17927 -OEChem-10071917433D 20 20 0 0 0 0 0 0 0999 V2000 1.0169 -2.0969 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2516 -0.0150 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.2893 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 0.4179 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -0.9633 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.4396 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 0.5719 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -1.0656 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 1.3373 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9064 0.0847 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.4177 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 1.3016 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 2.4224 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 1.4569 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 0.6811 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 -0.2999 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 -2.0448 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 2.2369 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -1.8916 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -0.9532 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END > 17927 > 0.4 > 2 1 3 > 14 1 -0.53 10 0.08 13 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 20 0.45 3 -0.14 4 0.14 5 0.08 6 -0.15 8 -0.15 9 -0.15 > 1 > 4 1 1 donor 1 2 donor 1 7 hydrophobe 6 3 5 6 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000460700000002 > 22.1592 > 20.297 > 10219947 1 18335140916270613121 10857977 72 18409165553790521177 12423570 1 18113618980044092133 14325111 11 18411138039149078236 15310529 11 14692579796698921277 161256 15 18268157448193835654 16945 1 18409453600130452677 193761 8 17905328420659225973 20645464 45 17988356083290068184 20871998 184 17983862460608151214 21040471 1 18410017623809782796 23235685 24 18409447007239634685 23402655 69 18266724807009801557 23552423 10 18044105561328592271 241688 4 17829901935852281584 2748010 2 18120378661715144221 29004967 10 18261685813073575273 369184 2 18202274831864248888 5084963 1 18272381857920077564 > 194.06 3.84 1.62 0.72 0.32 0.46 -0.04 -0.59 -0.83 0.05 0.1 0.28 -0.06 0.11 > 400.859 > 112.3 > 2 5 10 $$$$