6943 -OEChem-09042104143D 22 22 0 0 0 0 0 0 0999 V2000 -0.1483 -2.3051 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.0518 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 0.3797 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.3785 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -1.0205 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1932 1.3605 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 -0.7843 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 0.5245 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -1.2592 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 1.4718 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 0.1102 1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -0.0275 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -0.0296 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.1093 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.4706 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 2.2121 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -1.6100 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 2.6158 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5303 0.7087 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 -2.9109 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > 6943 > 0.4 > 1 2 3 > 13 1 -0.53 10 -0.15 18 0.15 19 0.15 2 0.14 20 0.15 21 0.15 22 0.45 3 -0.14 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 donor 3 2 4 5 hydrophobe 6 3 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001B1F00000001 > 24.1097 > 15.223 > 10857977 72 18340199786560643217 12423570 1 14892332682711997217 12524768 44 18126849536520619804 12716758 59 18341338837783888078 15310529 11 16660642989895064477 16945 1 18410573998326535845 20645464 45 17988634220781660944 20871998 184 18128535066429485174 21040471 1 18410575041734511456 23211744 41 17845637214414043784 23235685 24 18336552624871198157 23552423 10 18189058585865446855 2748010 2 18048881788764137453 29004967 10 16200432463903825960 369184 2 18200580458422789376 5084963 1 18272098149375659212 > 199.93 3.49 1.68 0.93 0.79 0.52 0 -0.63 0 -0.68 0 0.8 -0.13 0 > 408.783 > 116.7 > 2 5 10 $$$$