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.6882 3.0618 2.4540 C 0 0 0 0 0 0 -0.5611 1.5639 2.6528 C 0 0 0 0 0 0 0.4082 0.8271 1.8181 C 0 0 0 0 0 0 1.2163 1.4562 0.8406 C 0 0 0 0 0 0 2.1390 0.7070 0.0731 C 0 0 0 0 0 0 2.2314 -0.6840 0.2752 C 0 0 0 0 0 0 1.4288 -1.3148 1.2431 C 0 0 0 0 0 0 0.5185 -0.5620 2.0176 C 0 0 0 0 0 0 -0.3266 -1.2356 3.0418 C 0 0 0 0 0 0 -0.2639 -2.4452 3.2539 O 0 0 0 0 0 0 -1.2016 -0.4268 3.7561 O 0 0 0 0 0 0 -1.2927 0.9994 3.5317 N 0 0 0 0 0 0 2.9778 1.2762 -0.9196 N 0 0 0 0 0 0 3.3600 2.5484 -1.1189 C 0 0 0 0 0 0 2.9893 3.5010 -0.4333 O 0 0 0 0 0 0 4.3917 2.7427 -2.2524 C 0 0 2 0 0 0 5.6640 3.4942 -1.7433 C 0 0 0 0 0 0 6.6960 2.7838 -0.8209 C 0 0 1 0 0 0 7.4885 3.5263 -0.7088 H 0 0 0 0 0 0 6.2559 2.5873 0.6545 C 0 0 0 0 0 0 7.1781 1.6678 1.4689 C 0 0 0 0 0 0 6.8025 0.1845 1.3227 C 0 0 0 0 0 0 6.3698 -0.2192 -0.0959 C 0 0 0 0 0 0 7.3159 0.2625 -1.1810 C 0 0 0 0 0 0 7.4548 1.6391 -1.5148 C 0 0 0 0 0 0 8.3527 1.9979 -2.5474 C 0 0 0 0 0 0 9.0949 1.0248 -3.2400 C 0 0 0 0 0 0 8.9525 -0.3314 -2.9051 C 0 0 0 0 0 0 8.0680 -0.7074 -1.8794 C 0 0 0 0 0 0 3.7536 3.5446 -3.4282 C 0 0 0 0 0 0 3.4747 4.7996 -3.0738 F 0 0 0 0 0 0 4.6108 3.5862 -4.4525 F 0 0 0 0 0 0 2.6236 2.9713 -3.8479 F 0 0 0 0 0 0 4.7602 1.4630 -2.7779 O 0 0 0 0 0 0 0.2662 3.5534 2.6435 H 0 0 0 0 0 0 -1.0077 3.2848 1.4360 H 0 0 0 0 0 0 -1.4255 3.4834 3.1384 H 0 0 0 0 0 0 1.1214 2.5179 0.6779 H 0 0 0 0 0 0 2.9226 -1.2792 -0.3047 H 0 0 0 0 0 0 1.5133 -2.3827 1.3916 H 0 0 0 0 0 0 3.4679 0.6527 -1.5535 H 0 0 0 0 0 0 6.2080 3.8651 -2.6113 H 0 0 0 0 0 0 5.3375 4.4033 -1.2352 H 0 0 0 0 0 0 6.2083 3.5676 1.1308 H 0 0 0 0 0 0 5.2443 2.1980 0.7316 H 0 0 0 0 0 0 7.1249 1.9360 2.5247 H 0 0 0 0 0 0 8.2169 1.8288 1.1761 H 0 0 0 0 0 0 5.9953 -0.0606 2.0141 H 0 0 0 0 0 0 7.6563 -0.4212 1.6292 H 0 0 0 0 0 0 5.3762 0.1643 -0.3157 H 0 0 0 0 0 0 6.2684 -1.3039 -0.1426 H 0 0 0 0 0 0 8.4860 3.0365 -2.8137 H 0 0 0 0 0 0 9.7784 1.3194 -4.0232 H 0 0 0 0 0 0 9.5234 -1.0832 -3.4307 H 0 0 0 0 0 0 7.9707 -1.7543 -1.6306 H 0 0 0 0 0 0 5.4382 1.6040 -3.4251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 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 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 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 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 34 56 1 0 0 0 M END > ZINC03986250 > 16_R_34_30_14_17 > 18_R_25_17_20_19 > 60.8148 > 0.000118839 > 1 > 16_R_34_30_14_17 > 18_R_25_17_20_19 $$$$ ZINC03993198 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5168 3.0012 -4.5499 C 0 0 0 0 0 0 -1.6805 3.3064 -5.2824 C 0 0 0 0 0 0 -2.5496 2.2781 -5.6899 C 0 0 0 0 0 0 -2.2566 0.9420 -5.3608 C 0 0 0 0 0 0 -1.0937 0.6343 -4.6283 C 0 0 0 0 0 0 -0.2084 1.6574 -4.2242 C 0 0 0 0 0 0 0.9352 1.2680 -3.4741 N 0 0 0 0 0 0 2.0700 1.9460 -3.2323 C 0 0 0 0 0 0 2.3175 3.0721 -3.6597 O 0 0 0 0 0 0 3.0980 1.2117 -2.3747 C 0 0 0 0 0 0 4.4118 2.0004 -2.1966 C 0 0 0 0 0 0 5.4375 1.2605 -1.3419 C 0 0 0 0 0 0 5.1982 0.1307 -0.9163 O 0 0 0 0 0 0 6.5791 1.9186 -1.0973 N 0 0 0 0 0 0 7.6084 1.4184 -0.3662 N 0 0 0 0 0 0 8.6513 2.1414 -0.1366 C 0 0 0 0 0 0 8.8232 3.5628 -0.4913 C 0 0 0 0 0 0 10.0378 3.9745 -1.1014 C 0 0 0 0 0 0 10.2523 5.3268 -1.4551 C 0 0 0 0 0 0 9.2302 6.2462 -1.1741 C 0 0 0 0 0 0 8.0546 5.8575 -0.5678 C 0 0 0 0 0 0 7.8177 4.5226 -0.2055 C 0 0 0 0 0 0 7.2479 6.9360 -0.4054 O 0 0 0 0 0 0 7.9557 8.0284 -0.9346 C 0 0 0 0 0 0 9.1986 7.5809 -1.4135 O 0 0 0 0 0 0 -4.2761 2.7340 -6.7767 I 0 0 0 0 0 0 0.1192 3.8180 -4.2434 H 0 0 0 0 0 0 -1.9071 4.3329 -5.5297 H 0 0 0 0 0 0 -2.9261 0.1536 -5.6716 H 0 0 0 0 0 0 -0.8874 -0.3982 -4.3869 H 0 0 0 0 0 0 0.9146 0.3312 -3.1039 H 0 0 0 0 0 0 2.6546 1.0088 -1.3988 H 0 0 0 0 0 0 3.3095 0.2454 -2.8351 H 0 0 0 0 0 0 4.8571 2.2046 -3.1712 H 0 0 0 0 0 0 4.2044 2.9654 -1.7321 H 0 0 0 0 0 0 6.7179 2.8432 -1.4770 H 0 0 0 0 0 0 9.4943 1.6578 0.3585 H 0 0 0 0 0 0 10.8112 3.2485 -1.3101 H 0 0 0 0 0 0 11.1705 5.6465 -1.9256 H 0 0 0 0 0 0 6.8970 4.2484 0.2895 H 0 0 0 0 0 0 7.3864 8.4730 -1.7520 H 0 0 0 0 0 0 8.1109 8.7764 -0.1560 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 8 9 2 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 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 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 18 38 1 0 0 0 19 20 1 0 0 0 19 39 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 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03993198 > 3.86982 > 0.000111459 > 1 $$$$ ZINC03993208 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5458 2.7250 -7.2950 C 0 0 0 0 0 0 -2.3730 2.2460 -6.4648 C 0 0 0 0 0 0 -2.1605 0.8678 -6.2652 C 0 0 0 0 0 0 -1.0708 0.4250 -5.4913 C 0 0 0 0 0 0 -0.1764 1.3506 -4.9119 C 0 0 0 0 0 0 -0.4023 2.7350 -5.1057 C 0 0 0 0 0 0 -1.4925 3.1771 -5.8796 C 0 0 0 0 0 0 0.8887 0.8217 -4.1315 N 0 0 0 0 0 0 2.0186 1.4142 -3.7096 C 0 0 0 0 0 0 2.3382 2.5758 -3.9564 O 0 0 0 0 0 0 2.9475 0.5310 -2.8791 C 0 0 0 0 0 0 4.2866 1.2179 -2.5403 C 0 0 0 0 0 0 5.2208 0.3316 -1.7215 C 0 0 0 0 0 0 4.8952 -0.8165 -1.4230 O 0 0 0 0 0 0 6.3846 0.8853 -1.3564 N 0 0 0 0 0 0 7.3454 0.2340 -0.6562 N 0 0 0 0 0 0 8.3914 0.8524 -0.2209 C 0 0 0 0 0 0 8.6960 2.2896 -0.1820 C 0 0 0 0 0 0 7.7827 3.2847 -0.2344 C 0 0 0 0 0 0 8.0898 4.6122 -0.0738 O 0 0 0 0 0 0 9.3733 4.9687 0.2706 C 0 0 0 0 0 0 9.6531 6.3323 0.4900 C 0 0 0 0 0 0 10.9523 6.7436 0.8451 C 0 0 0 0 0 0 11.9791 5.7914 0.9826 C 0 0 0 0 0 0 11.7086 4.4281 0.7654 C 0 0 0 0 0 0 10.4067 4.0104 0.4093 C 0 0 0 0 0 0 10.1108 2.5762 0.1761 C 0 0 0 0 0 0 10.9964 1.7216 0.2630 O 0 0 0 0 0 0 13.7329 6.3483 1.4620 Br 0 0 0 0 0 0 -4.4165 2.8852 -6.6589 H 0 0 0 0 0 0 -3.3092 3.6638 -7.7968 H 0 0 0 0 0 0 -3.8078 1.9930 -8.0595 H 0 0 0 0 0 0 -2.8323 0.1443 -6.7041 H 0 0 0 0 0 0 -0.9278 -0.6366 -5.3532 H 0 0 0 0 0 0 0.2419 3.4805 -4.6649 H 0 0 0 0 0 0 -1.6482 4.2372 -6.0178 H 0 0 0 0 0 0 0.8043 -0.1527 -3.8915 H 0 0 0 0 0 0 2.4307 0.2532 -1.9594 H 0 0 0 0 0 0 3.1365 -0.3920 -3.4293 H 0 0 0 0 0 0 4.7986 1.5037 -3.4602 H 0 0 0 0 0 0 4.0998 2.1355 -1.9807 H 0 0 0 0 0 0 6.6039 1.8291 -1.6364 H 0 0 0 0 0 0 9.1929 0.2139 0.1533 H 0 0 0 0 0 0 6.7194 3.1587 -0.3629 H 0 0 0 0 0 0 8.8664 7.0653 0.3851 H 0 0 0 0 0 0 11.1643 7.7894 1.0128 H 0 0 0 0 0 0 12.5056 3.7058 0.8733 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 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03993208 > -16.9153 > 7.7331e-05 > 1 $$$$ ZINC04000832 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.8736 2.2493 2.8612 C 0 0 0 0 0 0 -4.5356 0.8596 2.4293 C 0 0 0 0 0 0 -3.4756 0.2912 1.7663 C 0 0 0 0 0 0 -3.7836 -1.0977 1.6587 C 0 0 0 0 0 0 -4.9904 -1.2732 2.2726 C 0 0 0 0 0 0 -5.4600 -0.0907 2.7480 O 0 0 0 0 0 0 -2.3097 1.0601 1.2744 C 0 0 0 0 0 0 -2.3893 2.2626 1.0293 O 0 0 0 0 0 0 -1.1793 0.3439 1.1597 N 0 0 0 0 0 0 0.1028 0.7522 0.7034 C 0 0 0 0 0 0 0.5616 2.0900 0.7618 C 0 0 0 0 0 0 1.8484 2.4205 0.2963 C 0 0 0 0 0 0 2.6951 1.4246 -0.2360 C 0 0 0 0 0 0 2.2504 0.0870 -0.2669 C 0 0 0 0 0 0 0.9653 -0.2467 0.2035 C 0 0 0 0 0 0 4.0305 1.7743 -0.7614 C 0 0 0 0 0 0 4.2094 2.5472 -1.7790 N 0 0 0 0 0 0 3.1249 3.0403 -2.4332 N 0 0 0 0 0 0 3.1414 3.8826 -3.4727 C 0 0 0 0 0 0 4.1655 4.2921 -4.0185 O 0 0 0 0 0 0 1.7512 4.2780 -3.8966 C 0 0 0 0 0 0 1.4594 5.1586 -4.9832 C 0 0 0 0 0 0 0.1005 5.2603 -5.0196 C 0 0 0 0 0 0 -0.3738 4.4688 -3.9936 N 0 0 0 0 0 0 0.6249 3.8662 -3.3112 N 0 0 0 0 0 0 -1.7425 4.2259 -3.5925 C 0 0 0 0 0 0 2.7596 