25237200 -OEChem-05052417433D 53 55 0 0 0 0 0 0 0999 V2000 -3.5912 -2.2631 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -0.9065 -2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 -0.8787 2.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 4.4110 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8889 -1.8171 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 2.8232 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 3.7640 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 0.1267 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -0.9264 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 2.1572 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 1.8278 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 1.3659 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -0.0973 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -0.9200 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -0.2400 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -0.2260 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 2.3811 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 0.9179 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 1.1339 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 1.1478 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -1.8220 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6849 -1.0458 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 3.2157 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 3.2791 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -2.8370 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6418 -2.0608 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 -2.9564 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1144 -1.4431 -2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 -1.4090 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 -2.6048 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 -4.0970 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 1.5567 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -1.0555 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 1.6610 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 1.6859 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 3.3379 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.7103 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -1.7432 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 -0.3561 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 3.9513 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 -3.5343 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -2.1539 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4544 -3.7467 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 1.8434 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -1.9457 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 -2.1753 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.6428 -3.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -1.8976 3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -0.6068 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.1514 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -4.5203 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 -4.3530 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 -4.5090 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 23 2 0 0 0 0 5 30 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 21 2 0 0 0 0 9 22 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 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 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 25237200 > 1 > 1 9 12 16 5 8 10 15 6 13 7 11 3 14 4 2 > 42 1 -0.23 10 0.09 11 0.09 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.66 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.06 41 0.15 42 0.15 43 0.15 44 0.37 5 -0.57 6 -0.37 7 -0.51 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 6 11 14 15 16 19 20 rings 6 8 10 12 13 17 18 rings 6 9 21 22 25 26 27 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018116D000000001 > 131.6779 > 45.679 > 10305334 12 18340779135322037331 10928967 22 18129107882144085284 117089 54 18410862091606146678 12107183 9 18270135608006194017 12422481 6 17489023735439789038 12559416 138 18270952544766258902 12655387 17 18339380599797105431 13782708 43 17749384909825346043 14114206 34 17750225920372359412 14279260 333 17971473993037753826 14347332 77 18410012152005980667 14429380 30 18410007737227856894 14659021 117 18336252454123654328 14844126 61 18200303299994251800 14866123 147 18340209601331444217 15399243 27 18338534013660972070 15728490 83 18337674100819807882 17492 89 18339077193594138460 17909252 39 18267305507424740536 19311894 1 18336829667399299200 19315092 285 16556750187631386924 20775438 99 17474087174424030571 208703 8 18410569591780280730 21133665 82 17761494690812923284 23428019 142 17458916929190560418 3383291 50 18268431227180294361 404807 14 18336834203560646659 437795 96 17913213053171454342 44062 13 18337113354284543712 484985 159 18336260142294020295 56633871 153 18341344339964003265 58260988 647 18117280479326648723 6431902 208 18410570661532767710 70251023 43 18265615570879358225 7970288 3 18267303312401039735 > 598.66 15.51 5.16 1.88 17.39 2.19 0.04 -18.43 0.43 -1.72 -0.38 -1.96 -1.28 -0.03 > 1292.169 > 326.6 > 2 5 10 $$$$