57616905 -OEChem-03282408463D 20 19 0 1 0 0 0 0 0999 V2000 2.8071 1.0225 -0.3392 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 1.4324 0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 0.0121 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -1.8829 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -0.0135 0.7989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9326 -0.6347 0.6948 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1701 0.2579 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.2759 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -0.4698 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 0.9288 1.3576 H 1 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.6809 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.8388 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.6539 -1.1311 H 1 0 0 0 0 0 0 0 0 0 0 0 0.5705 0.9566 -1.1278 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.7625 -2.3401 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -2.5270 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -0.2075 0.1656 H 1 0 0 0 0 0 0 0 0 0 0 0 3.6563 -1.2058 -0.7460 H 1 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.9067 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 2.0107 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M ISO 5 10 2 13 2 14 2 17 2 18 2 M END > 57616905 > 0.6 > 1 35 45 26 14 16 44 29 41 15 22 28 17 42 43 30 19 18 5 40 34 33 21 37 39 12 4 36 9 7 8 3 20 2 6 38 32 23 11 25 13 27 10 31 24 > 11 1 -0.46 15 0.36 16 0.36 2 -0.65 20 0.5 3 -0.57 4 -0.99 6 0.33 7 0.23 8 0.66 9 0.23 > 4 > 6 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 9 hydrophobe 3 2 3 8 anion > 9 > 1 > 0 > 0 > 0 > 5 > 1 > 1 > 036F2A0900000001 > 8.6016 > 30.505 > 10857977 72 12247676054757929158 11062470 55 17060621079558802776 12716758 59 18341327876964025978 12932764 1 18267038326188380608 14325111 11 18335143111320622264 14390081 3 18410294748180074240 19973954 147 18265622172154713184 20211469 26 12967132670925535844 20653085 51 17748826336406149660 23402539 116 18272079505096778821 23552423 10 18041845150606475994 29004967 10 14045738239991812699 3248919 1 18412545435823816748 369184 2 18341339988734818728 42627469 27 18339369564966130768 5084963 1 17531253901828433009 > 172.35 4.99 1.33 0.92 3.84 0.25 0.04 -0.64 0.53 -0.28 -0.04 -0.32 -0.05 -0.24 > 303.864 > 114.2 > 2 5 10 $$$$