6.1419 -6.3006 I 0 0 0 0 0 0 5.2373 1.2163 -0.0661 C 0 0 0 0 0 0 -5.0384 2.8907 1.9953 H 0 0 0 0 0 0 -5.7772 2.2656 3.4707 H 0 0 0 0 0 0 -4.0625 2.6803 3.4479 H 0 0 0 0 0 0 -3.2026 -1.8745 1.1846 H 0 0 0 0 0 0 -5.6315 -2.1258 2.4470 H 0 0 0 0 0 0 -1.2908 -0.6342 1.3670 H 0 0 0 0 0 0 -0.0557 2.8809 1.1621 H 0 0 0 0 0 0 2.1810 3.4484 0.3396 H 0 0 0 0 0 0 2.8892 -0.6868 -0.6682 H 0 0 0 0 0 0 0.6441 -1.2772 0.1584 H 0 0 0 0 0 0 2.2110 2.7799 -2.0837 H 0 0 0 0 0 0 -0.5520 5.8186 -5.6744 H 0 0 0 0 0 0 -2.0196 3.2002 -3.8369 H 0 0 0 0 0 0 -1.8452 4.3746 -2.5167 H 0 0 0 0 0 0 -2.4145 4.9107 -4.1100 H 0 0 0 0 0 0 5.2319 0.1270 -0.0893 H 0 0 0 0 0 0 6.1621 1.5536 -0.5364 H 0 0 0 0 0 0 5.2596 1.5333 0.9765 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 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 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 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 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 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 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC04000832 > 28.0516 > 8.06308e-05 > 1 $$$$ ZINC04000865 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.9494 7.0376 -0.4053 C 0 0 0 0 0 0 -0.7294 5.6174 -0.7974 C 0 0 0 0 0 0 0.3586 4.9172 -1.2373 C 0 0 0 0 0 0 -0.0851 3.5808 -1.4414 C 0 0 0 0 0 0 -1.4121 3.5545 -1.1128 C 0 0 0 0 0 0 -1.8160 4.7998 -0.7175 O 0 0 0 0 0 0 -2.3853 2.4456 -1.1294 C 0 0 0 0 0 0 -2.0450 1.3202 -1.4908 O 0 0 0 0 0 0 -3.6212 2.7932 -0.7368 N 0 0 0 0 0 0 -4.8024 2.0109 -0.6300 C 0 0 0 0 0 0 -4.8141 0.5946 -0.6409 C 0 0 0 0 0 0 -6.0279 -0.1082 -0.5115 C 0 0 0 0 0 0 -7.2423 0.5905 -0.3613 C 0 0 0 0 0 0 -7.2347 2.0000 -0.3517 C 0 0 0 0 0 0 -6.0221 2.7040 -0.4774 C 0 0 0 0 0 0 -8.5095 -0.1512 -0.2198 C 0 0 0 0 0 0 -9.0929 -0.3882 0.9087 N 0 0 0 0 0 0 -8.4252 0.1179 2.0320 N 0 0 2 0 0 0 -9.1582 1.3821 2.9353 S 0 0 0 0 0 0 -8.2776 1.6512 4.0806 O 0 0 0 0 0 0 -9.4992 2.4520 1.9853 O 0 0 0 0 0 0 -10.6751 0.6262 3.5191 C 0 0 0 0 0 0 -11.8231 0.6464 2.7021 C 0 0 0 0 0 0 -13.0168 0.0527 3.1611 C 0 0 0 0 0 0 -13.0577 -0.5547 4.4324 C 0 0 0 0 0 0 -11.9077 -0.5701 5.2476 C 0 0 0 0 0 0 -10.7119 0.0221 4.7916 C 0 0 0 0 0 0 -14.6683 -1.3550 5.0494 Br 0 0 0 0 0 0 -9.1575 -0.6569 -1.4737 C 0 0 0 0 0 0 -1.6963 7.5045 -1.0474 H 0 0 0 0 0 0 -1.2980 7.1044 0.6253 H 0 0 0 0 0 0 -0.0268 7.6124 -0.4873 H 0 0 0 0 0 0 1.3512 5.3148 -1.3932 H 0 0 0 0 0 0 0.4868 2.7311 -1.7863 H 0 0 0 0 0 0 -3.7041 3.7759 -0.5242 H 0 0 0 0 0 0 -3.9045 0.0211 -0.7394 H 0 0 0 0 0 0 -6.0204 -1.1890 -0.5214 H 0 0 0 0 0 0 -8.1613 2.5459 -0.2373 H 0 0 0 0 0 0 -6.0429 3.7842 -0.4586 H 0 0 0 0 0 0 -7.4685 0.3851 1.8038 H 0 0 0 0 0 0 -11.7746 1.1120 1.7282 H 0 0 0 0 0 0 -13.9008 0.0608 2.5403 H 0 0 0 0 0 0 -11.9457 -1.0367 6.2212 H 0 0 0 0 0 0 -9.8240 0.0164 5.4073 H 0 0 0 0 0 0 -8.4941 -1.3421 -2.0013 H 0 0 0 0 0 0 -10.0863 -1.1882 -1.2617 H 0 0 0 0 0 0 -9.3915 0.1698 -2.1443 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 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 35 1 0 0 0 10 15 2 0 0 0 10 11 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 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04000865 > 14.9172 > 0.000124127 > 1 > 18_R_19_17_40 $$$$ ZINC04003749 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.1107 1.3352 0.5618 C 0 0 0 0 0 0 -1.0060 0.1515 0.9272 C 0 0 0 0 0 0 -0.4497 -0.9648 1.6115 C 0 0 0 0 0 0 -1.2838 -2.0481 1.9803 C 0 0 0 0 0 0 -2.6473 -2.0352 1.6467 C 0 0 0 0 0 0 -3.1946 -0.9474 0.9498 C 0 0 0 0 0 0 -2.3855 0.1498 0.5874 C 0 0 0 0 0 0 -2.9264 1.1914 -0.0746 N 0 0 0 0 0 0 -4.2005 1.6406 -0.1743 C 0 0 0 0 0 0 -5.0788 1.0250 -1.1088 C 0 0 0 0 0 0 -4.6781 -0.0074 -1.9888 C 0 0 0 0 0 0 -5.5774 -0.5936 -2.8890 C 0 0 0 0 0 0 -6.9064 -0.1504 -2.9245 C 0 0 0 0 0 0 -7.3667 0.8822 -2.0765 C 0 0 0 0 0 0 -6.4343 1.4605 -1.1794 C 0 0 0 0 0 0 -6.9231 2.4967 -0.3550 C 0 0 0 0 0 0 -6.0150 3.0980 0.5418 C 0 0 0 0 0 0 -4.6678 2.7046 0.6436 C 0 0 0 0 0 0 -3.8043 3.4215 1.6067 N 0 3 0 0 0 0 -4.2977 3.7458 2.6825 O 0 0 0 0 0 0 -2.6566 3.7026 1.2702 O 0 5 0 0 0 0 -8.3546 2.9629 -0.4348 C 0 0 0 0 0 0 -8.7194 3.8745 0.3135 O 0 0 0 0 0 0 -9.1883 2.3624 -1.3205 N 0 0 0 0 0 0 -8.8049 1.3389 -2.1293 C 0 0 0 0 0 0 -9.5791 0.7503 -2.8891 O 0 0 0 0 0 0 -10.5660 2.8932 -1.4396 C 0 0 0 0 0 0 -10.5968 4.2492 -2.1712 C 0 0 0 0 0 0 -9.8602 4.1615 -3.3748 O 0 0 0 0 0 0 -0.6094 -3.5482 2.9446 Br 0 0 0 0 0 0 1.0332 -1.0077 1.9661 C 0 0 0 0 0 0 0.5318 1.0702 -0.2780 H 0 0 0 0 0 0 0.5203 1.6129 1.4060 H 0 0 0 0 0 0 -0.6566 2.2350 0.2866 H 0 0 0 0 0 0 -3.2756 -2.8665 1.9286 H 0 0 0 0 0 0 -4.2456 -0.9677 0.7041 H 0 0 0 0 0 0 -2.2617 1.9543 -0.1052 H 0 0 0 0 0 0 -3.6570 -0.3609 -1.9768 H 0 0 0 0 0 0 -5.2478 -1.3820 -3.5508 H 0 0 0 0 0 0 -7.5908 -0.6126 -3.6233 H 0 0 0 0 0 0 -6.3610 3.9026 1.1765 H 0 0 0 0 0 0 -11.2342 2.2026 -1.9566 H 0 0 0 0 0 0 -11.0112 3.0022 -0.4488 H 0 0 0 0 0 0 -11.6278 4.5297 -2.3928 H 0 0 0 0 0 0 -10.1814 5.0461 -1.5522 H 0 0 0 0 0 0 -9.9913 4.9548 -3.8746 H 0 0 0 0 0 0 1.1936 -0.5816 2.9565 H 0 0 0 0 0 0 1.4185 -2.0266 1.9688 H 0 0 0 0 0 0 1.6467 -0.4620 1.2509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 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 30 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 18 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 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 25 1 0 0 0 14 15 1 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 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04003749 > 27.4573 > 8.40474e-05 > 1 $$$$ ZINC04013328 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 2.6456 3.9298 -0.7260 C 0 0 0 0 0 0 3.7429 3.0374 -0.3822 N 0 0 0 0 0 0 5.0981 3.3526 -0.3447 C 0 0 0 0 0 0 5.7835 4.6087 -0.6468 C 0 0 0 0 0 0 5.1997 5.6262 -1.0125 O 0 0 0 0 0 0 7.1177 4.5399 -0.4866 N 0 0 0 0 0 0 7.6396 5.3755 -0.6878 H 0 0 0 0 0 0 7.8449 3.4629 -0.0869 C 0 0 0 0 0 0 9.0691 3.5616 -0.0246 O 0 0 0 0 0 0 7.1721 2.3020 0.2033 N 0 0 0 0 0 0 5.7590 2.2453 0.0589 C 0 0 0 0 0 0 4.8688 1.2054 0.2892 N 0 0 0 0 0 0 3.6731 1.7272 -0.0216 C 0 0 0 0 0 0 2.4540 0.9285 0.0823 C 0 0 0 0 0 0 2.1798 0.2899 1.3082 C 0 0 0 0 0 0 1.0249 -0.4967 1.4567 C 0 0 0 0 0 0 0.1342 -0.6584 0.3796 C 0 0 0 0 0 0 0.3982 -0.0336 -0.8632 C 0 0 0 0 0 0 1.5584 0.7550 -1.0019 C 0 0 0 0 0 0 1.7754 1.3229 -2.2225 O 0 0 0 0 0 0 -0.4095 -0.1397 -1.9777 O 0 0 0 0 0 0 -1.5772 -0.9436 -1.8814 C 0 0 0 0 0 0 0.6616 -1.3446 3.1198 Br 0 0 0 0 0 0 7.8719 1.1382 0.7619 C 0 0 0 0 0 0 8.4208 1.3815 2.1593 C 0 0 0 0 0 0 9.8107 1.4701 2.3824 C 0 0 0 0 0 0 10.3043 1.7051 3.6805 C 0 0 0 0 0 0 9.4107 1.8512 4.7593 C 0 0 0 0 0 0 8.0223 1.7643 4.5394 C 0 0 0 0 0 0 7.5284 1.5312 3.2413 C 0 0 0 0 0 0 2.7837 4.8985 -0.2459 H 0 0 0 0 0 0 2.6128 4.0676 -1.8070 H 0 0 0 0 0 0 1.6927 3.5210 -0.3917 H 0 0 0 0 0 0 2.8641 0.4021 2.1368 H 0 0 0 0 0 0 -0.7402 -1.2708 0.5344 H 0 0 0 0 0 0 1.0886 1.0409 -2.8136 H 0 0 0 0 0 0 -1.3300 -1.9811 -1.6515 H 0 0 0 0 0 0 -2.2647 -0.5601 -1.1262 H 0 0 0 0 0 0 -2.1009 -0.9348 -2.8373 H 0 0 0 0 0 0 7.2216 0.2637 0.7956 H 0 0 0 0 0 0 8.6877 0.8647 0.0908 H 0 0 0 0 0 0 10.5016 1.3717 1.5572 H 0 0 0 0 0 0 11.3693 1.7768 3.8466 H 0 0 0 0 0 0 9.7904 2.0313 5.7545 H 0 0 0 0 0 0 7.3360 1.8758 5.3662 H 0 0 0 0 0 0 6.4625 1.4629 3.0748 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 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 24 1 0 0 0 11 