54147296 -OEChem-05042421113D 73 75 0 1 0 0 0 0 0999 V2000 6.1062 3.3090 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 0.1145 -1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.6494 0.5708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5005 -0.3913 -0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1110 0.2207 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2099 0.9034 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 0.7477 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -2.1595 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 -0.3370 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1934 -0.5023 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3716 -0.1926 2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -2.6107 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -1.8712 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 0.3574 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2668 -1.7564 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.0213 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2970 0.3644 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4152 0.9907 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -0.6657 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7975 1.0913 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.1427 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 1.2416 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 -0.8446 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2898 -0.3090 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8323 1.7800 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 2.0859 0.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1969 -0.0349 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3153 1.3471 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2509 -2.1079 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -1.1734 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 1.1042 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 1.7840 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 1.0222 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6368 0.0387 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 1.6987 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 -2.7897 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.3763 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 0.2436 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 0.8541 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 -0.2683 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -0.8085 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -3.6902 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -2.4618 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -1.7955 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -2.5364 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 -0.1368 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 1.4019 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -1.7657 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -2.2592 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 -2.3702 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 0.9920 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2169 0.8950 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 -0.6601 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5095 0.4256 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1012 2.0029 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -1.6421 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6971 1.6811 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 1.8391 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 1.1437 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2955 -0.9790 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3105 -0.2648 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6684 -0.7577 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9895 1.2224 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7958 1.8648 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5028 2.7905 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 2.3314 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1534 -0.5609 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 1.2494 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 1.9588 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2138 -2.5980 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 -2.6842 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 3.8319 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6855 0.6291 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 3 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 2 3 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 M END > 54147296 > 1 > 1 4 32 19 54 44 30 18 50 69 68 71 53 14 57 13 65 61 63 31 2 35 42 3 56 64 38 52 46 62 21 37 73 39 67 15 6 16 29 23 20 12 34 9 70 66 17 24 58 27 51 33 8 7 40 10 45 25 49 28 48 5 43 36 47 41 55 59 26 74 11 72 60 22 > 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 > 8 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings > 29 > 6 > 0 > 0 > 2 > 0 > 1 > 1 > 033A38E000000001 > 84.2928 > 50.942 > 10 15 18113337505642141017 10076449 9 10087639316905650851 11181472 205 18059583421336809265 12082328 90 8646497310820270363 12516196 113 11746935395626416662 12664476 115 18259982683196547940 12838862 33 17603855707937727773 13150687 139 17775292642370838487 13533116 47 17604139338598053642 13617811 41 15267347322976900344 13685833 64 8142085364070297166 14251764 18 17676488363235743435 14937079 2 18334859463159915525 15131766 46 17913760898015207640 15183329 4 14189582944466117308 15301273 46 18186522094618929747 15461852 350 18131630119686292055 15840311 113 18333732420363789669 16120349 18 18341608205274184573 18335252 114 17704069598906349128 18335252 98 9007057968082411346 21033648 29 18339628053926856312 21150785 3 16200429153291032379 21521721 280 18412823586538038403 21792934 111 18187358814151392572 22224240 67 18334012792193281347 23559900 14 16805611429507115180 249057 3 16056589976724584709 335352 9 18113339721977284263 3633792 109 18202569466356880536 395649 100 18336260254755357151 5758199 1 18408040698246455619 59682541 35 18114185242208466033 67123 10 18413106165869814325 9663363 56 17988923354713695226 9962374 69 11386665039609120529 > 585.07 27.83 2.27 1.19 33.34 0.11 -0.02 14.91 -0.19 -2.43 -0.21 -0.28 0.02 1.56 > 1196.855 > 338.4 > 2 5 10 $$$$