71117439 -OEChem-04192416293D 40 43 0 0 0 0 0 0 0999 V2000 -2.3619 -1.7912 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 1.2252 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 0.3497 -0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 2.1221 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 1.7945 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -0.0527 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.6002 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.4735 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.6420 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6376 -0.0478 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 0.3214 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -1.3143 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 0.8340 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 0.1599 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -1.6991 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9373 0.4494 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 -0.8173 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 0.0233 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -0.1395 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -1.2377 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 0.8001 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -1.3963 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5460 0.6416 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1541 -0.4567 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 3.1527 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 1.9790 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 2.3778 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 2.0854 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 2.4349 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -1.6566 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -2.0130 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3441 1.8157 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6553 -2.6804 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6844 1.1328 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3604 -1.1164 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -1.9787 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 1.6615 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8517 -2.2514 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1503 1.3731 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2317 -0.5801 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 18 3 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 71117439 > 0.6 > 2 1 > 36 1 -0.57 10 0.12 11 0.02 12 -0.15 13 -0.15 14 -0.02 15 -0.15 16 -0.15 17 -0.15 18 -0.07 19 0.07 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.48 30 0.15 31 0.15 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 0.26 40 0.15 5 0.3 6 -0.24 7 0.71 8 -0.3 9 -0.15 > 1.6 > 6 1 1 acceptor 1 2 cation 5 2 6 8 9 11 rings 6 10 12 13 15 16 17 rings 6 19 20 21 22 23 24 rings 6 2 3 4 5 6 7 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043D2A7F00000002 > 57.5821 > 30.548 > 10050765 1 18123188991808019534 10066227 49 18336827477583968322 10299344 5 18333450941456062690 10595046 47 18335141960881414216 106641 1 11600001072927488261 10968037 39 18408041814610755461 11315181 36 18408889542518710705 11524674 6 16630806629595157847 11719270 70 18342455920503375446 11963148 33 18343013410868120415 12091667 2 17312823771462626473 12166972 35 18187367649094630892 12236239 1 18186239520130669148 12516196 113 17489587861955708096 13288520 33 18412825794256833913 13533116 47 15285625570434301152 13673619 4 17704069599164864392 13685833 64 18131070441912192728 13862211 1 18272086123905067287 13885169 127 18260546701921267661 13914758 101 17095520669440871268 14178184 131 18128819836258912271 14251752 14 18334292058860222839 14251764 18 18342459240227491882 14251764 46 17060622200307883638 14849402 71 13398331530245864682 15183329 4 18040714749378683120 15419008 47 17275098414906522632 15849732 13 17894631465401132590 16087824 20 18340487748025505065 17093844 174 12823297906060556655 18006028 8 17918274255216722928 18681886 176 18335134332091192305 21150785 3 17749108894215648740 21267235 1 18412266164212814809 21315763 28 18334294245837469932 21792934 111 18130779066524740521 21792961 116 18334572426795661197 22224240 67 15410892964060833670 22956985 138 17556031191273659342 23035841 295 18342175570121670323 23198884 109 16732701645069515273 232437 2 18409730682442504135 23522609 53 18125753220439183664 23559900 14 18340480187621924441 246663 6 17561368383305500244 249057 25 18114477690400006628 249057 3 16081093709751049403 3004659 81 18260263074928720824 335352 9 18413103970994021685 34797466 226 17346604093342227796 397830 11 15625359377016736634 4073 2 17531253924010372714 4098825 35 17458336390855307878 4325135 7 18408605860086773206 44802255 64 16226031303373022339 5283156 175 18335422357193443132 54039377 194 18187933928301444403 5758199 1 12396293743034060349 58902169 19 16950568821778212782 59682541 35 17703785942761147474 59755656 215 18343866601894295470 59755656 520 17458340870786467827 6138700 20 18410572886278347827 636775 8 18337401520894317038 67123 10 18334576863306999972 8209 1 18334012796155653510 999808 66 18041008370824029419 > 478.08 24.54 1.69 0.78 21.15 0.16 0 -7.33 -3.28 -1.23 0.27 0.2 0.09 -0.47 > 1056.121 > 254.6 > 2 5 10 $$$$