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 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 21 1 0 0 0 19 20 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 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC04013328 > -21.9202 > 0.000145405 > 1 $$$$ ZINC04013328 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.8617 4.7482 -0.5596 C 0 0 0 0 0 0 4.0273 3.8971 -0.2623 N 0 0 0 0 0 0 5.3615 4.2109 -0.3943 C 0 0 0 0 0 0 6.0523 5.4681 -0.8132 C 0 0 0 0 0 0 5.4450 6.4954 -1.0915 O 0 0 0 0 0 0 7.3919 5.3669 -0.8565 N 0 0 0 0 0 0 7.8897 6.1939 -1.1487 H 0 0 0 0 0 0 8.1535 4.2846 -0.5659 C 0 0 0 0 0 0 9.3690 4.3570 -0.6916 O 0 0 0 0 0 0 7.5255 3.1407 -0.1512 N 0 0 0 0 0 0 6.0986 3.1211 -0.0816 C 0 0 0 0 0 0 3.9709 2.6147 0.1756 C 0 0 0 0 0 0 2.7777 1.8034 0.5110 C 0 0 0 0 0 0 1.6626 2.3776 1.1611 C 0 0 0 0 0 0 0.5327 1.6061 1.4848 C 0 0 0 0 0 0 0.4972 0.2351 1.1778 C 0 0 0 0 0 0 1.6091 -0.3746 0.5529 C 0 0 0 0 0 0 2.7344 0.4117 0.2365 C 0 0 0 0 0 0 3.7884 -0.2366 -0.3397 O 0 0 0 0 0 0 1.6889 -1.7120 0.2247 O 0 0 0 0 0 0 0.5669 -2.5376 0.5119 C 0 0 0 0 0 0 -0.9479 2.4256 2.3487 Br 0 0 0 0 0 0 8.3419 1.9401 0.1336 C 0 0 0 0 0 0 7.7282 0.9793 1.1392 C 0 0 0 0 0 0 7.5370 1.3847 2.4778 C 0 0 0 0 0 0 6.9014 0.5229 3.3920 C 0 0 0 0 0 0 6.4591 -0.7464 2.9731 C 0 0 0 0 0 0 6.6612 -1.1593 1.6426 C 0 0 0 0 0 0 7.2974 -0.3002 0.7264 C 0 0 0 0 0 0 2.5779 5.3071 0.3332 H 0 0 0 0 0 0 3.1045 5.4520 -1.3564 H 0 0 0 0 0 0 2.0233 4.1407 -0.9028 H 0 0 0 0 0 0 1.6598 3.4226 1.4309 H 0 0 0 0 0 0 -0.3880 -0.3238 1.4420 H 0 0 0 0 0 0 3.5193 -1.1410 -0.4845 H 0 0 0 0 0 0 0.3574 -2.5697 1.5822 H 0 0 0 0 0 0 -0.3244 -2.2010 -0.0198 H 0 0 0 0 0 0 0.7761 -3.5574 0.1883 H 0 0 0 0 0 0 8.5408 1.4213 -0.8059 H 0 0 0 0 0 0 9.3218 2.2131 0.5332 H 0 0 0 0 0 0 7.8779 2.3548 2.8130 H 0 0 0 0 0 0 6.7630 0.8278 4.4206 H 0 0 0 0 0 0 5.9827 -1.4127 3.6796 H 0 0 0 0 0 0 6.3379 -2.1432 1.3304 H 0 0 0 0 0 0 7.4494 -0.6351 -0.2912 H 0 0 0 0 0 0 5.2199 2.1320 0.2645 N 0 3 0 0 0 0 5.4373 1.1728 0.5290 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 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 23 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 46 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 22 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 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 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 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 29 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04013328 > -15.7779 > 0.000115514 > 1 $$$$ ZINC04112921 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9337 -12.0229 -0.6526 C 0 0 0 0 0 0 2.5438 -10.6301 -0.2632 C 0 0 0 0 0 0 3.1231 -9.3989 -0.6907 C 0 0 0 0 0 0 2.3792 -8.4639 -0.0327 C 0 0 0 0 0 0 1.4464 -9.1186 0.7373 N 0 0 0 0 0 0 0.7994 -8.6972 1.3877 H 0 0 0 0 0 0 1.5404 -10.4558 0.5919 N 0 0 0 0 0 0 2.5657 -6.9989 -0.1346 C 0 0 0 0 0 0 3.6363 -6.5246 -0.5137 O 0 0 0 0 0 0 1.4855 -6.2523 0.1466 N 0 0 0 0 0 0 1.4752 -4.8967 0.1334 N 0 0 0 0 0 0 0.3547 -4.3073 0.3546 C 0 0 0 0 0 0 0.2323 -2.8407 0.3669 C 0 0 0 0 0 0 -1.0320 -2.2547 0.5924 C 0 0 0 0 0 0 -1.1770 -0.8535 0.6114 C 0 0 0 0 0 0 -0.0546 -0.0167 0.4183 C 0 0 0 0 0 0 1.2055 -0.5995 0.1777 C 0 0 0 0 0 0 1.3503 -2.0006 0.1559 C 0 0 0 0 0 0 -0.1671 1.3528 0.4085 O 0 0 0 0 0 0 -0.6074 2.0266 1.5034 C 0 0 0 0 0 0 -0.8974 1.4822 2.5696 O 0 0 0 0 0 0 -0.6789 3.4993 1.2593 C 0 0 0 0 0 0 0.2489 4.0882 0.3629 C 0 0 0 0 0 0 0.2385 5.4731 0.1115 C 0 0 0 0 0 0 -0.7042 6.2939 0.7527 C 0 0 0 0 0 0 -1.6359 5.7248 1.6387 C 0 0 0 0 0 0 -1.6358 4.3385 1.8967 C 0 0 0 0 0 0 -3.1329 3.6398 3.1926 I 0 0 0 0 0 0 2.1014 -12.5427 -1.1268 H 0 0 0 0 0 0 3.7679 -12.0182 -1.3537 H 0 0 0 0 0 0 3.2350 -12.6014 0.2206 H 0 0 0 0 0 0 3.9457 -9.2207 -1.3683 H 0 0 0 0 0 0 0.6091 -6.7042 0.3453 H 0 0 0 0 0 0 -0.5475 -4.8927 0.5401 H 0 0 0 0 0 0 -1.9026 -2.8740 0.7530 H 0 0 0 0 0 0 -2.1518 -0.4205 0.7849 H 0 0 0 0 0 0 2.0684 0.0289 0.0124 H 0 0 0 0 0 0 2.3284 -2.4252 -0.0242 H 0 0 0 0 0 0 0.9930 3.4824 -0.1347 H 0 0 0 0 0 0 0.9567 5.9056 -0.5709 H 0 0 0 0 0 0 -0.7162 7.3577 0.5637 H 0 0 0 0 0 0 -2.3665 6.3563 2.1233 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 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 33 1 0 0 0 11 12 2 0 0 0 12 13 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 19 20 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 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC04112921 > 38.1781 > 0.000222684 > 1 $$$$ ZINC04112921 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.1081 -12.0492 -0.3916 C 0 0 0 0 0 0 2.6127 -10.6498 -0.2575 C 0 0 0 0 0 0 3.2228 -9.4524 -0.5031 C 0 0 0 0 0 0 2.2344 -8.4752 -0.1849 C 0 0 0 0 0 0 1.0945 -9.0282 0.2273 N 0 0 0 0 0 0 0.6398 -11.0354 0.4415 H 0 0 0 0 0 0 1.3401 -10.3533 0.1781 N 0 0 0 0 0 0 2.5219 -7.0056 -0.3247 C 0 0 0 0 0 0 3.6103 -6.5833 -0.7207 O 0 0 0 0 0 0 1.4832 -6.2363 0.0224 N 0 0 0 0 0 0 1.4681 -4.8806 -0.0051 N 0 0 0 0 0 0 0.3803 -4.3001 0.3570 C 0 0 0 0 0 0 0.2424 -2.8351 0.3716 C 0 0 0 0 0 0 -0.9896 -2.2610 0.7528 C 0 0 0 0 0 0 -1.1492 -0.8615 0.7760 C 0 0 0 0 0 0 -0.0721 -0.0141 0.4305 C 0 0 0 0 0 0 1.1542 -0.5854 0.0361 C 0 0 0 0 0 0 1.3131 -1.9848 0.0104 C 0 0 0 0 0 0 -0.2023 1.3538 0.4187 O 0 0 0 0 0 0 -0.5149 2.0383 1.5502 C 0 0 0 0 0 0 -0.6676 1.5068 2.6508 O 0 0 0 0 0 0 -0.6321 3.5067 1.2976 C 0 0 0 0 0 0 0.1740 4.0918 0.2881 C 0 0 0 0 0 0 0.1176 5.4728 0.0218 C 0 0 0 0 0 0 -0.7499 6.2935 0.7616 C 0 0 0 0 0 0 -1.5613 5.7281 1.7611 C 0 0 0 0 0 0 -1.5143 4.3457 2.0351 C 0 0 0 0 0 0 -2.8359 3.6513 3.5116 I 0 0 0 0 0 0 2.4996 -12.6114 -1.1000 H 0 0 0 0 0 0 4.1376 -12.0632 -0.7504 H 0 0 0 0 0 0 3.0818 -12.5651 0.5683 H 0 0 0 0 0 0 4.2282 -9.2762 -0.8583 H 0 0 0 0 0 0 0.6513 -6.7221 0.3289 H 0 0 0 0 0 0 -0.4814 -4.8943 0.6668 H 0 0 0 0 0 0 -1.8232 -2.8897 1.0308 H 0 0 0 0 0 0 -2.0992 -0.4383 1.0692 H 0 0 0 0 0 0 1.9806 0.0507 -0.2454 H 0 0 0 0 0 0 2.2650 -2.4013 -0.2892 H 0 0 0 0 0 0 0.8593 3.4861 -0.2879 H 0 0 0 0 0 0 0.7432 5.9023 -0.7480 H 0 0 0 0 0 0 -0.7967 7.3544 0.5616 H 0 0 0 0 0 0 -2.2351 6.3592 2.3222 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 3 2 0 0 0 2 7 1 0 0 0 3 32 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 33 1 0 0 0 11 12 2 0 0 0 12 13 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 19 20 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 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 M END > ZINC04112921 > 49.5341 > 5.84909e-05 > 1 $$$$ ZINC04172654 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.9390 4.4327 -4.2494 C 0 0 0 0 0 0 0.5410 5.2705 -3.1744 O 0 0 0 0 0 0 -0.4335 6.2145 -3.4138 C 0 0 0 0 0 0 -1.0432 6.4313 -4.6745 C 0 0 0 0 0 0 -2.0327 7.4220 -4.8252 C 0 0 0 0 0 0 -2.4241 8.2062 -3.7247 C 0 0 0 0 0 0 -1.8274 7.9992 -2.4636 C 0 0 0 0 0 0 -0.8345 7.0064 -2.3195 C 0 0 0 0 0 0 -2.2412 8.8472 -1.2687 C 0 0 0 0 0 0 -3.4729 8.3248 -0.5353 C 0 0 0 0 0 0 -3.7803 9.0795 0.5933 N 0 0 0 0 0 0 -3.2096 9.8689 0.8447 H 0 0 0 0 0 0 -4.8230 8.8038 1.3982 C 0 0 0 0 0 0 -5.0337 9.4985 2.3899 O 0 0 0 0 0 0 -5.6388 7.6495 0.9949 C 0 0 0 0 0 0 -5.2979 6.9554 -0.1229 C 0 0 0 0 0 0 -4.1827 7.3029 -0.8923 N 0 0 0 0 0 0 -6.1015 5.7531 -0.5829 C 0 0 0 0 0 0 -7.0595 5.2299 0.5032 C 0 0 0 0 0 0 -7.7646 6.3434 1.1552 N 0 0 0 0 0 0 -6.8584 7.2883 1.8376 C 0 0 0 0 0 0 -9.1214 6.4071 1.1757 C 0 0 0 0 0 0 -9.8403 5.4731 0.8193 O 0 0 0 0 0 0 -9.7805 