91457 -OEChem-12171809323D 42 43 0 1 0 0 0 0 0999 V2000 -3.0729 0.2492 1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2007 -1.0123 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8674 0.4069 -0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6123 -0.1553 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5555 0.8552 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -2.0097 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.5703 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -1.4661 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 1.3807 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 0.2833 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -0.4585 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -1.0360 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 0.9501 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 -0.6600 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 1.7206 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 2.5223 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 0.3322 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -0.1777 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 1.0107 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.8269 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -3.0035 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -2.1285 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -2.2975 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -1.6467 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 -1.6147 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -2.4384 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -0.7897 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -0.4405 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -0.7595 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -2.0399 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.3492 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 0.9716 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 1.6435 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -0.2763 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -0.7760 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -1.6473 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 2.4514 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3328 1.9818 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 1.8672 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 2.8520 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 3.1634 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 0.5228 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > 91457 > 0.6 > 1 2 3 > 9 1 -0.68 10 0.28 13 0.14 16 -0.3 3 0.14 40 0.15 41 0.15 42 0.4 9 -0.28 > 2.4 > 5 1 1 acceptor 1 1 donor 3 10 14 15 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 9 11 13 rings > 16 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0001654100000001 > 44.4322 > 25.386 > 10608611 8 18410290345632828573 10967382 1 18411701001971375940 10980938 120 18409448076923764262 11132069 177 18412257316353325070 11471102 20 18410854360853924118 11615757 297 18272374169981248321 12491281 212 18341344378117613730 12654215 9 18263075527020075948 12932764 1 17822568318223516191 13140716 1 18338797939300032458 13221675 6 18410011039551188390 13380535 21 18336839704764366822 13380535 76 18410292548972306334 13897977 150 18339923834737710836 14144814 61 18412825785112900941 14251717 144 18411415111578459015 14289901 80 15502380002071291455 14648413 74 18340769355248422090 14993402 34 18341332219054811678 15196674 1 18410292488752716724 15309172 13 18412550885989823627 15536298 74 18343580772036569460 15775835 57 18334298699090730548 16945 1 18411984676140147102 17802600 8 18410004446918800933 17844478 74 17894921719369993685 18186145 218 18130796663042272076 19422 9 18059860549616601663 200 152 18131343121064802727 20233049 118 18335137536432083748 20645477 70 18336259059883400359 21501502 16 18267020746739662094 21524375 3 18409448128194651871 21639500 275 18341884212588833013 22094290 62 18411982498581217476 22854114 111 18409167731265139028 231179 274 17894903027450665214 2334 1 18122626329680554758 23402539 116 18200304417128470846 23402655 69 18341609300506741141 23493267 7 17313103029724814881 23557571 272 16485822870541422359 23558518 356 17612305660175017888 25 1 18407763629463046582 2748010 2 18122349239928802350 3060560 45 18341888571864587726 3286 77 18408035221461442606 5104073 3 18410292497326827689 528886 8 18341893000313511902 53812653 166 18410574032865713216 5939293 188 18339351972875336996 63268167 104 18411425003025285144 69090 78 18342173418390664375 7364860 26 18271802462584313572 74978 22 18342736355411509487 7832392 63 18341891913581076774 81228 2 17541658752081933859 9981440 41 17402320968421360008 > 323.4 6.37 2.17 1.01 3.1 0.5 -0.38 1 0.87 -0.73 -0.08 0 -0.11 0.02 > 660.303 > 186.2 > 2 5 10 $$$$