20746455 -OEChem-04182409573D 54 57 0 1 0 0 0 0 0999 V2000 -5.1052 -0.6630 1.4523 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 1.4721 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3532 -0.4505 0.1328 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.0000 -0.3807 -1.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -3.7435 -0.3532 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 -0.1680 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 0.5917 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 0.3908 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 1.1241 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 -1.1809 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.3495 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 1.4035 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.9014 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 -1.7898 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 0.1093 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -0.8036 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 -1.2233 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 0.6862 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3995 0.7859 -1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 1.0735 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -0.7530 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -0.2275 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 1.9157 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -0.0712 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 0.0132 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7557 0.2921 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2995 0.4781 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 3.3927 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7575 0.7489 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5345 0.8414 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -2.6136 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3060 0.3043 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0989 1.5321 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1763 1.9558 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -2.2000 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 2.4161 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.7157 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5689 -2.1020 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9244 -1.8501 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4341 -2.5113 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -1.8512 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.7422 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1515 1.5459 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 1.1053 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6977 -0.1444 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 1.4805 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -1.2805 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9369 0.2225 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 0.5544 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 3.9158 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 3.7031 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 3.7162 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7233 1.0353 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3256 1.1990 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 21 2 0 0 0 0 4 25 1 0 0 0 0 5 31 3 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 20746455 > 0.8 > 2 17 12 14 10 3 8 11 13 1 5 16 6 15 4 9 7 > 41 1 -0.08 10 -0.15 12 -0.15 13 -0.15 14 0.37 15 0.08 16 -0.15 17 0.11 18 -0.18 2 -0.15 20 -0.15 21 0.33 22 -0.15 23 -0.06 24 0.04 25 0.23 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.84 30 -0.15 31 0.49 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 53 0.15 54 0.15 6 0.1 7 0.37 8 0.03 9 -0.15 > 5.2 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 21 24 25 rings 6 2 11 15 16 20 23 rings 6 24 25 26 27 29 30 rings 6 6 8 9 10 12 13 rings > 31 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 013C90D700000002 > 100.1948 > 40.669 > 10050765 1 18051131397685539786 10076449 9 18412262831139384065 10299344 5 18342740719652092322 10369192 42 15068333515041881355 10906281 52 18201453497094862813 11135926 11 18335692841186014775 11211813 89 18409167718396158929 11315181 36 18260834803800459593 11524674 6 16773798121340921638 12082328 90 15719386226915694178 12089408 11 17632858633501293480 12104220 1 18059859450764675609 12643181 29 18411697716153148099 12758862 11 18130500924484479529 12838862 33 18339908368697803419 14117953 113 18272091604082994468 14118638 360 18340489963874149682 14251764 46 18410856559639796072 15183329 4 18343015593127074811 15247644 1 16558749018514478726 15461852 350 16056597677258009637 15510794 2 17821451265559309914 15849732 13 17748826319785255039 16087824 20 18338797819811756705 18335252 98 9223234056777960332 18603816 31 17274809294624014455 19315958 150 18334580127118927526 19841028 212 16950838103833153786 20105231 36 17676490540272895603 21792934 111 18342166774303585352 21792961 116 18187077322216111869 22311459 1 18341892987053907857 232437 2 18410575098165399715 23559900 14 18269546312021771824 24771293 8 17988933232542500681 249057 3 18335701667337929076 335352 9 18412259554263356183 34797466 226 12757150156915222178 4017518 198 17275106141204769007 4073 2 18041563667462233714 4325135 7 18413389834957836204 439807 62 18410855448266653144 44389302 135 18130498640955483514 45270241 37 17458070370526922958 504579 68 18261683640527148732 5219985 9 18131630079929605056 5283156 175 18335420154318286488 59521270 166 18335700503312264245 6009941 240 17676210191062744283 6081469 158 18040432171144140156 6371380 46 18201996655654465683 6691757 9 17417821668807212963 > 621 32.32 2.29 1.06 32.65 0.51 0.17 -1.75 4.66 -0.51 -0.05 -1.12 -0.08 -0.71 > 1340.523 > 342.5 > 2 5 10 $$$$