7.6656 1.6668 C 0 0 0 0 0 0 -10.6125 7.5945 2.8063 C 0 0 0 0 0 0 -11.2600 8.7453 3.2954 C 0 0 0 0 0 0 -11.0917 9.9772 2.6371 C 0 0 0 0 0 0 -10.2867 10.0523 1.4847 C 0 0 0 0 0 0 -9.6373 8.9044 0.9882 C 0 0 0 0 0 0 -8.5984 9.0821 -0.6039 Br 0 0 0 0 0 0 1.6984 3.7340 -3.8987 H 0 0 0 0 0 0 1.3748 5.0111 -5.0650 H 0 0 0 0 0 0 0.1013 3.8457 -4.6286 H 0 0 0 0 0 0 -0.7712 5.8501 -5.5417 H 0 0 0 0 0 0 -2.4954 7.5781 -5.7887 H 0 0 0 0 0 0 -3.1899 8.9582 -3.8515 H 0 0 0 0 0 0 -0.3715 6.8371 -1.3583 H 0 0 0 0 0 0 -1.4056 8.9109 -0.5707 H 0 0 0 0 0 0 -2.4368 9.8630 -1.6139 H 0 0 0 0 0 0 -6.6747 6.0542 -1.4608 H 0 0 0 0 0 0 -5.4271 4.9589 -0.9059 H 0 0 0 0 0 0 -7.7338 4.4939 0.0619 H 0 0 0 0 0 0 -6.4931 4.6940 1.2658 H 0 0 0 0 0 0 -7.3475 8.2131 2.1390 H 0 0 0 0 0 0 -6.5083 6.8270 2.7614 H 0 0 0 0 0 0 -10.7521 6.6473 3.3087 H 0 0 0 0 0 0 -11.8889 8.6810 4.1723 H 0 0 0 0 0 0 -11.5885 10.8621 3.0082 H 0 0 0 0 0 0 -10.1707 10.9948 0.9700 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 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04172654 > 22.672 > 0.000102317 > 1 $$$$ ZINC04172654 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.5304 4.5131 -5.2916 C 0 0 0 0 0 0 -0.4771 5.0980 -3.9986 O 0 0 0 0 0 0 -1.2151 6.2387 -3.7716 C 0 0 0 0 0 0 -2.0581 6.8498 -4.7328 C 0 0 0 0 0 0 -2.7786 8.0155 -4.4085 C 0 0 0 0 0 0 -2.6697 8.5817 -3.1253 C 0 0 0 0 0 0 -1.8389 7.9802 -2.1576 C 0 0 0 0 0 0 -1.1135 6.8162 -2.4904 C 0 0 0 0 0 0 -1.7304 8.5765 -0.7605 C 0 0 0 0 0 0 -3.0133 8.4115 0.0415 C 0 0 0 0 0 0 -3.5238 9.4152 0.6868 N 0 0 0 0 0 0 -3.1341 6.4008 -0.5629 H 0 0 0 0 0 0 -4.7130 9.2264 1.4090 C 0 0 0 0 0 0 -5.2183 10.1508 2.0439 O 0 0 0 0 0 0 -5.3328 7.8852 1.3808 C 0 0 0 0 0 0 -4.7199 6.9022 0.6848 C 0 0 0 0 0 0 -3.5369 7.1293 0.0107 N 0 0 0 0 0 0 -5.2811 5.4949 0.5953 C 0 0 0 0 0 0 -6.3995 5.2497 1.6268 C 0 0 0 0 0 0 -7.3161 6.3986 1.6895 N 0 0 0 0 0 0 -6.6570 7.6545 2.1031 C 0 0 0 0 0 0 -8.6464 6.2547 1.4558 C 0 0 0 0 0 0 -9.1957 5.1557 1.3732 O 0 0 0 0 0 0 -9.4886 7.4883 1.2924 C 0 0 0 0 0 0 -10.5315 7.7265 2.2148 C 0 0 0 0 0 0 -11.3495 8.8664 2.0937 C 0 0 0 0 0 0 -11.1388 9.7713 1.0371 C 0 0 0 0 0 0 -10.1197 9.5273 0.0971 C 0 0 0 0 0 0 -9.2989 8.3875 0.2105 C 0 0 0 0 0 0 -7.9692 8.1026 -1.1299 Br 0 0 0 0 0 0 0.1159 3.6359 -5.3166 H 0 0 0 0 0 0 -0.1764 5.2049 -6.0572 H 0 0 0 0 0 0 -1.5408 4.1850 -5.5393 H 0 0 0 0 0 0 -2.1697 6.4451 -5.7269 H 0 0 0 0 0 0 -3.4191 8.4765 -5.1465 H 0 0 0 0 0 0 -3.2309 9.4739 -2.8828 H 0 0 0 0 0 0 -0.4661 6.3517 -1.7606 H 0 0 0 0 0 0 -0.9044 8.1220 -0.2124 H 0 0 0 0 0 0 -1.4904 9.6371 -0.8518 H 0 0 0 0 0 0 -5.6902 5.3648 -0.4079 H 0 0 0 0 0 0 -4.4870 4.7569 0.7145 H 0 0 0 0 0 0 -6.9040 4.3102 1.3943 H 0 0 0 0 0 0 -5.9626 5.1140 2.6170 H 0 0 0 0 0 0 -7.2827 8.5337 1.9587 H 0 0 0 0 0 0 -6.4575 7.6060 3.1739 H 0 0 0 0 0 0 -10.7021 7.0283 3.0226 H 0 0 0 0 0 0 -12.1406 9.0435 2.8089 H 0 0 0 0 0 0 -11.7655 10.6461 0.9399 H 0 0 0 0 0 0 -9.9687 10.2133 -0.7236 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 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04172654 > 34.963 > 0.000140358 > 1 $$$$ ZINC04172654 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.1715 5.0889 -6.0009 C 0 0 0 0 0 0 -1.1453 5.1453 -4.5825 O 0 0 0 0 0 0 -1.3273 6.3699 -3.9780 C 0 0 0 0 0 0 -1.5104 7.5876 -4.6798 C 0 0 0 0 0 0 -1.6914 8.7944 -3.9767 C 0 0 0 0 0 0 -1.6891 8.8012 -2.5698 C 0 0 0 0 0 0 -1.5064 7.5974 -1.8591 C 0 0 0 0 0 0 -1.3276 6.3907 -2.5689 C 0 0 0 0 0 0 -1.4990 7.6028 -0.3375 C 0 0 0 0 0 0 -2.8895 7.6847 0.2678 C 0 0 0 0 0 0 -3.3738 8.9009 0.4966 N 0 0 0 0 0 0 -6.0157 10.1995 1.4766 H 0 0 0 0 0 0 -4.6072 8.9869 1.0022 C 0 0 0 0 0 0 -5.1094 10.2290 1.2318 O 0 0 0 0 0 0 -5.3670 7.8431 1.2961 C 0 0 0 0 0 0 -4.7450 6.6127 1.0250 C 0 0 0 0 0 0 -3.5064 6.5345 0.5207 N 0 0 0 0 0 0 -5.4540 5.3075 1.3126 C 0 0 0 0 0 0 -6.5771 5.4830 2.3472 C 0 0 0 0 0 0 -7.4627 6.5994 1.9800 N 0 0 0 0 0 0 -6.7783 7.9058 1.8778 C 0 0 0 0 0 0 -8.8075 6.4201 1.8836 C 0 0 0 0 0 0 -9.3725 5.3875 2.2441 O 0 0 0 0 0 0 -9.6466 7.5346 1.3253 C 0 0 0 0 0 0 -10.6187 8.1362 2.1550 C 0 0 0 0 0 0 -11.4353 9.1739 1.6655 C 0 0 0 0 0 0 -11.2957 9.6077 0.3343 C 0 0 0 0 0 0 -10.3483 8.9950 -0.5077 C 0 0 0 0 0 0 -9.5292 7.9551 -0.0249 C 0 0 0 0 0 0 -8.2896 7.1504 -1.2325 Br 0 0 0 0 0 0 -1.0282 4.0574 -6.3223 H 0 0 0 0 0 0 -0.3693 5.6848 -6.4381 H 0 0 0 0 0 0 -2.1307 5.4268 -6.3956 H 0 0 0 0 0 0 -1.5188 7.6230 -5.7580 H 0 0 0 0 0 0 -1.8357 9.7179 -4.5181 H 0 0 0 0 0 0 -1.8384 9.7293 -2.0344 H 0 0 0 0 0 0 -1.1958 5.4626 -2.0314 H 0 0 0 0 0 0 -0.9996 6.7075 0.0336 H 0 0 0 0 0 0 -0.9055 8.4475 0.0135 H 0 0 0 0 0 0 -5.8641 4.9330 0.3740 H 0 0 0 0 0 0 -4.7328 4.5672 1.6607 H 0 0 0 0 0 0 -7.1030 4.5342 2.4626 H 0 0 0 0 0 0 -6.1411 5.7075 3.3212 H 0 0 0 0 0 0 -7.3359 8.6235 1.2796 H 0 0 0 0 0 0 -6.7141 8.3283 2.8816 H 0 0 0 0 0 0 -10.7393 7.7959 3.1743 H 0 0 0 0 0 0 -12.1742 9.6309 2.3091 H 0 0 0 0 0 0 -11.9242 10.4003 -0.0461 H 0 0 0 0 0 0 -10.2531 9.3160 -1.5350 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 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 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 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04172654 > -53.8668 > 0.00011204 > 1 $$$$ ZINC04177202 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.5380 2.1916 -5.0830 C 0 0 0 0 0 0 -3.7945 2.5471 -3.7290 C 0 0 0 0 0 0 -3.2922 1.5366 -2.9559 C 0 0 0 0 0 0 -2.7397 0.5716 -3.7520 O 0 0 0 0 0 0 -2.8966 0.9864 -5.0397 C 0 0 0 0 0 0 -3.2745 1.3681 -1.4910 C 0 0 0 0 0 0 -3.7860 2.2002 -0.7440 O 0 0 0 0 0 0 -2.6781 0.2543 -1.0542 N 0 0 0 0 0 0 -2.5160 -0.1499 0.3375 C 0 0 1 0 0 0 -2.8323 0.6191 1.0432 H 0 0 0 0 0 0 -3.3217 -1.4502 0.5757 C 0 0 0 0 0 0 -2.7257 -2.5318 0.5380 O 0 0 0 0 0 0 -4.8000 -1.3866 0.8071 C 0 0 0 0 0 0 -5.4982 -0.1657 0.9821 C 0 0 0 0 0 0 -6.8904 -0.1589 1.2005 C 0 0 0 0 0 0 -7.6049 -1.3690 1.2542 C 0 0 0 0 0 0 -6.9246 -2.5887 1.0905 C 0 0 0 0 0 0 -5.5329 -2.5968 0.8705 C 0 0 0 0 0 0 -9.3082 -1.3576 1.5227 Cl 0 0 0 0 0 0 -1.0919 -0.4225 0.5343 N 0 0 0 0 0 0 -0.1215 0.5780 0.7051 C 0 0 0 0 0 0 1.2449 0.4271 0.8779 C 0 0 0 0 0 0 1.9346 1.6874 0.9538 C 0 0 0 0 0 0 1.0822 2.7604 0.8939 C 0 0 0 0 0 0 -0.5719 2.2693 0.7243 S 0 0 0 0 0 0 1.4774 4.1977 0.9731 C 0 0 0 0 0 0 2.8941 4.3624 1.5471 C 0 0 0 0 0 0 3.8695 3.3477 0.9219 C 0 0 0 0 0 0 3.4220 1.8851 1.1329 C 0 0 0 0 0 0 1.9508 -0.8934 0.9568 C 0 0 0 0 0 0 3.0232 -1.1315 0.4131 O 0 0 0 0 0 0 1.3701 -1.8043 1.7305 N 0 0 0 0 0 0 -3.7902 2.7476 -5.9747 H 0 0 0 0 0 0 -4.2852 3.4327 -3.3513 H 0 0 0 0 0 0 -2.5019 0.3190 -5.7930 H 0 0 0 0 0 0 -2.3190 -0.3587 -1.7701 H 0 0 0 0 0 0 -4.9941 0.7876 0.9531 H 0 0 0 0 0 0 -7.4123 0.7786 1.3274 H 0 0 0 0 0 0 -7.4723 -3.5189 1.1335 H 0 0 0 0 0 0 -5.0299 -3.5461 0.7468 H 0 0 0 0 0 0 -0.8761 -1.4118 0.4494 H 0 0 0 0 0 0 0.7607 4.7553 1.5770 H 0 0 0 0 0 0 1.4376 4.6281 -0.0282 H 0 0 0 0 0 0 2.8651 4.1992 2.6252 H 0 0 0 0 0 0 3.2455 5.3839 1.3980 H 0 0 0 0 0 0 4.8793 3.4901 1.3079 H 0 0 0 0 0 0 3.9232 3.5445 -0.1498 H 0 0 0 0 0 0 3.7046 1.5695 2.1376 H 0 0 0 0 0 0 3.9851 1.2493 0.4492 H 0 0 0 0 0 0 0.5184 -1.5655 2.2137 H 0 0 0 0 0 0 1.8244 -2.6955 1.8439 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 20 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC04177202 > 9_R_20_8_11_10 > 14.7195 > 6.28512e-05 > 1 > 9_R_20_8_11_10 $$$$ ZINC04244682 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.4695 3.6035 -5.5004 