2999946 -OEChem-04232405453D 53 56 0 0 0 0 0 0 0999 V2000 -5.3913 -0.4205 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 -1.0449 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -0.9330 0.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -0.1872 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 1.0152 0.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 2.9941 0.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.9321 -0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 2.9489 0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 -3.5909 -0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1081 -1.5922 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -0.5999 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1606 -0.6531 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 0.3609 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -0.3064 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 0.2728 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -1.0620 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5003 0.1560 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -0.4237 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.8795 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 0.9506 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 1.6132 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 0.6191 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 1.3426 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -1.1039 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4177 1.5710 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8790 1.2124 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -2.4642 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 -0.3884 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -1.8309 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7659 -0.2674 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -2.5233 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -1.8482 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -0.1626 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -1.5217 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.2102 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -1.2035 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 0.5458 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 1.3301 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.0169 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6167 0.5222 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8701 1.8083 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2543 -2.1646 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8485 1.5740 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 3.3357 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 3.3898 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 3.2887 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 3.5725 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -2.1411 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -2.3576 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6031 -2.0930 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 0.5249 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5805 -0.9281 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0263 0.1506 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 25 1 0 0 0 0 7 28 2 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 27 3 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 26 43 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 2999946 > 0.8 > 2 11 17 19 25 26 10 23 21 20 12 22 15 14 16 18 3 8 9 4 13 24 7 1 5 6 > 37 1 -0.36 10 0.37 11 0.37 12 0.37 13 0.37 14 0.41 15 0.1 16 0.07 17 0.08 19 -0.15 2 -0.36 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.41 26 -0.15 27 0.48 28 0.39 29 0.28 3 -0.84 30 0.28 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.62 6 -0.9 7 -0.62 8 -0.9 9 -0.56 > 5.2 > 12 1 1 acceptor 1 3 cation 1 4 cation 1 6 donor 1 8 cation 1 8 donor 1 9 acceptor 3 5 6 21 cation 6 15 17 19 22 23 26 rings 6 3 4 10 11 12 13 rings 6 5 14 16 18 20 21 rings 6 7 18 20 24 25 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 002DC68A00000002 > 154.9329 > 60.938 > 10411042 1 17836365952471614438 10673678 19 18041295360675605940 10693767 8 17845934010025117886 10763959 59 18186521020598141788 11135926 11 18201444648888032071 11497681 19 18056193812310864271 12236239 1 17275388706912527123 12403259 415 18260266377884892673 12516196 113 8935003672083689407 12730499 353 18335138678835517971 12788726 201 16988568948977699971 12838862 33 18342165675682649674 13402501 40 18186796972289023365 13583140 156 18409448086131299671 13782708 43 18040439901347386107 13947920 75 15913327983606972431 14068700 675 15626221312243113992 14294032 229 15912497775888782801 14681490 219 18272366430282025521 15081414 286 18339644550416763672 15183329 4 18060136531129641796 15439362 3 18197494250234731960 16991971 28 18051133593269766918 18335252 114 18342168947693563452 18681886 176 16630233758087829722 21033648 29 18113892809873696273 21267235 1 18272384065970987802 21792961 116 18335423409919632990 221357 26 18341888567628090460 22224240 67 11097862899682677620 22393880 68 18341883138805116318 23522609 53 15841009878100502803 23559900 14 17703500112407881248 23569914 2 17247466639597285357 249057 3 18131070450734294598 29717793 49 17275107228189689740 3004659 81 17489861626949138094 3178227 256 18340781398321383530 335352 9 18342745122531738518 3633792 109 18202845453099032480 4058900 60 18261116214342416603 59682541 35 10303804368584678558 59755656 215 18335137561837708663 > 570.78 18.71 2.48 1.47 2.29 0.27 -0.1 -4.44 -5.77 -1.97 0.2 2.26 -0.17 2.9 > 1247.394 > 307 > 2 5 10 $$$$