6538525 -OEChem-04252405323D 40 42 0 0 0 0 0 0 0999 V2000 5.0829 -0.4476 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 -1.6448 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 2.4996 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 1.6825 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 0.3892 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 2.0665 0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0903 -0.0155 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.0951 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -0.6679 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -0.5516 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -0.9631 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7357 -0.6230 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -0.8033 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 1.7046 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 1.2807 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.2189 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 0.2174 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.0934 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 -1.0041 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0329 -0.8816 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 -0.1635 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -1.2275 2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 -0.7742 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5147 0.3346 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 -1.9847 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.0046 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 0.6927 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 3.0171 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -1.4811 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 -1.3692 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -1.5426 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6924 0.0574 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 0.0154 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -0.4289 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 -2.1153 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -1.4730 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 -1.0708 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 1.2116 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2462 -0.4666 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 0.5972 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 11 25 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 6538525 > 0.6 > 1 2 3 4 > 31 1 -0.28 10 0.62 11 -0.1 12 -0.14 13 -0.04 14 0.69 15 0.62 16 -0.15 17 -0.15 18 -0.04 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 0.18 23 -0.15 24 0.18 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 33 0.15 37 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 -0.05 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 9 13 16 18 rings 6 5 6 8 10 14 15 rings 6 7 12 17 19 21 23 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C51D00000001 > 85.1727 > 40.598 > 10366900 7 18413389834535992890 10595046 47 16732983128261679390 10906281 52 18338527318227943885 11315181 36 18113343015473375516 11370993 70 16660363670987006451 11552529 35 14763761127267017333 11796584 16 17530962471360656587 11963148 33 18342170094282293478 12107183 9 16448102775172094104 12166972 35 17274822492931699793 12236239 1 18113899334545918046 12403259 415 17060331899368578264 12516196 113 18202562899346759489 12553582 1 18343577451779014342 12596602 18 18040718069578469162 12788726 201 18409446947120681584 13140716 1 18128250284269888663 13533116 47 17968367957918342818 13583140 156 17676211302868260702 13631057 29 17459486617578676610 13862211 1 18272082803505263007 14849402 71 15266765733387628602 15183329 4 16443338750392485295 16752209 62 18341608174961474144 17349148 13 18060135457609441687 17980427 23 18262533515201404917 1813 80 17988938768164891533 18222031 100 18131343120289413876 19489759 90 17458061560641410103 200 152 18412260632226255295 20028762 73 17774717692653689479 20511986 3 16877930668399519330 21033648 29 17059763430208024290 21236236 1 18201163148320534305 21267235 1 18272940435306518023 23402539 116 18060136531488260053 23522609 53 17058400113727208560 23536379 177 16443340957815739015 23557571 272 17489593328863675796 23559900 14 17385724750568669925 23569943 247 17201658652869176486 300161 21 16298382470059689958 314173 85 18060135440392688225 34797466 226 17603883207738001406 350125 39 18272375260697895361 3737641 26 16987455117744589510 4073 2 15140970573345481570 4340502 62 17240480334492745330 5104073 3 18129380393845880410 5283173 99 16950554455075392125 57527295 17 18263061277194222751 7495541 125 18040435533312125028 8863177 126 18045227283029302555 > 460.47 13.46 1.67 1.54 4.78 0.31 -0.21 1.34 3.94 -0.05 -0.88 -0.54 -0.21 -0.3 > 1010.933 > 248.6 > 2 5 10 $$$$