C 0 0 0 0 0 0 -1.4440 3.0790 -4.0795 C 0 0 0 0 0 0 -1.6038 1.6983 -3.8328 C 0 0 0 0 0 0 -1.5789 1.2102 -2.5111 C 0 0 0 0 0 0 -1.3981 2.1075 -1.4411 C 0 0 0 0 0 0 -1.2425 3.4865 -1.6789 C 0 0 0 0 0 0 -1.2659 3.9724 -3.0012 C 0 0 0 0 0 0 -1.3146 1.4778 0.2337 S 0 0 0 0 0 0 -2.0162 0.1887 0.3100 O 0 0 0 0 0 0 -1.5683 2.5602 1.1954 O 0 0 0 0 0 0 0.3465 1.0697 0.4099 N 0 0 0 0 0 0 1.4157 1.7622 -0.0255 C 0 0 0 0 0 0 1.5622 3.1032 0.3833 C 0 0 0 0 0 0 2.6574 3.8867 -0.0490 C 0 0 0 0 0 0 3.6220 3.3107 -0.9027 C 0 0 0 0 0 0 3.4796 1.9607 -1.3065 C 0 0 0 0 0 0 2.3871 1.1715 -0.8771 C 0 0 0 0 0 0 2.2412 -0.2761 -1.3708 C 0 0 2 0 0 0 1.2966 -0.3059 -1.9172 H 0 0 0 0 0 0 2.1663 -1.2779 -0.2294 C 0 0 0 0 0 0 1.0683 -2.1598 -0.1260 C 0 0 0 0 0 0 0.9927 -3.0737 0.9433 C 0 0 0 0 0 0 2.0174 -3.1147 1.9088 C 0 0 0 0 0 0 3.1171 -2.2423 1.8057 C 0 0 0 0 0 0 3.1917 -1.3262 0.7400 C 0 0 0 0 0 0 4.5026 -2.2963 3.1067 Br 0 0 0 0 0 0 3.2282 -0.6746 -2.2973 O 0 0 0 0 0 0 4.6655 4.1209 -1.2997 O 0 0 0 0 0 0 5.6305 3.6000 -2.2009 C 0 0 0 0 0 0 2.8445 5.2051 0.3138 O 0 0 0 0 0 0 1.8970 5.8102 1.1812 C 0 0 0 0 0 0 -2.4865 3.8774 -5.7826 H 0 0 0 0 0 0 -0.8359 4.4853 -5.6017 H 0 0 0 0 0 0 -1.1094 2.8504 -6.2020 H 0 0 0 0 0 0 -1.7451 1.0100 -4.6541 H 0 0 0 0 0 0 -1.6980 0.1554 -2.3111 H 0 0 0 0 0 0 -1.0990 4.1603 -0.8466 H 0 0 0 0 0 0 -1.1439 5.0309 -3.1825 H 0 0 0 0 0 0 0.4759 0.0799 0.5578 H 0 0 0 0 0 0 0.8161 3.5184 1.0434 H 0 0 0 0 0 0 4.2071 1.5228 -1.9694 H 0 0 0 0 0 0 0.2770 -2.1396 -0.8633 H 0 0 0 0 0 0 0.1490 -3.7446 1.0237 H 0 0 0 0 0 0 1.9627 -3.8146 2.7300 H 0 0 0 0 0 0 4.0348 -0.6534 0.6794 H 0 0 0 0 0 0 4.0257 -0.8371 -1.8182 H 0 0 0 0 0 0 6.1662 2.7548 -1.7669 H 0 0 0 0 0 0 5.1736 3.2963 -3.1437 H 0 0 0 0 0 0 6.3646 4.3736 -2.4258 H 0 0 0 0 0 0 2.1913 6.8425 1.3700 H 0 0 0 0 0 0 0.9016 5.8281 0.7353 H 0 0 0 0 0 0 1.8538 5.2992 2.1441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 25 2 0 0 0 20 21 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 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC04244682 > 18_S_27_17_20_19 > 3.58854 > 0.000111684 > 1 > 18_S_27_17_20_19 $$$$ ZINC04443367 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.1409 0.7144 -0.4053 C 0 0 0 0 0 0 9.4010 1.0114 0.8862 C 0 0 0 0 0 0 8.0933 1.5351 0.8397 C 0 0 0 0 0 0 7.3918 1.8213 2.0358 C 0 0 0 0 0 0 8.0022 1.5806 3.2864 C 0 0 0 0 0 0 9.3155 1.0531 3.3251 C 0 0 0 0 0 0 10.0111 0.7711 2.1354 C 0 0 0 0 0 0 11.6125 0.1300 2.2313 Cl 0 0 0 0 0 0 7.2635 1.8873 4.4131 O 0 0 0 0 0 0 7.9240 1.8631 5.6707 C 0 0 0 0 0 0 6.0856 2.3767 2.0926 N 0 0 0 0 0 0 5.2724 2.8098 1.1129 C 0 0 0 0 0 0 5.4797 2.6103 -0.0849 O 0 0 0 0 0 0 4.0516 3.4329 1.6219 C 0 0 0 0 0 0 2.9218 3.0667 0.9793 C 0 0 0 0 0 0 1.6228 3.6441 1.2974 C 0 0 0 0 0 0 0.4409 3.4220 0.5548 C 0 0 0 0 0 0 -0.7261 4.0936 0.9848 C 0 0 0 0 0 0 -0.7588 4.9256 2.0475 N 0 0 0 0 0 0 0.3792 5.1277 2.7369 C 0 0 0 0 0 0 1.5971 4.5088 2.4020 C 0 0 0 0 0 0 2.7256 4.7379 3.1565 O 0 0 0 0 0 0 4.0027 4.5423 2.6640 C 0 0 0 0 0 0 4.9283 5.2470 3.1969 N 0 0 0 0 0 0 6.2518 5.3264 2.7586 C 0 0 0 0 0 0 6.5816 5.7503 1.4499 C 0 0 0 0 0 0 7.9290 5.8175 1.0441 C 0 0 0 0 0 0 8.9561 5.4855 1.9490 C 0 0 0 0 0 0 8.6361 5.1018 3.2642 C 0 0 0 0 0 0 7.2894 5.0360 3.6691 C 0 0 0 0 0 0 9.6217 4.7872 4.1377 F 0 0 0 0 0 0 0.2873 6.0691 3.9187 C 0 0 0 0 0 0 0.4373 2.5038 -0.6629 C 0 0 0 0 0 0 -0.8156 2.3797 -1.3033 O 0 0 0 0 0 0 11.0591 1.3000 -0.4589 H 0 0 0 0 0 0 10.4043 -0.3425 -0.4568 H 0 0 0 0 0 0 9.5360 0.9545 -1.2800 H 0 0 0 0 0 0 7.6519 1.7153 -0.1274 H 0 0 0 0 0 0 9.8176 0.8551 4.2588 H 0 0 0 0 0 0 7.2420 2.2205 6.4420 H 0 0 0 0 0 0 8.2270 0.8511 5.9423 H 0 0 0 0 0 0 8.7977 2.5168 5.6763 H 0 0 0 0 0 0 5.7794 2.5567 3.0383 H 0 0 0 0 0 0 2.9579 2.3167 0.2025 H 0 0 0 0 0 0 -1.6667 3.9740 0.4680 H 0 0 0 0 0 0 5.8041 6.0132 0.7465 H 0 0 0 0 0 0 8.1743 6.1236 0.0377 H 0 0 0 0 0 0 9.9903 5.5310 1.6412 H 0 0 0 0 0 0 7.0573 4.7401 4.6812 H 0 0 0 0 0 0 1.0019 6.8842 3.8055 H 0 0 0 0 0 0 -0.7108 6.4988 4.0091 H 0 0 0 0 0 0 0.5165 5.5357 4.8408 H 0 0 0 0 0 0 0.7660 1.5092 -0.3582 H 0 0 0 0 0 0 1.1603 2.8771 -1.3897 H 0 0 0 0 0 0 -0.7257 1.8062 -2.0511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 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 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 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 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC04443367 > 3.98934 > 7.21634e-05 > 1 $$$$ ZINC04450530 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 -4.5859 0.1385 1.8316 C 0 0 0 0 0 0 -5.4393 -0.8057 1.2297 C 0 0 0 0 0 0 -4.9339 -1.6328 0.2105 C 0 0 0 0 0 0 -2.7756 -0.6224 0.3732 C 0 0 0 0 0 0 -3.2462 0.2308 1.4002 C 0 0 0 0 0 0 -1.5121 -0.6131 -0.1022 N 0 0 0 0 0 0 -0.3182 -0.0064 0.4817 C 0 0 1 0 0 0 0.4700 -0.4706 -0.1107 H 0 0 0 0 0 0 -0.1246 1.5091 0.2668 C 0 0 0 0 0 0 -1.1939 2.3044 -0.2327 C 0 0 0 0 0 0 -0.9992 3.6837 -0.3814 C 0 0 0 0 0 0 0.1976 4.2836 -0.0701 C 0 0 0 0 0 0 1.2861 3.5402 0.4001 C 0 0 0 0 0 0 1.1352 2.1400 0.5552 C 0 0 0 0 0 0 2.3036 1.3775 1.0291 N 0 3 0 0 0 0 2.8912 1.8040 2.0140 O 0 0 0 0 0 0 2.6098 0.3576 0.4240 O 0 5 0 0 0 0 0.1132 5.6165 -0.3026 O 0 0 0 0 0 0 -1.1857 5.8424 -0.7881 C 0 0 0 0 0 0 -1.8780 4.6179 -0.8197 O 0 0 0 0 0 0 -0.0944 -0.5092 1.9104 C 0 0 0 0 0 0 -0.0863 0.3544 3.0280 C 0 0 0 0 0 0 0.1473 -0.1491 4.3215 C 0 0 0 0 0 0 0.3721 -1.5319 4.5164 C 0 0 0 0 0 0 0.6203 -2.0816 5.7921 C 0 0 0 0 0 0 0.8230 -3.4699 5.9006 C 0 0 0 0 0 0 0.7722 -4.2607 4.7408 C 0 0 0 0 0 0 0.5304 -3.7492 3.5174 N 0 0 0 0 0 0 0.3474 -2.4145 3.4098 C 0 0 0 0 0 0 0.0975 -1.8916 2.1229 C 0 0 0 0 0 0 0.0464 -2.7838 1.0865 O 0 0 0 0 0 0 0.1374 0.9627 5.6428 Cl 0 0 0 0 0 0 -4.9561 0.7854 2.6153 H 0 0 0 0 0 0 -6.4724 -0.8932 1.5455 H 0 0 0 0 0 0 -5.5266 -2.3818 -0.3038 H 0 0 0 0 0 0 -2.6047 0.9623 1.8699 H 0 0 0 0 0 0 -1.2358 -1.4789 -0.5462 H 0 0 0 0 0 0 -2.1534 1.8974 -0.5094 H 0 0 0 0 0 0 2.2244 4.0262 0.6290 H 0 0 0 0 0 0 -1.7044 6.5463 -0.1353 H 0 0 0 0 0 0 -1.1319 6.2625 -1.7939 H 0 0 0 0 0 0 -0.2384 1.4199 2.9218 H 0 0 0 0 0 0 0.6597 -1.4615 6.6766 H 0 0 0 0 0 0 1.0216 -3.9268 6.8617 H 0 0 0 0 0 0 0.9254 -5.3293 4.7972 H 0 0 0 0 0 0 0.2843 -3.6250 1.4871 H 0 0 0 0 0 0 -3.6412 -1.5097 -0.1720 N 0 3 0 0 0 0 -3.3295 -2.1332 -0.9212 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 47 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 20 1 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 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 30 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 47 48 1 0 0 0 M CHG 3 15 1 17 -1 47 1 M END > ZINC04450530 > 7_S_6_21_9_8 > 8.75335 > 5.05199e-05 > 1 > 7_S_6_21_9_8 $$$$ ZINC04464973 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.4407 -2.4796 2.3525 C 0 0 0 0 0 0 7.0838 -2.3996 0.9763 C 0 0 0 0 0 0 8.4308 -1.9932 0.8859 C 0 0 0 0 0 0 9.0631 -1.8986 -0.3655 C 0 0 0 0 0 0 8.3492 -2.1947 -1.5392 C 0 0 0 0 0 0 6.9987 -2.5934 -1.4735 C 0 0 0 0 0 0 6.3617 -2.7173 -0.2087 C 0 0 0 0 0 0 4.9986 -3.1394 -0.1286 N 0 0 0 0 0 0 4.0223 -2.2081 0.0560 C 0 0 0 0 0 0 4.2624 -1.0096 0.2112 O 0 0 0 0 0 0 2.6848 -2.7939 0.0427 C 0 0 0 0 0 0 1.4978 -2.1703 0.2123 C 0 0 0 0 0 0 1.2053 -0.7712 0.5773 C 0 0 0 0 0 0 1.8457 -0.1471 1.6718 C 0 0 0 0 0 0 1.5453 1.1848 2.0170 C 0 0 0 0 0 0 0.5925 1.9061 1.2743 C 0 0 0 0 0 0 -0.0580 1.2910 0.1883 C 0 0 0 0 0 0 0.2430 -0.0403 -0.1592 C 0 0 0 0 0 0 -0.6634 -0.8311 -1.6383 Br 0 0 0 0 0 0 2.8391 -4.4928 -0.3176 S 0 0 0 0 0 0 4.5893 -4.4792 -0.3363 C 0 0 0 0 0 0 5.2884 -5.6301 -0.5660 C 0 0 0 0 0 0 4.5845 -6.8407 -0.8591 C 0 0 0 0 0 0 3.9565 -7.7951 -1.0565 N 0 0 0 0 0 0 6.7335 -5.8081 -0.6162 C 0 0 0 0 0 0 7.3516 -6.2906 -1.5559 O 0 0 0 0 0 0 7.3818 -5.4536 0.4890 N 0 0 0 0 0 0 6.2571 -2.8684 -2.7729 C 0 0 0 0 0 0 5.8418 -3.3829 2.4652 H 0 0 0 0 0 0 7.1939 -2.4816 3.1411 H 0 0 0 0 0 0 5.7956 -1.6146 2.5125 H 0 0 0 0 0 0 8.9889 -1.7440 1.7771 H 0 0 0 0 0 0 10.0953 -1.5851 -0.4279 H 0 0 0 0 0 0 8.8453 -2.1049 -2.4951 H 0 0 0 0 0 0 0.6162 -2.7900 0.1325 H 0 0 0 0 0 0 2.5785 -0.6876 2.2522 H 0 0 0 0 0 0 2.0495 1.6528 2.8505 H 0 0 0 0 0 0 0.3616 2.9288 1.5355 H 0 0 0 0 0 0 -0.7904 1.8399 -0.3849 H 0 0 0 0 0 0 6.9140 -4.9892 1.2480 H 0 0 0 0 0 0 8.3870 -5.5329 0.4726 H 0 0 0 0 0 0 5.2875 -2.3702 -2.7836 H 0 0 0 0 0 0 6.8196 -2.5019 -3.6320 H 0 0 0 0 0 0 6.1026 -3.9382 -2.9122 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 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 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 20 1 0 0 0 12 13 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 39 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC04464973 > 45.0289 > 5.44152e-05 > 1 $$$$ ZINC04465528 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.4656 2.2730 1.1534 C 0 0 0 0 0 0 0.4072 3.3406 1.3711 C 0 0 0 0 0 0 0.6622 4.3771 2.2921 C 0 0 0 0 0 0 -0.2965 5.3806 2.5148 C 0 0 0 0 0 0 -1.5220 5.3454 1.8271 C 0 0 0 0 0 0 -1.7980 4.3127 0.9071 C 0 0 0 0 0 0 -0.8172 3.3145 0.6572 C 0 0 0 0 0 0 -1.0544 2.2406 -0.2395 N 0 0 0 0 0 0 -1.2320 2.3428 -1.5664 C 0 0 0 0 0 0 -1.2484 3.4077 -2.1785 O 0 0 0 0 0 0 -1.4303 1.0406 -2.3382 C 0 0 0 0 0 0 -0.0818 0.4168 -2.7520 C 0 0 1 0 0 0 0.6913 1.1777 -2.8725 H 0 0 0 0 0 0 0.3949 -0.6112 -1.7297 C 0 0 0 0 0 0 0.4452 -0.3549 -0.5283 O 0 0 0 0 0 0 0.7205 -1.7987 -2.2397 N 0 0 0 0 0 0 0.5138 -2.0205 -3.5828 C 0 0 0 0 0 0 0.8175 -3.1714 -4.0801 N 0 0 0 0 0 0 0.5242 -3.2107 -5.4732 N 0 0 0 0 0 0 1.1895 -4.0372 -6.1823 C 0 0 0 0 0 0 2.1768 -5.0771 -5.7802 C 0 0 0 0 0 0 3.3022 -5.3031 -6.6046 C 0 0 0 0 0 0 4.2524 -6.2899 -6.2728 C 0 0 0 0 0 0 4.0818 -7.0714 -5.1156 C 0 0 0 0 0 0 2.9583 -6.8690 -4.2940 C 0 0 0 0 0 0 2.0100 -5.8814 -4.6274 C 0 0 0 0 0 0 5.3632 -8.4032 -4.6675 Br 0 0 0 0 0 0 -0.1911 -0.5056 -4.2954 S 0 0 0 0 0 0 -3.1562 4.2993 0.2250 C 0 0 0 0 0 0 1.6976 2.1731 0.0928 H 0 0 0 0 0 0 2.3918 2.5167 1.6737 H 0 0 0 0 0 0 1.1146 1.3103 1.5249 H 0 0 0 0 0 0 1.5969 4.4102 2.8325 H 0 0 0 0 0 0 -0.0948 6.1747 3.2189 H 0 0 0 0 0 0 -2.2554 6.1159 2.0150 H 0 0 0 0 0 0 -0.8535 1.3140 0.1134 H 0 0 0 0 0 0 -2.0406 0.3487 -1.7558 H 0 0 0 0 0 0 -2.0149 1.2774 -3.2278 H 0 0 0 0 0 0 1.0602 -2.5380 -1.6480 H 0 0 0 0 0 0 1.0341 -3.9873 -7.2634 H 0 0 0 0 0 0 3.4479 -4.7109 -7.4969 H 0 0 0 0 0 0 5.1136 -6.4501 -6.9048 H 0 0 0 0 0 0 2.8232 -7.4746 -3.4099 H 0 0 0 0 0 0 1.1446 -5.7466 -3.9948 H 0 0 0 0 0 0 -3.5470 3.2853 0.1450 H 0 0 0 0 0 0 -3.8834 4.8883 0.7836 H 0 0 0 0 0 0 -3.0785 4.7228 -0.7764 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 34 1 0 0 0 5 6 2 0 0 0 5 35 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 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 28 1 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 39 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 40 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 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC04465528 > 12_S_28_14_11_13 > -22.8387 > 9.75209e-05 > 1 > 12_S_28_14_11_13 $$$$ ZINC04467783 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.4051 6.7381 -2.4385 C 0 0 0 0 0 0 -5.4812 7.2340 -1.3468 C 0 0 0 0 0 0 -4.2546 6.5932 -1.0950 C 0 0 0 0 0 0 -3.4376 7.0979 -0.0717 C 0 0 0 0 0 0 -2.1999 6.3666 0.1653 C 0 0 0 0 0 0 -1.9161 5.2079 -0.4667 C 0 0 0 0 0 0 -2.9442 4.5837 -1.4000 C 0 0 0 0 0 0 -3.0441 3.4005 -1.8777 N 0 0 0 0 0 0 -2.3353 2.2830 -1.4321 C 0 0 0 0 0 0 -2.4168 1.8385 -0.0923 C 0 0 0 0 0 0 -1.6935 0.7053 0.3243 C 0 0 0 0 0 0 -0.9046 -0.0050 -0.6008 C 0 0 0 0 0 0 -0.8431 0.4055 -1.9486 C 0 0 0 0 0 0 -1.5706 1.5442 -2.3588 C 0 0 0 0 0 0 -0.0040 -0.3900 -2.9379 C 0 0 0 0 0 0 0.0919 0.2234 -4.1182 F 0 0 0 0 0 0 1.2252 -0.5656 -2.4532 F 0 0 0 0 0 0 -0.5616 -1.5855 -3.1258 F 0 0 0 0 0 0 -3.8660 5.5100 -1.8510 O 0 0 0 0 0 0 -0.6685 4.5707 -0.0494 C 0 0 0 0 0 0 -0.2742 4.5473 1.1173 O 0 0 0 0 0 0 0.0527 4.1174 -1.0894 N 0 0 0 0 0 0 1.2546 3.3633 -1.1276 C 0 0 0 0 0 0 1.9518 2.9042 0.0158 C 0 0 0 0 0 0 3.1240 2.1407 -0.1314 C 0 0 0 0 0 0 3.6048 1.8299 -1.4154 C 0 0 0 0 0 0 2.9142 2.2814 -2.5554 C 0 0 0 0 0 0 1.7321 3.0507 -2.4205 C 0 0 0 0 0 0 0.9901 3.5167 -3.4886 O 0 0 0 0 0 0 1.4765 3.2718 -4.8007 C 0 0 0 0 0 0 -3.8635 8.2199 0.6747 C 0 0 0 0 0 0 -5.1124 8.7858 0.3316 C 0 0 0 0 0 0 -5.9029 8.3071 -0.6527 N 0 0 0 0 0 0 -3.0097 8.7823 1.8063 C 0 0 0 0 0 0 -3.5668 9.9012 2.4644 O 0 0 0 0 0 0 -6.6582 5.6916 -2.2692 H 0 0 0 0 0 0 -7.3307 7.3137 -2.4690 H 0 0 0 0 0 0 -5.9166 6.8217 -3.4089 H 0 0 0 0 0 0 -1.4961 6.7881 0.8684 H 0 0 0 0 0 0 -3.0248 2.3705 0.6260 H 0 0 0 0 0 0 -1.7456 0.3804 1.3533 H 0 0 0 0 0 0 -0.3481 -0.8755 -0.2853 H 0 0 0 0 0 0 -1.5293 1.8613 -3.3904 H 0 0 0 0 0 0 -0.3436 4.2631 -2.0068 H 0 0 0 0 0 0 1.6083 3.1148 1.0165 H 0 0 0 0 0 0 3.6514 1.7903 0.7440 H 0 0 0 0 0 0 4.5020 1.2384 -1.5274 H 0 0 0 0 0 0 3.3086 2.0136 -3.5233 H 0 0 0 0 0 0 2.4565 3.7260 -4.9527 H 0 0 0 0 0 0 1.5375 2.2045 -5.0152 H 0 0 0 0 0 0 0.7928 3.7128 -5.5259 H 0 0 0 0 0 0 -5.5043 9.6442 0.8567 H 0 0 0 0 0 0 -2.8397 7.9976 2.5450 H 0 0 0 0 0 0 -2.0360 9.0697 1.4069 H 0 0 0 0 0 0 -2.9819 10.1763 3.1561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 33 2 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 34 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC04467783 > 7.34442 > 7.38926e-05 > 1 $$$$ ZINC04467784 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.6317 8.2049 -0.1096 C 0 0 0 0 0 0 0.6366 6.6985 0.0392 C 0 0 0 0 0 0 1.8074 6.0179 0.4222 C 0 0 0 0 0 0 1.7556 4.6212 0.5477 C 0 0 0 0 0 0 3.0087 3.9705 0.9006 C 0 0 0 0 0 0 4.1728 4.6477 0.9876 C 0 0 0 0 0 0 4.2170 6.1272 0.6338 C 0 0 0 0 0 0 5.1976 6.9036 0.3750 N 0 0 0 0 0 0 6.5083 6.4879 0.1302 C 0 0 0 0 0 0 6.8168 5.7713 -1.0475 C 0 0 0 0 0 0 8.1389 5.3722 -1.3126 C 0 0 0 0 0 0 9.1642 5.7039 -0.4097 C 0 0 0 0 0 0 8.8687 6.4364 0.7554 C 0 0 0 0 0 0 7.5386 6.8389 1.0367 C 0 0 0 0 0 0 7.1743 7.5172 2.1824 O 0 0 0 0 0 0 8.2052 8.0522 2.9985 C 0 0 0 0 0 0 2.9658 6.7153 0.6812 O 0 0 0 0 0 0 5.3400 3.8196 1.2813 C 0 0 0 0 0 0 5.5287 2.7032 0.7949 O 0 0 0 0 0 0 6.1211 4.3447 2.2440 N 0 0 0 0 0 0 7.3606 3.8720 2.7543 C 0 0 0 0 0 0 7.7922 4.4011 3.9894 C 0 0 0 0 0 0 9.0300 4.0142 4.5381 C 0 0 0 0 0 0 9.8526 3.1026 3.8510 C 0 0 0 0 0 0 9.4379 2.5787 2.6114 C 0 0 0 0 0 0 8.1989 2.9626 2.0632 C 0 0 0 0 0 0 10.2333 1.7124 1.9397 F 0 0 0 0 0 0 11.0443 2.7388 4.3813 F 0 0 0 0 0 0 0.5423 3.9466 0.2866 C 0 0 0 0 0 0 -0.5697 4.7294 -0.0862 C 0 0 0 0 0 0 -0.5288 6.0712 -0.2139 N 0 0 0 0 0 0 0.4128 2.4348 0.3660 C 0 0 0 0 0 0 0.5882 1.9417 1.6780 O 0 0 0 0 0 0 1.3888 8.5129 -0.8306 H 0 0 0 0 0 0 -0.3371 8.5690 -0.4527 H 0 0 0 0 0 0 0.8566 8.6757 0.8471 H 0 0 0 0 0 0 2.9745 2.9105 1.1091 H 0 0 0 0 0 0 6.0373 5.5230 -1.7531 H 0 0 0 0 0 0 8.3653 4.8152 -2.2102 H 0 0 0 0 0 0 10.1802 5.3962 -0.6107 H 0 0 0 0 0 0 9.6816 6.6642 1.4267 H 0 0 0 0 0 0 8.7940 7.2621 3.4659 H 0 0 0 0 0 0 8.8661 8.7078 2.4294 