70406577 -OEChem-04242411353D 38 40 0 0 0 0 0 0 0999 V2000 4.8106 2.0898 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -0.4162 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.3722 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.9327 -0.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -0.0664 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -0.5994 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 0.4846 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 1.0779 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.9650 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -0.2923 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 -1.3237 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 0.0536 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -0.8302 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 -1.4367 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 -0.9437 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9902 -0.4702 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 1.6888 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -1.7857 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 0.7448 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 1.8253 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 2.5324 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 -1.7372 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 2.0634 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -2.2388 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 1.0381 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -2.4441 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -1.9236 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -1.3125 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 2.5497 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -2.6778 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 0.8485 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 2.7773 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 3.4323 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 2.7806 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 1.7663 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 -1.6481 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2606 -2.3465 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -2.2134 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 4 18 2 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 15 2 3 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 70406577 > 0.6 > 5 13 3 12 2 6 1 11 16 15 4 7 9 8 10 14 > 31 1 -0.36 10 0.08 11 -0.15 12 -0.18 13 0.65 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 -0.62 5 0.03 7 0.31 8 -0.15 9 0.08 > 4 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 3 4 13 cation 6 3 4 6 7 13 18 rings 6 5 8 9 10 11 14 rings 6 6 7 16 17 19 20 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 043251B100000005 > 84.8947 > 35.558 > 10411042 1 17983287417013865807 10595046 47 18339077197989351999 11089746 13 17632285774657504177 11315181 36 18408885140303566355 11719270 70 17775566408345534678 12107183 9 17835520414706239515 12166972 35 18408887342963140296 12236239 1 18408603682158630183 12596602 18 17967253126505829081 12616971 3 18342167886847307654 13073987 5 18337953510069723194 13167372 99 18411982433982888216 13167823 11 18411415133106464970 13533116 47 10015587194703563644 13785724 45 17836365943649616650 14251764 18 18410290311710680138 14341114 176 18335424590492053929 14528608 73 18340488966856453844 14933364 13 18408606963381820977 15183329 4 18272940409763736164 15196674 1 18411981385820671472 15250474 111 18341596148996036711 1577012 14 18411419539668843485 16993427 108 13253145289955755724 17844677 252 18411143562297458577 19489759 90 17346877832623545323 20281389 69 18411698794511536937 20612939 158 18334297582889817892 21033648 29 16226035700611606951 21065198 48 18410290349880277663 21267235 1 18410578357987542074 21315763 28 18411416211385712987 23081809 10 18341046406097737671 23402539 116 18060129938903299695 23536379 177 18412824676921804450 23559900 14 18059565906074898579 23569943 247 17315060074591892618 2838139 119 18059849546248285057 29717793 49 18060140934030289438 300161 21 18271801337070760579 3004659 81 18412262818528217354 335352 9 18411138018259914934 34797466 226 17059784441241250828 3545911 37 18271805700826183019 397830 11 16661226869556825121 4073 2 18113903818476360482 4214541 1 18413669110800404523 5104073 3 18261950847020998570 542803 24 18333731325241853451 54446538 1 18411135822845674833 559249 180 18343016666668841367 59755656 215 18130511825454582022 59755656 520 17676205767109597619 6327066 14 18121494649798440477 633830 44 18187642539959959194 77779 3 18411980282014336202 9965369 4 18341047432779531187 > 431.05 18.6 2.22 0.75 0.31 0.68 0.09 3.33 -0.44 -1.5 0.34 -0.21 0.16 -1.86 > 940.66 > 233 > 2 5 10 $$$$