11084442 -OEChem-03282414153D 27 28 0 1 0 0 0 0 0999 V2000 -1.8552 0.7866 0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -0.9778 0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -0.7392 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 0.9088 -0.3117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0223 -0.4901 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 0.1812 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -0.4070 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -2.2151 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 1.8647 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 1.5378 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -1.3412 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.4258 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -0.5347 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 0.3234 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.3142 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 2.8624 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 0.6674 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -0.7363 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -0.9053 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -2.5270 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -2.8844 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -2.3786 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 2.2719 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -2.3993 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.6959 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.3360 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 1.6622 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 11084442 > 0.4 > 1 > 13 1 -0.43 10 -0.29 11 -0.14 13 0.71 16 0.15 2 -0.57 23 0.15 24 0.15 3 0.14 4 0.56 5 -0.28 6 0.14 9 -0.29 > 0.6 > 4 1 2 acceptor 3 3 7 8 hydrophobe 5 1 4 5 11 13 rings 6 3 4 5 6 9 10 rings > 13 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00A9229A00000001 > 26.1769 > 20.445 > 12326174 3 17774995791600637062 12423570 1 12434339546498992996 12524768 44 18337383967357326699 13024252 1 13699295187302002102 14761567 1 17761483699590510790 14817 1 11856872483474544692 15501101 241 18410575123597424499 161256 15 18412545435322695757 16945 1 18341044228601955515 20711978 78 17846771927546343988 21061003 4 18201709631490259722 21922407 69 16226042250115031432 23552423 10 17896608279844240986 23559900 14 17622439442870261814 241688 4 18188774933440264801 2748010 2 18269263586829392668 5084963 1 17825955814532441494 528886 8 17823997811967065550 59915604 170 16444781382641343022 > 255.8 3.3 2.03 1.26 1.45 0.01 -0.47 1.34 0.38 -0.4 0.22 -0.44 -0.48 0.55 > 545.831 > 144.8 > 2 5 10 $$$$