13870116 -OEChem-04252404573D 42 44 0 0 0 0 0 0 0999 V2000 4.1590 -1.8599 0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 0.6820 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 0.1767 -0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 -0.5985 0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -0.4836 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 -1.2024 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 0.9211 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -1.2478 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 0.8065 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 0.4808 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8173 -0.6962 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 1.7751 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 -0.1824 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.1049 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 2.0825 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 -1.1531 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 1.3844 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 -0.8755 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 0.3947 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -2.6758 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 1.1667 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 -1.8309 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 -1.6164 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 1.9839 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 0.5247 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 -0.7654 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 -2.2988 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 1.2918 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1637 1.3549 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0576 -0.2019 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4280 -0.2437 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 -1.7457 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 2.5367 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 3.0883 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -2.1541 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 2.3781 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -3.2126 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -3.4070 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 -2.0689 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 0.4272 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 2.1110 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7096 1.3429 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 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 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 13870116 > 0.6 > 2 12 15 9 6 20 5 13 8 7 11 17 10 18 16 3 19 4 14 1 > 24 1 -0.36 10 0.41 11 0.27 12 -0.15 13 0.31 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.81 5 -0.62 6 0.37 7 0.37 8 0.27 9 0.27 > 4.2 > 7 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 10 cation 6 13 14 16 17 18 19 rings 6 3 4 6 7 8 9 rings 6 5 10 12 13 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00D3A42400000002 > 89.1229 > 35.555 > 10906281 52 18042136504293122316 12107183 9 17838909126664801145 12236239 1 18343585131823922939 12516196 113 18411980278130812657 12596602 18 17846784000688701729 12916754 54 18268431239869562546 13073987 5 18342740693639857953 13140716 1 18118682369209643984 13167823 11 18411982460000514259 13533116 47 18202001014592979907 13540713 4 18120076313909817332 13544653 18 18186242813959323549 13551218 46 18341333310404045639 13583140 156 16056024719946379835 13685833 64 18259989279923098259 13862211 1 18187362134123721456 14251764 18 18343868831941813507 14341114 176 18412269432540677547 14863182 85 18335707152675928102 15196674 1 18337108977622905973 15880784 105 18271811185325373131 17492 89 18192143790272101226 17834072 33 18342458162064177937 17857418 61 18413105087279206559 1813 80 17603590707353200212 19141452 34 18412826876398675599 200 152 18412543223979001793 20028762 73 18341328903219616742 20612939 158 17968382359144185277 20645477 70 18261110759781208806 21065198 48 18273219664231818609 21267235 1 18408892819035392927 21279426 13 18189610554083215541 21641784 216 17386300808752152564 22224240 67 18338790226351262656 22950370 63 18410297986310849055 23402539 116 18335697256343329485 23522609 53 17976857253375025132 23557571 272 16588013615472249261 23559900 14 18270954756747677729 26918003 58 17603305981344793385 2871803 45 17967531246569742634 300161 21 18342452651568337673 3004659 81 18187085018639419662 314194 84 18411981390495771675 34797466 226 16988570142488445256 3545911 37 18411138060386330040 4073 2 18187651365701015003 4214541 1 18410857625472485785 42630746 31 18335139804454221738 4325135 7 18333452058347883732 46194498 28 17240483662712377893 465052 167 18413113852806817783 5104073 3 18339641140116993304 542803 24 14620799310056838801 59682541 35 18335697299883924688 67856867 119 18198622323231041081 9709674 26 18333455335297199426 9971528 1 18334860510951794876 > 405.49 14.11 2.11 0.81 9.7 0.55 0.04 4.03 1.84 -2.12 -0.33 -0.08 -0.09 -0.14 > 864.293 > 226.1 > 2 5 10 $$$$