243725 -OEChem-05052415513D 53 57 0 1 0 0 0 0 0999 V2000 -0.7515 -0.5550 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 0.6150 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -1.9658 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 3.1907 -1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.0091 1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -1.7505 1.6025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 0.9264 -1.7521 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2041 -0.0734 -2.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4149 -0.8255 0.9516 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3853 -1.1417 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 0.1166 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.4289 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7950 -1.3751 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 1.7223 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 2.0541 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 0.2281 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 1.0757 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -1.2860 -2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 -1.1609 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 2.6934 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 2.3701 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -2.8922 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -1.0083 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 0.9435 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2799 -1.8195 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.2852 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -1.0966 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1111 1.2097 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -1.9183 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 1.3642 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 0.3813 -3.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 -1.2229 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.2572 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 -2.0269 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -0.9189 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -2.0150 -3.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -1.0096 -3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 3.7023 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 3.1125 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 -3.3902 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -3.2900 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1252 -3.1764 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4828 -1.4053 2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -1.4178 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9058 0.0768 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 2.0246 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -2.8986 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 1.7986 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 0.2508 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 1.7616 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 -2.5145 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 -2.4482 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -0.9464 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 2 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 243725 > 0.8 > 1 4 3 2 > 30 1 -0.36 10 0.14 11 -0.14 12 0.08 14 0.09 15 0.42 16 -0.14 17 0.08 18 0.28 19 0.08 2 -0.36 20 -0.15 21 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 5 -0.36 6 -0.36 7 0.2 8 0.28 9 0.28 > 4.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 13 22 23 hydrophobe 5 2 9 10 11 17 rings 6 1 7 8 12 14 15 rings 6 11 12 14 17 20 21 rings 6 16 19 24 25 26 27 rings 6 3 7 8 16 18 19 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0003B80D00000001 > 114.0152 > 61.17 > 10165383 225 17274835691899248972 10319926 262 18128543669259424558 10670039 82 9511195014533186787 11115154 58 14996281401577162407 11720765 8 12396566460720154062 11796584 16 17240767332786829795 1200032 147 12391519701895189382 12166972 35 17240488021956905159 12422481 6 18202559570773303447 12633257 1 17274809277507181632 12892183 10 18342733001305983808 12895836 83 10591752186699998315 12895837 130 12246807509460690914 13083527 12 18337956800294506909 131258 38 17315073500585962234 13533116 47 17895765113850736169 13583140 156 18197199366073749476 13828863 39 16486684900173119089 13911987 19 12615334013267232766 14178342 30 18267315235472580429 14341114 328 16558744658774135611 14537116 161 12396289405618647515 14705955 166 18059296448633006089 14848178 5 17603867823318030195 14931854 50 11242249619854201738 14950920 106 18341600474401663314 15064986 96 17201638840469323814 15163728 17 11671779381615242545 15183329 4 13262673730018625591 15188451 53 18260545619795412795 15210252 30 12409338559402709976 15238133 3 15338827708207691370 16708801 149 12459677148450331691 17134984 74 14851894693857659794 17349148 13 17603879896581855891 1813 80 17240203235317569700 18681886 176 18055380142655076420 19315092 285 16878204416983610296 19784866 240 17168150035526914347 1979834 28 17845390932842793343 20028762 73 18334576849558136883 20567600 234 16487259876826136235 20567600 9 9367084237314650259 20626108 58 17167587089514941917 20775438 99 13986647328709963697 20775530 9 15577229127546868928 21033648 29 17274548607257308437 21304304 249 18335140894870279311 21421861 104 18265633120210694357 21458453 9 17487887020378566163 21756936 100 13901609845123942398 21792934 111 18271821082211664625 22122407 14 16343131421085218065 23559900 14 17985293823179341829 25222932 49 17613742709220208491 2838139 119 13254792421901399522 3472631 163 10952043459619087051 3680242 22 18262815063603912067 38570 142 12751243622651071110 3886686 26 17689438178969675579 392239 28 17275094046433677475 394222 165 17907034102428381476 4098825 35 9367052394247425488 427121 178 16702031897604363438 463206 1 15068620491476027449 474 4 12247688136722349175 49207404 50 17846219895341767052 50009960 94 17899965334237772251 5104073 3 17916317043505539147 57724786 102 14836113382653959722 59682541 52 13840259338699577915 6823239 73 17914927316025375044 7970288 3 17968095291777430434 960060 61 13912326797660036907 > 561.59 13.26 2.89 2.32 8.22 0.71 0.15 -9.89 -11.35 0.78 -0.04 -2.35 -0.14 0.51 > 1248.771 > 299.8 > 2 5 10 $$$$