27281606 -OEChem-03282419383D 28 29 0 1 0 0 0 0 0999 V2000 2.6112 -1.7122 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 0.3564 -0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 1.5101 0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 -0.3642 -0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -0.7408 0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3172 0.4965 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 0.4969 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -0.6527 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 -0.7021 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 0.5284 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 -1.2294 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 1.7033 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 1.7255 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -1.0654 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -0.3502 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -1.5736 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -1.6485 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 -0.4654 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -2.1263 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -1.4792 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 2.6367 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -1.0417 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 2.6536 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -1.5160 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 -1.2397 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 0.3955 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -0.0832 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -1.3321 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 27281606 > 0.6 > 1 26 32 24 36 16 22 7 18 19 29 6 11 28 30 31 8 17 20 15 33 13 5 21 23 4 2 14 27 12 35 3 10 34 9 25 > 18 1 -0.36 10 0.08 12 -0.15 13 -0.15 14 0.56 15 0.27 17 0.15 2 -0.36 21 0.15 22 0.36 23 0.15 3 -0.57 4 -0.9 5 0.33 6 0.09 7 0.42 8 0.08 9 -0.15 > 3.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 2 8 10 14 rings 6 6 8 9 10 12 13 rings > 15 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 01A048C600000001 > 36.2814 > 35.675 > 11543360 7 16009327490557898334 11769659 78 18131346380391157026 11806522 49 18340766043728410106 12032990 46 18336839623444837890 12932764 1 17632298994614418081 13296908 3 18187085074262751235 13581323 91 16487254378582214484 13583140 156 15122647113131709642 13705890 14 18040999570129622882 14123260 362 12685093644443927959 14144814 61 18410580573847613306 14289901 80 17346591967947600290 14576447 43 18271798085791301222 15375462 189 17988933313582292667 16945 1 18340769363601168376 18186145 218 17675928677051285346 19433438 38 17385439942454770435 200 152 18271800233406466901 20201158 50 18260830401464255818 20361792 2 18131624612731064293 20645477 70 18411415128790197623 21501925 9 18410849963087000936 22112679 90 17203051906078717393 221490 88 18116727402579601618 22926399 65 15574981845690638405 232386 152 16773507884414181109 23402539 116 18337952277973167886 23402655 69 18411416176741177237 23559900 14 18040149596719098682 2748010 2 17903649823313178528 57096353 35 18412271653080929004 77492 1 17775290507739890773 8809292 202 17896613953533034395 > 286.1 6.72 1.66 1.22 0.44 0.28 -0.6 -2.29 -0.91 0.59 0.28 -1.74 -0.12 0.05 > 608.697 > 161.2 > 2 5 10 $$$$