13934769 -OEChem-04162402213D 48 51 0 0 0 0 0 0 0999 V2000 1.4968 -1.8556 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 2.6672 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 0.4374 0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -0.3774 0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.0267 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -0.0694 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 0.0493 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -1.0228 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 0.5192 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -1.2820 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 1.6551 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -0.8104 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -0.6287 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 -0.8517 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 1.6304 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 0.3261 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 3.0403 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8227 0.0591 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -0.7230 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -2.0884 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.2732 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5533 -2.1390 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -0.9594 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8735 0.6646 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 -0.1174 -2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.5764 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 1.2740 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 1.9593 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 0.7781 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 -0.5914 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 0.6060 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -0.8138 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -1.9363 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -1.3148 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -1.5989 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -2.2066 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 3.0478 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 3.5077 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 3.6713 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 0.1359 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 -1.2730 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -3.0231 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2355 1.1795 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 -3.0987 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -0.9988 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6410 1.2051 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -0.1890 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 1.0473 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 25 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 13934769 > 0.8 > 3 10 1 8 15 14 12 7 6 9 11 5 13 16 17 2 4 > 35 1 -0.57 10 0.41 11 -0.12 12 0.47 13 -0.14 14 0.09 15 0.47 16 0.09 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.84 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.37 6 0.37 7 0.27 8 0.27 9 0.11 > 4.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 6 13 18 19 24 25 26 rings 6 14 16 20 21 22 23 rings 6 3 4 5 6 7 8 rings 6 9 11 12 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00D4A0B100000003 > 81.6563 > 40.621 > 10 15 13912322357692332341 10670039 82 16805597024091950413 10693767 8 18271240517865093990 10835480 77 18335983185175012048 11135609 201 11170207504989412382 11497681 19 18194404627383071931 11724838 91 8070017861859400137 11796584 16 16950288425428851602 12166972 35 17632856429798306553 12236239 1 17489872643687821944 12730499 353 17894632543685941155 12838862 33 18340483474548388996 13533116 47 18060420227068785160 13544592 145 18114185258755352067 14068700 675 17418092092035850032 14251752 14 17846496998611443321 14681490 219 18410008814990724769 14931854 50 18041290859687509678 15082195 135 18114755914360891412 15119646 104 17775010046444397855 15183329 4 18411134719529547179 15188451 53 16200149867856424022 15475509 35 14045197212422234148 1601671 61 15791724201008876695 16988056 13 18261951954902093068 17349148 13 16343709867454039881 17857418 61 17632859724280691783 18222031 100 18201721730687711754 18608769 82 17240494632639347243 200 152 18202007620210132546 20028762 73 17703792483965282550 20612939 158 18411984675892350793 21033648 29 17458909343877167426 21279426 13 18259987089141435795 21792961 116 18041565733415232238 22061861 79 18409728465389884855 221357 26 18408321064478298660 2215653 11 18408041809957247983 22393880 68 18114460158063818947 23081809 10 17632864144018343345 23522609 53 17559138612342965769 23559900 14 18336264638766310545 23569914 152 17397797122233682495 29717793 49 18060424607592379660 3004659 81 17988922266800150726 3009799 131 18334014991142508690 312425 54 11527682903134398823 3663271 9 11097852974308590997 3882209 13 17466488024494928362 4015057 19 18341053025053758857 4073 2 18114468979963275867 4098825 35 18411139160911106643 46194498 28 17967534592924604764 542803 24 14056717959138857683 59682541 52 18411134723228480807 59755656 215 17968093097248899983 59755656 520 12179852714073527481 7471813 234 17847066596742145152 960060 61 18060134371130265977 9658208 31 17022906795517584283 > 513.37 17.88 2.19 1.36 15.72 1.04 -0.08 -2.8 7.8 -3.71 0 1.91 -0.25 0.63 > 1123.807 > 277.1 > 2 5 10 $$$$