2802867 -OEChem-05241312103D 47 49 0 0 0 0 0 0 0999 V2000 -0.4348 0.0514 1.9934 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -0.4208 1.5778 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -0.0290 2.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1229 -1.8208 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 4.9459 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -4.6597 -2.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2845 3.8116 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -5.8624 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.4377 1.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 1.1987 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 -1.4198 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 0.2898 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8867 0.9747 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.5147 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 2.3153 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -1.4009 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 1.4206 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -0.2990 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 1.4001 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 1.9801 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 0.2607 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 2.9844 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -3.6456 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 1.8676 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -3.6398 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 3.2082 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -2.5261 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1824 1.9984 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 3.9135 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -4.8199 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 0.1168 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -2.5192 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 2.5601 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -0.5462 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 1.8913 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -1.1816 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 2.8681 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -0.2004 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 1.6762 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -4.5020 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 4.0685 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -2.4872 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 1.8329 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 3.0817 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 1.5531 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 5.5668 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -5.4567 -3.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 5 29 1 0 0 0 0 5 46 1 0 0 0 0 6 30 1 0 0 0 0 6 47 1 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 13 31 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 15 26 2 0 0 0 0 15 33 1 0 0 0 0 16 27 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 2802867 > 0.8 > 1 5 6 3 8 9 4 7 2 > 44 1 0.01 10 0.06 11 0.06 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 1.45 20 -0.15 21 -0.15 22 0.09 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.63 3 -0.65 30 0.63 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 -0.65 40 0.15 41 0.15 42 0.15 46 0.5 47 0.5 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.27 > 6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 7 29 anion 3 6 8 30 anion 6 10 13 15 22 24 26 rings 6 11 14 16 23 25 27 rings 6 12 17 18 19 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002AC4B300000001 > 88.3127 > 61.032 > 10305334 12 15074599687257920414 10815517 723 18057328491083140059 10871710 139 18190192362984617944 10906281 52 18188497853160013065 11045515 52 17981329211413504970 11477941 20 17833009495748432404 11488393 25 17835815101398043531 11513181 2 18264211313952287980 12160290 23 18342170102913464859 12660671 118 16676190235437864643 12788726 201 18262508320748945619 13257819 37 18410582755902126037 13383661 66 17273108398071562415 133893 2 17406843877978554545 13681431 1 17331105608500077451 13690498 29 18125460832582413702 14114206 34 17899412270823727450 14114211 80 18197797530216923153 14556957 393 17755035416555924236 15131766 46 15142391228326242124 15163728 17 18119825611630315057 15198563 99 18194688300480068727 15475509 35 11380964075634963405 15575132 122 18333737884137540573 15684973 49 18263345015482198698 15775530 1 17840847879171335569 15878777 1 13157234747875158675 16991981 162 18336265750983706757 17980427 26 17096081381900785922 1813 80 17623854930239882818 20775438 99 17843368964807615156 21365058 113 17474676525219550167 21860390 5 17254828677139515957 23559900 14 17544183892747596857 24893989 43 16189945417152616765 25265897 201 17905934415175964812 26353 1 17837485624052599547 3057174 1 18196931067861504791 3388396 114 17252609261807460028 340366 18 18193839246039934426 3552219 110 15000830265848767936 376196 1 17825109207801589305 4017518 198 17840856388230197718 437795 70 17842817079396720247 4394409 98 17835547937463860214 44249763 50 18341055233079184540 4461854 278 18270137820173262651 44802255 64 18265075577753169366 5081480 168 17543324499978186711 5219985 13 18261674757701843477 5223283 242 17479696822878209719 6608658 132 18265047106314873199 > 584.89 10.12 7.45 2.23 16.22 3.75 -0.1 -9.75 5.65 -15.08 5.35 1.14 0.92 -0.59 > 1243.896 > 326.1 > 2 5 10 $$$$