8815 -OEChem-09042105553D 23 23 0 0 0 0 0 0 0999 V2000 -3.1554 -0.1779 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 -0.2921 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.3334 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 -1.4508 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 0.9051 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 -0.2150 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.4122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.9439 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 -0.0449 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 1.0787 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.9986 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -1.3231 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 0.3657 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -2.3898 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.8147 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.3179 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 1.9064 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 -0.7438 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 1.4259 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 1.8255 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.9243 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.1435 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 1.7218 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 8815 > 0.6 > 1 3 4 2 > 18 1 -0.36 10 0.28 11 -0.3 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.14 22 0.15 23 0.15 3 0.28 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.29 > 3 > 3 1 1 acceptor 1 11 hydrophobe 6 2 4 5 6 7 8 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000226F00000001 > 31.416 > 15.223 > 10130415 120 17385729109781114268 10857977 72 18333734636582491370 11031198 65 16917071070703697412 11062470 55 18130788953628580289 11132069 177 18408886234860908821 11401426 45 18335132099224825197 11543360 7 16128363883429459709 11769659 78 13695880262968148769 12119455 92 17703784804272833286 12251169 10 18260826029593717200 14325111 11 18411702071212549702 15775835 57 18408319995331778170 16945 1 18187091645557439383 17846911 113 18411976953530622552 18186145 218 17988092092513218252 19026448 5 16200154244649495375 20528008 55 18341890805405732696 20645464 45 18272089413654856766 20871998 184 18199192969217269846 21293036 1 11455884767469129714 21501502 16 18120655996274926580 22485316 2 11891333170790416240 23235685 24 18409445869189189927 23402539 116 18342164570731472541 23402655 69 18265602188452581349 2748010 2 17899982629679779711 369184 2 18335975433027665350 53812653 166 18412542098175389425 6333449 129 18271519896348429718 7364860 26 18197215837242272150 > 220.51 6.3 1.38 0.79 1.25 0.21 0.03 -2.51 -1.59 -0.28 -0.05 0.29 -0.04 0.28 > 447.815 > 129.2 > 2 5 10 $$$$