H 0 0 0 0 0 0 7.7597 8.6460 3.7964 H 0 0 0 0 0 0 5.8159 5.2361 2.6071 H 0 0 0 0 0 0 7.1774 5.1094 4.5261 H 0 0 0 0 0 0 9.3542 4.4173 5.4859 H 0 0 0 0 0 0 7.9233 2.5592 1.1007 H 0 0 0 0 0 0 -1.5215 4.2663 -0.3016 H 0 0 0 0 0 0 1.1500 1.9765 -0.2951 H 0 0 0 0 0 0 -0.5679 2.1240 0.0024 H 0 0 0 0 0 0 0.4771 1.0015 1.6721 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 31 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04467784 > 10.9055 > 0.000114376 > 1 $$$$ ZINC04467795 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.7947 6.9554 1.7730 C 0 0 0 0 0 0 7.7186 7.8171 1.1477 C 0 0 0 0 0 0 6.3746 7.4024 1.1463 C 0 0 0 0 0 0 5.4193 8.2427 0.5547 C 0 0 0 0 0 0 4.0520 7.7398 0.5527 C 0 0 0 0 0 0 3.7411 6.4982 0.9810 C 0 0 0 0 0 0 4.8460 5.5433 1.4067 C 0 0 0 0 0 0 4.8488 4.2762 1.5700 N 0 0 0 0 0 0 3.8235 3.4106 1.1796 C 0 0 0 0 0 0 3.5631 3.1839 -0.1906 C 0 0 0 0 0 0 2.5469 2.2952 -0.5840 C 0 0 0 0 0 0 1.7983 1.6117 0.3895 C 0 0 0 0 0 0 2.0656 1.8145 1.7565 C 0 0 0 0 0 0 3.0824 2.7138 2.1653 C 0 0 0 0 0 0 3.3695 2.9894 3.4859 O 0 0 0 0 0 0 2.7523 2.1970 4.4891 C 0 0 0 0 0 0 2.2176 2.0438 -2.2576 Cl 0 0 0 0 0 0 6.0148 6.2080 1.7293 O 0 0 0 0 0 0 2.3357 6.1339 0.8278 C 0 0 0 0 0 0 1.6613 6.4116 -0.1647 O 0 0 0 0 0 0 1.8173 5.5785 1.9366 N 0 0 0 0 0 0 0.5157 5.0513 2.1538 C 0 0 0 0 0 0 -0.3337 4.6186 1.1060 C 0 0 0 0 0 0 -1.5947 4.0633 1.3965 C 0 0 0 0 0 0 -2.0165 3.9277 2.7323 C 0 0 0 0 0 0 -1.1722 4.3445 3.7787 C 0 0 0 0 0 0 0.0897 4.8998 3.4928 C 0 0 0 0 0 0 1.1087 5.3921 4.8001 Cl 0 0 0 0 0 0 5.8259 9.4671 -0.0225 C 0 0 0 0 0 0 7.2021 9.7834 0.0398 C 0 0 0 0 0 0 8.1266 8.9812 0.6093 N 0 0 0 0 0 0 4.8175 10.3949 -0.6919 C 0 0 0 0 0 0 5.3685 11.5871 -1.2122 O 0 0 0 0 0 0 8.8039 5.9702 1.3070 H 0 0 0 0 0 0 9.7825 7.4010 1.6521 H 0 0 0 0 0 0 8.6021 6.8305 2.8383 H 0 0 0 0 0 0 3.2754 8.4012 0.1967 H 0 0 0 0 0 0 4.1399 3.6945 -0.9477 H 0 0 0 0 0 0 1.0175 0.9305 0.0854 H 0 0 0 0 0 0 1.4656 1.2759 2.4728 H 0 0 0 0 0 0 1.6717 2.3436 4.5054 H 0 0 0 0 0 0 2.9723 1.1373 4.3527 H 0 0 0 0 0 0 3.1373 2.4915 5.4653 H 0 0 0 0 0 0 2.4362 5.5012 2.7324 H 0 0 0 0 0 0 -0.0315 4.6902 0.0715 H 0 0 0 0 0 0 -2.2366 3.7385 0.5898 H 0 0 0 0 0 0 -2.9849 3.5025 2.9541 H 0 0 0 0 0 0 -1.4913 4.2386 4.8051 H 0 0 0 0 0 0 7.5880 10.7003 -0.3800 H 0 0 0 0 0 0 4.3281 9.8572 -1.5054 H 0 0 0 0 0 0 4.0462 10.6625 0.0317 H 0 0 0 0 0 0 4.6810 12.0928 -1.6217 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 31 2 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 17 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 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC04467795 > 4.70477 > 6.70468e-05 > 1 $$$$ ZINC04467798 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.0575 3.2099 0.2751 C 0 0 0 0 0 0 -0.9487 2.2055 0.5059 C 0 0 0 0 0 0 0.3551 2.6329 0.8195 C 0 0 0 0 0 0 1.3442 1.6589 1.0251 C 0 0 0 0 0 0 2.6821 2.1635 1.2975 C 0 0 0 0 0 0 2.9830 3.4779 1.2390 C 0 0 0 0 0 0 1.9214 4.4781 0.8007 C 0 0 0 0 0 0 2.0130 5.6950 0.4162 N 0 0 0 0 0 0 3.1925 6.3447 0.0498 C 0 0 0 0 0 0 3.5374 7.5484 0.6994 C 0 0 0 0 0 0 4.7180 8.2332 0.3520 C 0 0 0 0 0 0 5.5522 7.7289 -0.6638 C 0 0 0 0 0 0 5.1962 6.5477 -1.3420 C 0 0 0 0 0 0 4.0147 5.8639 -0.9958 C 0 0 0 0 0 0 0.6404 3.9746 0.9363 O 0 0 0 0 0 0 4.3919 3.7939 1.4708 C 0 0 0 0 0 0 5.3246 3.1003 1.0609 O 0 0 0 0 0 0 4.5641 4.8522 2.2855 N 0 0 0 0 0 0 5.7654 5.5102 2.6628 C 0 0 0 0 0 0 6.9770 5.4033 1.9368 C 0 0 0 0 0 0 8.1172 6.1199 2.3483 C 0 0 0 0 0 0 8.0573 6.9531 3.4798 C 0 0 0 0 0 0 6.8549 7.0727 4.2000 C 0 0 0 0 0 0 5.7127 6.3579 3.7903 C 0 0 0 0 0 0 9.5965 7.9250 4.0303 Br 0 0 0 0 0 0 1.0052 0.2924 0.9119 C 0 0 0 0 0 0 -0.3331 -0.0218 0.5982 C 0 0 0 0 0 0 -1.2893 0.9067 0.3935 N 0 0 0 0 0 0 2.0243 -0.8210 1.0866 C 0 0 0 0 0 0 2.5328 -0.8912 2.4026 O 0 0 0 0 0 0 -2.2329 3.7881 1.1820 H 0 0 0 0 0 0 -1.7801 3.8980 -0.5233 H 0 0 0 0 0 0 -2.9895 2.7181 -0.0046 H 0 0 0 0 0 0 3.4378 1.4394 1.5678 H 0 0 0 0 0 0 2.8987 7.9473 1.4740 H 0 0 0 0 0 0 4.9825 9.1468 0.8638 H 0 0 0 0 0 0 6.4589 8.2532 -0.9294 H 0 0 0 0 0 0 5.8278 6.1657 -2.1306 H 0 0 0 0 0 0 3.7504 4.9631 -1.5308 H 0 0 0 0 0 0 3.7148 5.2717 2.6290 H 0 0 0 0 0 0 7.0507 4.7914 1.0503 H 0 0 0 0 0 0 9.0382 6.0353 1.7909 H 0 0 0 0 0 0 6.8112 7.7168 5.0656 H 0 0 0 0 0 0 4.7971 6.4672 4.3529 H 0 0 0 0 0 0 -0.6476 -1.0500 0.4952 H 0 0 0 0 0 0 1.5751 -1.7823 0.8322 H 0 0 0 0 0 0 2.8477 -0.6668 0.3875 H 0 0 0 0 0 0 3.1438 -1.6122 2.4598 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 28 2 0 0 0 2 3 1 0 0 0 3 15 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 34 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 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 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04467798 > 5.93613 > 9.89232e-05 > 1 $$$$ ZINC04467800 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.8861 2.4000 0.2459 C 0 0 0 0 0 0 -0.6028 1.6000 0.1770 C 0 0 0 0 0 0 0.6240 2.1738 0.5602 C 0 0 0 0 0 0 1.7824 1.3862 0.4775 C 0 0 0 0 0 0 3.0259 2.0490 0.8412 C 0 0 0 0 0 0 3.0839 3.3658 1.1305 C 0 0 0 0 0 0 1.8321 4.2259 1.0060 C 0 0 0 0 0 0 1.6759 5.4961 0.9707 N 0 0 0 0 0 0 2.6926 6.4364 0.8039 C 0 0 0 0 0 0 2.8619 7.4374 1.7811 C 0 0 0 0 0 0 3.8916 8.3902 1.6586 C 0 0 0 0 0 0 4.7587 8.3677 0.5388 C 0 0 0 0 0 0 4.5481 7.3998 -0.4626 C 0 0 0 0 0 0 3.5193 6.4467 -0.3412 C 0 0 0 0 0 0 5.8083 9.2399 0.3541 O 0 0 0 0 0 0 6.1389 10.1212 1.4176 C 0 0 0 0 0 0 0.6732 3.4709 1.0192 O 0 0 0 0 0 0 4.4291 3.8728 1.3968 C 0 0 0 0 0 0 5.4305 3.5146 0.7746 O 0 0 0 0 0 0 4.4826 4.6743 2.4774 N 0 0 0 0 0 0 5.5561 5.4794 2.9453 C 0 0 0 0 0 0 6.6684 5.8408 2.1458 C 0 0 0 0 0 0 7.6572 6.7055 2.6525 C 0 0 0 0 0 0 7.5446 7.2188 3.9567 C 0 0 0 0 0 0 6.4446 6.8633 4.7582 C 0 0 0 0 0 0 5.4527 6.0005 4.2531 C 0 0 0 0 0 0 8.8655 8.4101 4.6288 Br 0 0 0 0 0 0 1.6836 0.0545 0.0169 C 0 0 0 0 0 0 0.4029 -0.4184 -0.3358 C 0 0 0 0 0 0 -0.7151 0.3321 -0.2650 N 0 0 0 0 0 0 2.8939 -0.8520 -0.1328 C 0 0 0 0 0 0 3.5035 -1.1542 1.1051 O 0 0 0 0 0 0 -2.0937 2.6856 1.2769 H 0 0 0 0 0 0 -1.7949 3.3074 -0.3509 H 0 0 0 0 0 0 -2.7342 1.8267 -0.1293 H 0 0 0 0 0 0 3.9169 1.4385 0.8848 H 0 0 0 0 0 0 2.2095 7.4678 2.6414 H 0 0 0 0 0 0 3.9983 9.1255 2.4405 H 0 0 0 0 0 0 5.1920 7.3831 -1.3295 H 0 0 0 0 0 0 3.3841 5.7137 -1.1232 H 0 0 0 0 0 0 5.3390 10.8393 1.6015 H 0 0 0 0 0 0 6.3543 9.5761 2.3377 H 0 0 0 0 0 0 7.0333 10.6849 1.1529 H 0 0 0 0 0 0 3.6115 4.7867 2.9708 H 0 0 0 0 0 0 6.7706 5.4927 1.1289 H 0 0 0 0 0 0 8.4954 6.9873 2.0327 H 0 0 0 0 0 0 6.3601 7.2617 5.7583 H 0 0 0 0 0 0 4.6089 5.7498 4.8790 H 0 0 0 0 0 0 0.2689 -1.4271 -0.6981 H 0 0 0 0 0 0 2.6043 -1.7852 -0.6183 H 0 0 0 0 0 0 3.6224 -0.3725 -0.7883 H 0 0 0 0 0 0 4.2347 -1.7368 0.9552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 30 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC04467800 > 3.03962 > 8.05914e-05 > 1 $$$$ ZINC04469936 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.5458 2.7250 -7.2950 C 0 0 0 0 0 0 -2.3730 2.2460 -6.4648 C 0 0 0 0 0 0 -2.1605 0.8678 -6.2652 C 0 0 0 0 0 0 -1.0708 0.4250 -5.4913 C 0 0 0 0 0 0 -0.1764 1.3506 -4.9119 C 0 0 0 0 0 0 -0.4023 2.7350 -5.1057 C 0 0 0 0 0 0 -1.4925 3.1771 -5.8796 C 0 0 0 0 0 0 0.8887 0.8217 -4.1315 N 0 0 0 0 0 0 2.0186 1.4142 -3.7096 C 0 0 0 0 0 0 2.3382 2.5758 -3.9564 O 0 0 0 0 0 0 2.9475 0.5310 -2.8791 C 0 0 0 0 0 0 4.2866 1.2179 -2.5403 C 0 0 0 0 0 0 5.2208 0.3316 -1.7215 C 0 0 0 0 0 0 4.8952 -0.8165 -1.4230 O 0 0 0 