16043 -OEChem-03292407353D 26 26 0 0 0 0 0 0 0999 V2000 0.9726 -2.2161 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 1.5331 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.5446 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 0.0645 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 2.0881 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.0029 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.0697 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.2794 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 1.0267 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 0.6109 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -1.6951 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.7499 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 2.4298 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.5201 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 2.5311 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 0.2346 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.4676 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.0766 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 0.5048 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.3729 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -1.0157 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 2.0964 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -2.7521 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -1.0867 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.1020 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.0698 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 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 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 16043 > 0.4 > 1 2 > 14 1 -0.53 10 0.08 11 -0.15 12 -0.15 2 -0.53 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 0.14 4 -0.14 8 0.08 9 -0.15 > 1 > 4 1 1 donor 1 2 donor 4 3 5 6 7 hydrophobe 6 4 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00003EAB00000001 > 45.6655 > 20.297 > 12524768 44 17837217334630522062 12932764 1 17894347804191154749 13380535 21 18265633012752102779 13380535 76 18337663144790278067 14325111 11 18410574019516730601 15775835 57 18186523219589488652 16945 1 18410575097790729831 19973954 147 18268152130903107604 21040471 1 18410575076141807055 22802520 49 18126872557788017238 230 275 18272365347812564777 2334 1 18194401319144611873 23463225 33 18261665974820218674 23552423 10 18336266837657599542 23559900 14 18271255937445545974 241688 4 17545885927671792442 2748010 2 18266461086435803325 369184 2 17823685546301192345 5084963 1 18059587939278232042 528886 8 18410296873909070456 53812653 166 18342456993643143544 7364860 26 18128814136235104894 8030462 33 17968656158697410598 > 235.22 3.93 2.02 0.87 0.57 0.18 -0.01 -1.11 0.03 0.31 0 -0.67 0.05 0.01 > 490.051 > 135.6 > 2 5 10 $$$$