185848 -OEChem-03282406483D 28 30 0 0 0 0 0 0 0999 V2000 0.6703 0.7657 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 1.3261 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 2.6620 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -2.0525 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 -1.0329 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -0.3562 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 0.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -0.1310 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -1.4843 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -1.6442 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 1.1928 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -1.2135 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 1.1725 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 0.5641 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4436 -0.8289 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 1.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 -0.9950 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 0.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -2.5118 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 -2.7253 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 2.2717 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 -2.2360 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 2.0351 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 -1.2952 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 0.4778 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 2.2654 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 3.2873 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 -2.8773 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 25 1 0 0 0 0 M END > 185848 > 0.6 > 1 2 > 27 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 28 0.45 3 -0.53 4 -0.53 6 0.09 7 0.14 8 0.05 9 -0.15 > 1 > 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 5 1 5 6 7 9 rings 6 5 7 10 11 14 15 rings 6 8 12 13 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 20 > 0002D5F800000001 > 39.0855 > 35.624 > 10014705 185 18188206516410473397 10608611 8 18411416185447032689 10616163 171 18412263943451615255 10646746 165 18411700954700400836 11405975 8 18337953359661472058 11471102 20 18411698773305361878 11806522 49 18335701684328030519 12107183 9 17759799252008344266 12403259 415 18059851805110842008 13167823 11 18410008823443333938 13675066 3 18059849554547842010 14251764 18 18186514428877701632 14341114 176 18410019818680482809 15196674 1 18410573968040179718 15239154 128 18410014312453547860 15442244 35 18194119603712828450 15536298 74 18413108338442972494 17492 89 18411419479645523723 17834072 33 18411418423246215870 17844677 252 18412271622783938468 18186145 218 18040996194290843358 200 152 18201997746560392535 20510252 161 18343023285524194059 20645477 56 18263648364489508877 20645477 70 18272091552802219774 21065198 48 18334572421593605586 21065198 57 18338798905477659238 21267235 1 18410582789887577719 21618674 54 18410291380772700799 21709351 56 18407755937218856908 221490 88 18410017670964927722 23402539 116 18334850649685790799 23402655 69 18342174449477980572 23557571 272 18272097101308726125 23559900 14 18127408939274666502 245318 6 16810123949882807228 2916195 48 18201430446063901488 335352 9 18122624950848327550 34797466 226 17775012318571696772 350125 39 18412266168428920641 3545911 37 18411983533388897365 4214541 1 18410855430264000197 474 4 17676774283419404596 4990 188 18130515158575680230 5104073 3 18410011005233570922 542803 24 17346884446261212411 573450 72 18261663788291455619 633830 44 18334293137303611870 7495541 125 17632291336735267146 77779 3 18411138013263112990 90127 26 18336277768671121386 9709674 26 18410300206777974479 > 346.95 10.77 2.03 0.6 2.19 0.3 0 1.4 0 -1.32 0 0.01 -0.01 0 > 781.524 > 183.9 > 2 5 10 $$$$