3550688 -OEChem-06191306113D 46 47 0 1 0 0 0 0 0999 V2000 -7.5483 1.3555 0.0138 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 1.2183 -1.8522 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1451 -0.5916 -0.8664 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -1.6074 -0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.7702 1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 0.5427 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 0.8423 0.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -0.9798 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -2.0171 -0.5498 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9216 0.5593 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 -0.2564 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -1.1765 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.0037 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -3.5010 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 1.2796 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -0.4418 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 0.9987 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.7226 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 0.5345 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 -0.1774 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 -0.2955 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 0.3558 1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 1.1571 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 1.0677 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 1.3400 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8907 0.6522 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 0.6297 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 -1.8642 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -1.4027 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -3.8578 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -4.0846 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -3.7028 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 2.0727 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -1.0271 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 -0.6624 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 1.5654 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.4991 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 0.3357 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 1.7161 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.5535 3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9455 2.4137 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8880 0.8147 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1707 1.1898 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 1.0079 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8272 1.2141 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 -0.4042 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 12 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 35 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 3550688 > 1 > 1 32 67 40 75 23 79 11 68 56 34 76 35 24 46 39 59 47 27 50 38 64 65 17 57 31 61 12 81 54 44 49 37 77 9 29 63 28 66 71 6 78 2 42 73 33 3 41 10 48 69 18 25 62 8 22 36 5 19 52 80 51 13 20 43 15 53 45 82 74 55 16 30 70 26 60 21 58 4 7 14 72 > 35 1 -0.34 10 0.1 11 0.12 12 0.57 13 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.63 22 -0.15 23 -0.15 24 -0.15 25 0.37 26 0.37 27 1.16 29 0.37 3 -0.34 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 -0.57 7 -0.84 8 -0.55 9 0.34 > 8 > 6 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 10 13 15 16 17 18 rings 6 11 19 20 22 23 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00362DE000000001 > 86.1775 > 30.446 > 10 15 17240484719474915404 10299344 5 9727635016019979461 10319926 262 15647348432972159827 10595046 47 17060064687846427471 10669705 176 18130792265386333422 11089746 13 18272653489353978704 11823591 26 18411416211396450938 12082328 90 13110973002215889224 12166972 35 12607403304314608130 12236239 1 18059857217043882719 12596602 18 15068633720059791852 13150687 139 17632866312861069854 13533116 47 17846223199058263102 13631057 29 18271240638746475527 13668630 136 12031794660579675788 13673619 4 10881397651823906142 13685833 64 9655573006718754638 14123256 10 17418375796337956905 14123256 34 8646771097198599616 14251764 18 18113898295010896926 14347424 109 17603577514178907392 14767858 380 17917706894996305759 15003188 100 15769771382266868080 15142383 8 17458343048977938604 15183329 4 18272936024734126080 15301273 46 13623522455190493530 15348495 7 15936704760090682776 15461852 350 18271527593114512263 15537594 2 8142088632572642817 1577012 14 17917717855246352457 1813 80 8142083169379549778 18643901 69 12179837274378046938 20157964 124 18408605829553036066 2026 5 11098667708721669736 20554085 129 17988350525692526130 21150785 3 15339119052686801896 21267235 1 8935001481877156758 21298829 104 18341056212078397137 21403212 168 18040710360101792434 21521721 280 11455879278680533590 22224240 67 18412260640626409262 22950370 63 8358255925828589322 23035841 295 9079114457839165881 23569917 315 18341900679404983527 246663 6 8790887397850606024 2767999 5 18413390934010586456 2838139 119 17967810566016333085 3103668 31 16628256960814646335 312425 54 15068624928609786424 34797466 226 15267058163981514969 351380 3 8430313519876930153 3633792 109 18272094842805040990 4098825 35 14189311326091438435 4325135 7 16056879134923294161 44880568 143 16200164179109922664 465052 167 8646764508460369794 504843 32 18335144244908197739 5104073 3 17896880070729639008 5207 217 17203890768757084711 5219985 9 8646771092767151390 5283384 27 18187079542719407589 54039377 194 9655576331250425008 543368 44 18059860533101377353 5470011 282 12535630479677851632 5758199 1 18272092682040566547 6328613 192 18269281317441451312 6371009 1 18412831282576893520 9953998 17 14779267544275329544 999808 66 11239996780827489205 > 506.26 23.1 1.94 1.46 6.25 1.84 -0.29 -14.26 1.88 -0.21 0.06 -0.65 -0.56 -0.85 > 1077.293 > 283.3 > 2 5 10 $$$$