66545080 -OEChem-05132417373D 54 57 0 0 0 0 0 0 0999 V2000 5.5244 -1.2327 0.5835 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2298 0.0975 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 -2.1549 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8493 0.4687 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 0.1550 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 1.1089 -0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9023 2.4480 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.6963 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -0.4883 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 0.1503 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 0.1390 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 0.1334 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 -0.4796 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.7722 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 1.0060 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.7111 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 1.0004 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -0.7166 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8976 -1.4253 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 0.6416 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3364 -0.9617 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -1.2326 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 -0.1547 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 -0.1027 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 1.5677 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 0.8345 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2085 1.0940 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8082 -0.6413 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 1.2786 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -3.2277 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 1.3294 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -0.4907 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -1.7509 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 0.7973 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 1.6813 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -1.3876 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 1.6743 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -1.3908 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -2.3069 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.3779 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4941 -1.9368 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.5449 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6169 1.7350 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0520 1.7188 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 -0.3251 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8602 -1.7339 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4937 -0.2486 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7439 1.2707 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 2.1751 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -3.8185 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2861 -2.8454 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0673 -3.8731 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4060 3.1446 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8908 2.6123 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 31 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 66545080 > 1 > 2 10 36 13 43 12 11 21 38 30 20 17 24 41 46 35 34 26 9 32 7 47 45 44 33 16 1 15 23 3 31 49 8 37 6 29 22 42 14 4 19 48 18 5 25 27 40 28 39 > 44 1 -0.08 10 0.1 11 0.05 12 0.33 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.34 3 -0.36 30 0.28 31 0.57 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.87 53 0.37 54 0.37 6 -0.57 7 -0.8 8 0.51 9 -0.14 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 5 1 6 12 13 14 rings 6 10 11 15 16 17 18 rings 6 13 14 21 23 25 27 rings 6 9 19 20 22 24 26 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03F765B800000002 > 108.3581 > 55.905 > 10162869 55 12535623873827940672 10299344 5 18411136948855126002 11135926 11 17095237033958740291 11315181 36 18131637802986898891 12013929 2 18342740694188282438 12082328 90 18410008870993975143 12089408 11 18409167744835648318 12144603 126 18334857203605281579 12522641 33 18413392016970729342 14040221 8 17917434194211195961 14118638 360 16056609707124003434 14251764 18 18409450310913413142 14251764 46 18410855455833201000 15061470 23 18410009927355612504 15065858 18 16702299053270962926 15183329 4 17676761046071819930 15247644 1 13830132793099315708 15347591 1 17533513471159017328 15419008 47 15913327975296282802 15461852 350 18343304807213119478 15510794 2 17313109652458702587 1577012 14 18334007302951011107 16087824 20 18186801352939387364 16728433 110 12895064124288616899 18335252 98 11963387431865319760 20105231 36 14851606583072346776 21792934 111 18410006651329521288 21792961 116 15068613881853271086 232437 2 18187083957502688995 249057 3 16845569841954479489 3092352 35 18260266361433452587 33684 2 18335139782863347320 4339292 15 17059767940704978751 44389302 135 18340761552275092962 4625314 4 18272088331017227556 4874694 18 17561363967647026311 5381727 24 17967817172103399555 58083652 198 15626221350898359195 59521270 166 18343580712492564165 6009941 240 16588310522841331042 6126387 218 18408604759836809809 6691757 9 17846506941941190995 67123 10 18333732416406172385 99344 41 18412546513381268430 > 609.26 39.54 1.92 0.92 1.6 0.74 0.01 -8.26 1.22 -4.1 0.32 -0.33 0.05 -2.64 > 1315.567 > 336.2 > 2 5 10 $$$$