6997371 -OEChem-03282417343D 29 30 0 1 0 0 0 0 0999 V2000 -0.0490 -1.9752 0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -0.1682 -0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4633 1.3007 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2281 -0.0545 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -1.0761 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7501 0.9046 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 0.6513 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 1.7109 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -0.9094 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 -0.3167 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.0674 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 2.1019 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -1.6920 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 0.5043 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 1.7178 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 1.1502 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 0.0644 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 1.7980 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 2.6967 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -0.2195 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -1.6476 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3548 -1.4371 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -0.3004 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -1.2974 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 0.4456 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -0.0399 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 0.7825 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 -0.9783 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.4991 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > 6997371 > 0.4 > 1 > 3 1 -0.68 29 0.4 5 0.28 > 1 > 4 1 1 acceptor 1 1 donor 3 4 10 11 hydrophobe 7 2 3 4 5 6 7 8 rings > 11 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 006AC57B00000001 > 57.1984 > 20.297 > 12423570 1 12703220158689825786 13024252 1 13119155619547764366 137420 1 10948054547524382020 16945 1 18411422782606294894 21040471 1 18045205292163094301 21922407 69 16629125570673348267 241688 4 18201714033478407465 29004967 10 17968109615524360728 369184 2 17487616330111577918 5084963 1 18336265755526294575 528886 8 17895483505165725293 54276843 12 18194147172901997687 68250623 7 17489869349384849164 > 220.51 2.55 1.62 1.32 0.15 0.13 0.02 -0.69 0.34 -0.29 -0.34 0.28 0.01 0.04 > 463.596 > 130.6 > 2 5 10 $$$$