21613620 -OEChem-03282420363D 14 14 0 0 0 0 0 0 0999 V2000 1.4279 2.6264 0.0027 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 0.1246 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 -0.8213 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -0.3904 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.8950 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 1.0685 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -1.5023 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -1.3287 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -0.6284 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5799 2.0656 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3424 -2.5121 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 -2.1987 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5383 1.0764 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 10 3 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 21613620 > 0.4 > 1 > 14 1 -0.08 10 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.07 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 0 > 4 1 1 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0149CC3400000001 > 20.4727 > 20.297 > 12423570 1 16188360118130450916 13380535 21 18120386607256987497 13380535 76 17977092784379064904 16945 1 18410855443085533603 193761 8 18050287269103045254 21040471 1 18050568735706092653 21501502 16 18196089073698219807 23402539 116 18200017435681907398 23402655 69 18050547566662033245 23552423 10 18191584366085299006 241688 4 17908150871249817018 2748010 2 18192714664054535527 5084963 1 18202279199698159561 528862 383 18263917911862003592 68250623 7 18124878112187997719 7364860 26 18270401736405333392 > 206.88 3.91 2.34 0.63 0.54 1 0 -0.12 0 -1.63 0 -0.07 0.08 0 > 412.079 > 125.1 > 2 5 10 $$$$