69366819 -OEChem-05052422503D 39 42 0 0 0 0 0 0 0999 V2000 3.2158 -2.1016 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 0.1370 -0.0974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -0.4283 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.8679 -0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 1.9428 0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 2.8893 0.4316 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 0.5230 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -0.7538 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -1.7362 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 0.7036 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 1.6669 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -0.8784 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -0.3966 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.2468 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 1.5039 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 0.6843 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.4462 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 2.9615 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 0.7157 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1295 -1.4150 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -0.3341 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -2.8628 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 0.2462 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -2.5438 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.9340 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -2.7886 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 2.3754 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.4954 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -2.2940 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 3.9478 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4347 1.5509 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 -2.2286 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 -0.3104 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -3.8289 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -3.0389 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -2.3518 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -0.5412 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.2303 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 0.1293 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 10 2 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 69366819 > 0.6 > 4 2 5 6 7 3 1 > 30 1 -0.36 10 0.41 11 0.31 12 0.08 13 0.1 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.47 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 23 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.87 5 -0.62 6 -0.62 8 0.1 9 0.74 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 10 cation 3 5 6 18 cation 6 13 16 17 19 20 21 rings 6 3 4 7 8 9 10 rings 6 5 6 7 10 11 18 rings 6 7 8 11 12 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0422742300000004 > 116.0311 > 50.966 > 10411042 1 18267864982617802146 10693767 8 18059569170182193278 10906281 52 18268449999759171273 10967382 1 18411981398921864258 11471102 20 18340483460671398441 12011746 2 18413112770812162540 12236239 1 17275108370761493689 12293681 160 18053123979766631624 12403259 226 18335976541466863917 12403259 415 18334287712986750845 12553582 1 18271798038662646862 12788726 201 18271246010752978680 12838862 33 18268410465165811080 13134695 92 17846488271101228809 13140716 1 18052247694520347032 13402501 40 18335982051725086933 13540713 5 18120948200797230936 138480 1 18339922713809931481 13862211 1 18413105078314985358 14790565 3 17616815878326769440 14866123 147 17692814787831449979 15099037 51 18411983597792100071 15196674 1 18410291368056331107 1601671 61 18410292527354622669 16945 1 18411142454807923408 17349148 13 17704355476693717951 17492 89 18123186806039632554 18222031 100 17917705799267988023 19591789 44 18410570661263742315 200 152 17989204850273776833 20645477 70 18272936050171315055 21029758 11 18342176669659866825 21033650 10 16154551939594589180 21267235 1 18341622532984364679 21279426 13 18264202509617172069 21637258 2 15841276948236878502 21641784 216 18188226320299428452 221357 26 18410848868155397925 221490 88 18265054815791433339 22182313 1 18267561615897579536 22289505 5 18409725157885278269 2334 1 18339926992108418072 23402539 116 18272927241167056191 23558518 356 18191599544563306168 23559900 14 18410006654389442856 23569914 152 17050488843411658644 23622692 118 18193837047042876970 25147074 1 18193848046332406608 2748010 2 17979638167209834456 2871803 45 18411704279448251556 3004659 81 18113898213596786234 335352 9 18411981398710828981 34934 24 18341323487750380010 5104073 3 18341328890634265705 5283173 99 18116145584972076949 59755656 215 18410296896080609774 9709674 26 18263080080234237227 > 441.67 10.94 2.82 0.83 5.73 0.48 0.13 -3.25 2.87 -1.53 -0.77 -0.29 0.03 0.13 > 983.716 > 231.1 > 2 5 10 $$$$