54679442 -OEChem-04192418003D 44 46 0 0 0 0 0 0 0999 V2000 -0.8223 0.6590 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 -2.9028 1.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 -2.6144 -0.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 2.2574 1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -1.5086 1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -0.4795 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 2.4821 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8293 2.0469 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 0.8779 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 1.5672 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1388 -0.1237 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.3260 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -0.4147 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -0.0770 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -1.1358 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 -1.9326 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -1.5034 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -0.4826 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 0.6291 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -1.6213 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 0.6023 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 -1.6482 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8045 1.8344 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -0.5364 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 3.6987 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 2.5739 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 2.7690 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 1.2382 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 0.3816 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 2.3967 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 1.3603 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7263 -1.0497 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 0.2674 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 -2.0300 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 1.2143 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.3751 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 -2.5218 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 1.4620 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -2.5342 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.5572 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 2.1064 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 3.6697 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 4.5441 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 3.7965 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 36 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 24 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 54679442 > 0.8 > 1 25 36 10 29 3 16 13 9 24 4 23 38 39 31 14 21 18 20 15 5 37 7 17 8 33 28 22 34 12 6 27 30 2 11 35 32 19 26 > 31 1 -0.53 10 0.14 11 0.14 12 -0.14 13 -0.03 14 0.08 15 0.03 16 0.62 17 0.62 18 0.12 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 0.3 3 -0.57 34 0.37 35 0.45 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 5 -0.54 6 -0.55 7 -0.73 > 5.8 > 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 18 19 20 21 22 24 rings 6 5 12 13 14 15 16 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 209 > 0342579200000001 > 65.9697 > 50.772 > 10319926 262 18260539056995675394 11045977 3 18335141998992631903 11421498 54 14562805522052983900 11595378 159 16226038951622359461 12011746 2 18336549330483400885 12166972 35 17989486338056593281 12236239 1 16128656319004571119 12403259 415 18410294722098728681 12596602 18 15140976066329259813 12633257 1 18115009913824569576 12769317 202 18192699065018380581 12788726 201 18198622134189040600 13402501 40 18409448055232890548 14341114 176 18410581681864967729 14866123 147 17042329338027055266 15003188 100 18341041987082779341 15081414 286 18271811237609187960 15295992 7 18271240616347706320 17349148 13 14405187274319745070 20554085 129 17313376791689036617 20567600 254 18114454575127956247 21033648 29 18261100864393083589 21033650 10 13613703854956659058 21065198 57 18337112374984443098 21133410 127 17753322364556064845 21279426 13 18194403281976029356 21285901 2 17987242123481869452 21475661 188 18409162225343977321 21792961 116 18338531742482407974 22122407 14 17632030675876890465 221357 26 18271241621117203301 22289505 5 18343022164664343108 23227448 37 18341609356552455399 23558518 356 18051680346494599230 23559900 14 18410012151900076315 3004659 81 18041847191186063646 474 4 18343300375186353345 495365 180 17988633121322943106 508706 21 18259977189463559477 5104073 3 17824551773287094803 59755656 215 18264776467614679174 7399639 24 17476077307554358520 9709674 26 18265613367286795811 > 476.07 11.8 3.18 1.15 2.61 1.46 -0.17 1.98 0.57 -1.01 -0.73 0.14 0.01 2.24 > 1029.26 > 259 > 2 5 10 $$$$