61828 -OEChem-03282420073D 17 17 0 0 0 0 0 0 0999 V2000 -2.2917 -1.9044 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -0.1257 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 2.2234 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -2.3808 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -0.7532 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 -0.0861 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.6964 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 1.0740 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.2360 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 1.2353 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 -1.2148 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 0.9388 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 0.8638 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 2.3305 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 2.3299 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 0.8627 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 0.9381 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 61828 > 0.4 > 1 > 9 1 0.01 11 0.69 2 -0.06 3 -0.57 4 -0.57 5 -0.37 6 -0.06 7 0.36 8 0.57 > 0.6 > 4 1 3 acceptor 1 4 acceptor 3 7 9 10 hydrophobe 5 5 6 7 8 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F18400000001 > 21.886 > 20.297 > 11206711 2 18335699481041372198 12138202 97 17750497504154873727 12423570 1 17895775996744216549 14617773 55 17843702177154869963 161256 15 18120651602454629060 16945 1 18410856534086445505 21040471 1 18194402191006810912 241688 4 17836070179109873203 2748010 2 18265603462960446516 29004967 10 18045518412374679800 5084963 1 18336263556376334400 > 212.49 3.13 2.42 0.91 1.03 0.38 0 0.98 0 -0.45 0 -0.45 -0.44 0 > 411.072 > 135.1 > 2 5 10 $$$$