59467587 -OEChem-04232405303D 53 54 0 0 0 0 0 0 0999 V2000 -3.9504 1.0611 1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 1.0239 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 -1.7180 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 2.7185 -0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -2.2495 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9023 0.1057 -0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4785 -0.0245 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 -0.6633 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4402 1.2743 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -1.1365 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 0.8359 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7585 0.5215 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 0.1874 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -0.7029 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -0.2144 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -1.0864 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -0.5393 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -0.4159 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 -1.0940 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 0.8422 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -1.3957 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 0.5109 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 -0.8707 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 1.3674 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 1.2555 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2194 -3.1160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 3.5227 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1007 -1.5456 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -0.0574 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8585 1.9498 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2998 1.8390 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -1.8651 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 -1.6404 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2158 1.7190 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 0.2604 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1342 -0.3524 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2324 1.1696 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6367 1.0602 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -1.7319 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 0.8123 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 0.6083 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.4838 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -2.4613 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -2.1306 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4976 1.6638 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 1.9808 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5911 0.3190 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 -3.6386 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 -3.4300 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -3.4135 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 4.5682 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.3791 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 3.3742 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 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 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 59467587 > 1 > 2 38 12 47 92 80 23 82 13 79 57 4 73 56 45 55 61 81 43 44 36 97 84 90 95 78 68 71 41 49 60 53 59 85 37 30 18 58 93 77 54 32 72 74 83 89 42 64 91 101 24 26 94 1 66 29 76 98 39 88 48 3 46 25 65 67 63 14 96 100 50 15 28 9 40 10 86 69 51 87 21 99 70 19 75 11 52 6 7 16 33 17 35 20 27 34 22 8 62 5 31 > 33 1 -0.57 10 0.3 11 0.3 12 0.27 13 0.62 14 -0.14 15 -0.14 16 0.54 17 0.03 18 -0.14 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.81 7 -0.66 8 0.27 9 0.27 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 6 17 20 21 22 23 24 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 038B674300000002 > 99.0607 > 40.608 > 10162869 55 18272360992831907622 10411042 1 18049445834795049594 10554248 39 18410578383493647854 10625338 86 16515399668962103957 10763959 59 18113619005740380868 10835480 77 18335421296088815731 11186622 174 18409449172356826146 11315181 36 18413109473010722963 11386260 185 18413674617191721188 11719270 70 17632295640388054142 12838862 33 18340480162780515904 13008946 170 18131345354659397616 13533116 47 18412547583608489754 13668630 136 13973965402749872147 13878862 14 18334847355551675332 14117953 113 18271252634611174062 14251764 18 18201722851294205394 14429380 56 18410567397009424421 14556957 393 17846786204872964745 14767858 380 17847058892161054979 15142383 8 17530964696585829324 15183329 4 17917717898016748554 15301273 46 16805325470141740962 15419008 47 17530679901119917101 1577012 14 17988372489516422217 18335252 114 18409163299011766452 20157964 124 18413393128913162410 20554085 129 16515396370527421217 21033648 29 17240475961514313964 21150785 3 16630527349330540033 21315759 40 17632296739915012235 21792934 111 18410569623042602672 23081809 10 17917718976132960299 249057 25 17917721175224657953 255183 451 17985275063095327254 2838139 119 18409451363069735041 328310 630 18339934787833133337 335352 9 18413113845234897278 34797466 226 14333124204346286290 4073 2 18041288772127760658 4325135 7 17846499236326217589 44555599 121 18271253733568842569 4760202 170 18337941334534544685 504579 68 18202006555042341053 58902169 19 18201714068275970229 6371009 1 18272092690388220265 > 516.34 27.61 2.57 1.2 28.46 0.8 0.17 4.39 9.72 -5.99 0.09 2.81 0.26 -0.73 > 1066.819 > 297.1 > 2 5 10 $$$$