69739110 -OEChem-05052417363D 45 47 0 1 0 0 0 0 0999 V2000 -3.0269 -1.5206 -0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -0.0638 -1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 3.3157 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 2.4304 1.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 1.5567 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 -2.6914 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0793 -2.6105 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2928 -1.5830 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -0.3750 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.2277 -0.9693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 -0.3836 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 0.9772 -0.5207 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7024 1.7251 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 0.7417 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.5792 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 1.9186 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -1.1449 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 0.9833 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -0.1631 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 2.2565 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 1.1018 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 -1.5870 0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 0.3348 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 0.1214 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4452 -1.4323 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 -0.6291 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7534 -1.2508 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2721 -0.8597 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9694 -1.8170 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.5133 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 2.3208 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 2.4031 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 2.3318 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 2.7484 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -1.7081 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.8032 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.8061 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 0.4388 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -0.0392 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 4.1722 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 0.5112 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -1.2908 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3852 -0.5923 2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 -2.3884 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 -3.3649 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 25 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 3 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 69739110 > 1 > 1 13 42 34 18 50 53 23 10 52 55 44 40 29 45 35 17 30 39 46 21 5 38 26 36 49 32 47 24 28 20 33 11 16 37 25 14 12 27 9 15 54 48 31 41 43 19 2 22 51 7 8 6 3 4 > 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.3 17 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.1 25 0.72 26 -0.05 27 -0.15 28 -0.01 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.28 9 -0.57 > 9.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 7 9 25 anion 5 1 14 15 18 19 rings 5 8 26 27 28 29 rings 6 2 12 13 14 15 17 rings > 29 > 0 > 1 > 0 > 1 > 0 > 1 > 8 > 0428226600000001 > 57.2062 > 76.317 > 10 15 17846499278753969240 10076449 9 11386372530787651413 10299344 5 18259988150742136796 10319926 262 18201430377296847816 10533779 47 17203342087149855542 11387372 6 18261672661831772838 11409948 41 14707753015684136514 11456790 92 17346885567332183947 12592606 108 18186519904227897734 12838863 1 18270959172364883415 13668630 136 17458340874848611442 13673619 4 17894344489104163196 13947934 56 18260824899611747580 14420673 8 18413107230678870910 150020 25 12324247153140045098 15064986 96 17488747762253296934 15183329 4 17167861942564594914 15198563 99 15791995789161238655 1818759 1 17967256407349477890 19427546 20 9511452325876092873 19841028 212 18040996301823008792 2026 5 18187642462893693514 20982279 24 17676785257277475411 21150785 3 12612748029909705375 21267235 1 18334295375018132516 21304304 249 18261113010238804438 21987483 16 17840299244834378515 23522609 53 17970375666963610516 23569943 247 17824813439927916978 23576562 1 13262978362905348811 3383291 50 18409729582024132578 3504750 166 18272363226552817543 406291 66 18334011734988008187 445580 126 13398632753877327010 4616759 239 17418104239195685683 5104073 3 17988092075760604059 559249 180 18408601439880052060 9831232 110 18270124492852449734 9896288 288 18340488842360658577 9953998 17 17060618919290889263 9980921 221 14201937022677781567 > 543.74 28.1 2.76 1.1 36.36 0.67 0.04 -22.43 9.87 -3.87 0.13 0.87 0.03 -0.31 > 1155.172 > 302.5 > 2 5 10 $$$$