0 0 0 6.3846 0.8853 -1.3564 N 0 0 0 0 0 0 7.3454 0.2340 -0.6562 N 0 0 0 0 0 0 8.3914 0.8524 -0.2209 C 0 0 0 0 0 0 8.6960 2.2896 -0.1820 C 0 0 0 0 0 0 7.7827 3.2847 -0.2344 C 0 0 0 0 0 0 8.0898 4.6122 -0.0738 O 0 0 0 0 0 0 9.3733 4.9687 0.2706 C 0 0 0 0 0 0 9.6531 6.3323 0.4900 C 0 0 0 0 0 0 10.9523 6.7436 0.8451 C 0 0 0 0 0 0 11.9791 5.7914 0.9826 C 0 0 0 0 0 0 11.7086 4.4281 0.7654 C 0 0 0 0 0 0 10.4067 4.0104 0.4093 C 0 0 0 0 0 0 10.1108 2.5762 0.1761 C 0 0 0 0 0 0 10.9964 1.7216 0.2630 O 0 0 0 0 0 0 13.7329 6.3483 1.4620 Br 0 0 0 0 0 0 -4.4165 2.8852 -6.6589 H 0 0 0 0 0 0 -3.3092 3.6638 -7.7968 H 0 0 0 0 0 0 -3.8078 1.9930 -8.0595 H 0 0 0 0 0 0 -2.8323 0.1443 -6.7041 H 0 0 0 0 0 0 -0.9278 -0.6366 -5.3532 H 0 0 0 0 0 0 0.2419 3.4805 -4.6649 H 0 0 0 0 0 0 -1.6482 4.2372 -6.0178 H 0 0 0 0 0 0 0.8043 -0.1527 -3.8915 H 0 0 0 0 0 0 2.4307 0.2532 -1.9594 H 0 0 0 0 0 0 3.1365 -0.3920 -3.4293 H 0 0 0 0 0 0 4.7986 1.5037 -3.4602 H 0 0 0 0 0 0 4.0998 2.1355 -1.9807 H 0 0 0 0 0 0 6.6039 1.8291 -1.6364 H 0 0 0 0 0 0 9.1929 0.2139 0.1533 H 0 0 0 0 0 0 6.7194 3.1587 -0.3629 H 0 0 0 0 0 0 8.8664 7.0653 0.3851 H 0 0 0 0 0 0 11.1643 7.7894 1.0128 H 0 0 0 0 0 0 12.5056 3.7058 0.8733 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 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04469936 > -16.9153 > 7.7331e-05 > 1 $$$$ ZINC04470092 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 3.2327 3.9653 0.4306 C 0 0 0 0 0 0 4.6542 4.3856 0.0639 C 0 0 0 0 0 0 5.0312 5.6777 -0.0945 C 0 0 0 0 0 0 4.1811 6.8785 -0.0414 C 0 0 0 0 0 0 4.6493 8.0162 0.6671 C 0 0 0 0 0 0 3.8729 9.1948 0.7505 C 0 0 0 0 0 0 2.6262 9.2031 0.1073 C 0 0 0 0 0 0 2.1647 8.1053 -0.5874 C 0 0 0 0 0 0 2.9180 6.9248 -0.6842 C 0 0 0 0 0 0 0.9437 8.3798 -1.1126 O 0 0 0 0 0 0 0.6459 9.6961 -0.7230 C 0 0 0 0 0 0 1.7099 10.2017 0.0422 O 0 0 0 0 0 0 5.7128 3.3866 -0.1384 C 0 0 0 0 0 0 5.7247 2.0923 -0.1340 N 0 0 0 0 0 0 4.5990 1.3176 -0.0070 N 0 0 0 0 0 0 4.3751 0.7358 1.2147 C 0 0 0 0 0 0 5.0482 0.9169 2.2340 O 0 0 0 0 0 0 3.2062 -0.1418 1.2572 C 0 0 0 0 0 0 2.4333 -0.3853 0.1863 C 0 0 0 0 0 0 1.3803 -1.2765 0.5574 C 0 0 0 0 0 0 0.2836 -1.8892 -0.0873 C 0 0 0 0 0 0 -0.5820 -2.7451 0.6217 C 0 0 0 0 0 0 -0.3680 -3.0053 1.9898 C 0 0 0 0 0 0 0.7172 -2.4093 2.6618 C 0 0 0 0 0 0 1.5800 -1.5556 1.9530 C 0 0 0 0 0 0 2.7089 -0.8401 2.3394 N 0 0 0 0 0 0 3.1471 -0.7954 3.2491 H 0 0 0 0 0 0 -2.0494 -3.5542 -0.2759 Br 0 0 0 0 0 0 2.7714 0.2357 -1.0300 N 0 0 0 0 0 0 2.2167 0.0597 -1.8547 H 0 0 0 0 0 0 3.8417 1.0631 -1.1409 C 0 0 0 0 0 0 4.0909 1.5613 -2.2379 O 0 0 0 0 0 0 3.2257 3.2191 1.2213 H 0 0 0 0 0 0 2.6580 4.7972 0.8348 H 0 0 0 0 0 0 2.6985 3.5841 -0.4395 H 0 0 0 0 0 0 6.0631 5.9069 -0.3263 H 0 0 0 0 0 0 5.6109 7.9853 1.1584 H 0 0 0 0 0 0 4.2231 10.0615 1.2908 H 0 0 0 0 0 0 2.5402 6.0825 -1.2440 H 0 0 0 0 0 0 0.5051 10.3165 -1.6089 H 0 0 0 0 0 0 -0.2684 9.7034 -0.1284 H 0 0 0 0 0 0 6.6766 3.8564 -0.3381 H 0 0 0 0 0 0 0.1043 -1.7014 -1.1340 H 0 0 0 0 0 0 -1.0418 -3.6644 2.5188 H 0 0 0 0 0 0 0.8800 -2.6095 3.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 28 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 1 0 0 0 26 27 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC04470092 > 27.1467 > 7.48934e-05 > 1 $$$$ ZINC04529234 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2216 -4.9905 1.3241 C 0 0 0 0 0 0 -0.5668 -4.7703 0.0183 C 0 0 1 0 0 0 0.0829 -5.0380 -0.8168 H 0 0 0 0 0 0 -1.7861 -5.7140 -0.0371 C 0 0 0 0 0 0 -2.6959 -5.3918 -1.2273 C 0 0 0 0 0 0 -3.2375 -3.9582 -1.1291 C 0 0 0 0 0 0 -2.1675 -2.9641 -0.7161 C 0 0 0 0 0 0 -0.9635 -3.3088 -0.2116 C 0 0 0 0 0 0 0.0076 -2.3899 0.1556 N 0 0 0 0 0 0 -0.1633 -1.0114 0.0777 N 0 0 0 0 0 0 0.7580 -0.1826 0.5818 C 0 0 0 0 0 0 1.7996 -0.5887 1.0975 O 0 0 0 0 0 0 0.4887 1.2852 0.4078 C 0 0 0 0 0 0 -0.8283 1.7994 0.4452 C 0 0 0 0 0 0 -1.0587 3.1809 0.2948 C 0 0 0 0 0 0 0.0221 4.0703 0.1102 C 0 0 0 0 0 0 1.3374 3.5629 0.1033 C 0 0 0 0 0 0 1.5680 2.1814 0.2517 C 0 0 0 0 0 0 -0.1681 5.3921 -0.0440 N 0 0 0 0 0 0 -1.5046 6.2310 -0.7361 S 0 0 0 0 0 0 -2.6353 6.0272 0.1809 O 0 0 0 0 0 0 -0.9850 7.5717 -1.0373 O 0 0 0 0 0 0 -1.7975 5.3551 -2.2720 C 0 0 0 0 0 0 -0.8985 5.5216 -3.3437 C 0 0 0 0 0 0 -1.1107 4.8180 -4.5471 C 0 0 0 0 0 0 -2.2179 3.9546 -4.6726 C 0 0 0 0 0 0 -3.1169 3.7943 -3.5988 C 0 0 0 0 0 0 -2.9080 4.4959 -2.3937 C 0 0 0 0 0 0 -2.4986 3.0011 -6.2932 Br 0 0 0 0 0 0 -0.3433 -4.6417 2.1895 H 0 0 0 0 0 0 0.4350 -6.0490 1.4756 H 0 0 0 0 0 0 1.1818 -4.4749 1.3183 H 0 0 0 0 0 0 -1.4521 -6.7507 -0.0959 H 0 0 0 0 0 0 -2.3630 -5.6291 0.8852 H 0 0 0 0 0 0 -2.1311 -5.5084 -2.1535 H 0 0 0 0 0 0 -3.5228 -6.1011 -1.2790 H 0 0 0 0 0 0 -3.6618 -3.6557 -2.0870 H 0 0 0 0 0 0 -4.0430 -3.9096 -0.3955 H 0 0 0 0 0 0 -2.4387 -1.9281 -0.8449 H 0 0 0 0 0 0 0.8794 -2.6945 0.5773 H 0 0 0 0 0 0 -0.9866 -0.6856 -0.4016 H 0 0 0 0 0 0 -1.6725 1.1458 0.6092 H 0 0 0 0 0 0 -2.0729 3.5491 0.3464 H 0 0 0 0 0 0 2.1833 4.2239 -0.0195 H 0 0 0 0 0 0 2.5818 1.8048 0.2473 H 0 0 0 0 0 0 0.6434 5.9791 0.0580 H 0 0 0 0 0 0 -0.0545 6.1870 -3.2332 H 0 0 0 0 0 0 -0.4269 4.9381 -5.3748 H 0 0 0 0 0 0 -3.9654 3.1339 -3.7030 H 0 0 0 0 0 0 -3.5911 4.3814 -1.5645 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 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04529234 > 2_S_8_4_1_3 > -13.1801 > 8.16162e-05 > 1 > 2_S_8_4_1_3 $$$$ ZINC04529238 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5581 0.7147 -0.2417 C 0 0 0 0 0 0 -0.3701 1.4471 0.7424 C 0 0 1 0 0 0 -0.2599 2.5152 0.5451 H 0 0 0 0 0 0 -1.8504 1.0853 0.4959 C 0 0 0 0 0 0 -2.7869 1.8374 1.4554 C 0 0 0 0 0 0 -2.3985 1.5952 2.9220 C 0 0 0 0 0 0 -0.9260 1.9632 3.1729 C 0 0 0 0 0 0 0.0295 1.2156 2.2200 C 0 0 1 0 0 0 1.0366 1.6139 2.3652 H 0 0 0 0 0 0 0.0479 -0.2115 2.5260 N 0 0 0 0 0 0 0.8364 -0.8057 3.4283 C 0 0 0 0 0 0 1.6760 -0.2066 4.0965 O 0 0 0 0 0 0 0.6868 -2.2944 3.5286 C 0 0 0 0 0 0 -0.5726 -2.9162 3.3630 C 0 0 0 0 0 0 -0.6900 -4.3148 3.4748 C 0 0 0 0 0 0 0.4425 -5.0969 3.7682 C 0 0 0 0 0 0 1.6991 -4.4844 3.9639 C 0 0 0 0 0 0 1.8138 -3.0857 3.8362 C 0 0 0 0 0 0 2.7948 -5.2024 4.2637 N 0 0 0 0 0 0 2.9235 -6.6415 5.2014 S 0 0 0 0 0 0 2.2757 -7.7023 4.4163 O 0 0 0 0 0 0 4.3422 -6.7150 5.5763 O 0 0 0 0 0 0 1.9473 -6.2747 6.6591 C 0 0 0 0 0 0 2.4656 -5.4009 7.6350 C 0 0 0 0 0 0 1.6936 -5.0907 8.7735 C 0 0 0 0 0 0 0.4110 -5.6544 8.9299 C 0 0 0 0 0 0 -0.1022 -6.5301 7.9518 C 0 0 0 0 0 0 0.6666 -6.8425 6.8119 C 0 0 0 0 0 0 -0.6301 -5.2323 10.4638 Br 0 0 0 0 0 0 0.4732 -0.3688 -0.1562 H 0 0 0 0 0 0 1.6012 0.9794 -0.0654 H 0 0 0 0 0 0 0.3236 0.9814 -1.2726 H 0 0 0 0 0 0 -2.1231 1.3228 -0.5333 H 0 0 0 0 0 0 -2.0003 0.0111 0.6080 H 0 0 0 0 0 0 -3.8193 1.5279 1.2876 H 0 0 0 0 0 0 -2.7494 2.9063 1.2396 H 0 0 0 0 0 0 -2.5690 0.5500 3.1827 H 0 0 0 0 0 0 -3.0426 2.1817 3.5782 H 0 0 0 0 0 0 -0.6593 1.7620 4.2117 H 0 0 0 0 0 0 -0.7973 3.0379 3.0362 H 0 0 0 0 0 0 -0.5645 -0.8021 1.9888 H 0 0 0 0 0 0 -1.4561 -2.3286 3.1577 H 0 0 0 0 0 0 -1.6500 -4.7910 3.3371 H 0 0 0 0 0 0 0.3342 -6.1697 3.8343 H 0 0 0 0 0 0 2.7688 -2.5995 3.9821 H 0 0 0 0 0 0 3.6759 -4.7217 4.1856 H 0 0 0 0 0 0 3.4496 -4.9752 7.5016 H 0 0 0 0 0 0 2.0815 -4.4207 9.5269 H 0 0 0 0 0 0 -1.0853 -6.9595 8.0783 H 0 0 0 0 0 0 0.2827 -7.5114 6.0553 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 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04529238 > 2_S_8_4_1_3 > 8_R_10_2_7_9 > -23.856 > 7.03425e-05 > 1 > 2_S_8_4_1_3 > 8_R_10_2_7_9 $$$$