24805450 -OEChem-03292403343D 34 35 0 0 0 0 0 0 0999 V2000 -3.1543 -0.2364 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -0.0339 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -4.1565 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 1.6329 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -1.3853 -1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.4098 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 2.3233 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -0.0336 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 2.6220 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -0.8125 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 -0.6820 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 1.9304 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -2.1901 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 3.5277 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 -2.0623 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 1.1220 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.8150 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 -0.4926 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 0.2903 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 0.0417 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 3.2799 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 1.9349 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.7229 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 3.1321 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 2.9926 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -2.7674 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 4.4902 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 3.7234 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 3.0756 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -2.5565 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -4.4198 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 1.0447 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 0.6074 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 -0.7152 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 16 2 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 24805450 > 0.8 > 1 6 10 8 7 11 4 5 13 9 3 15 14 2 12 > 25 1 -0.23 10 0.08 11 0.08 12 -0.14 13 -0.15 15 -0.15 16 0.71 17 0.08 18 0.71 19 -0.14 2 -0.23 20 -0.3 25 0.15 26 0.15 3 -0.53 30 0.15 31 0.45 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.17 7 0.14 8 0.03 > 5 > 7 1 14 hydrophobe 1 20 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 6 1 6 8 10 12 16 rings 6 8 10 11 13 15 17 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017A804A00000001 > 64.7232 > 35.547 > 10411042 1 17686629351899822554 10967382 1 18192987119811005523 11112241 14 16556479760065319480 11680986 33 17979637058548927465 12035758 1 18339644537309439393 12293681 160 18269837515036123760 12788726 201 18198629826686197624 13140716 1 15601179234894048235 13149001 5 18341050812897908516 14178342 30 16680893451484654259 14790565 3 18266190447773201137 16945 1 18337660992874519339 19591789 44 18335987557910265619 20510252 161 18339090284912672626 20871999 31 18410576214271438551 20905425 154 17834403701892600668 21029758 11 18272651225342159504 21141583 151 18270402681282093500 21339142 51 18340215180055721814 22182313 1 17975403930672375895 2334 1 18192705876889155361 23402539 116 18411694370900755726 23419403 2 17559671935352911994 23526113 38 18270962349468875116 23557571 272 18269574843895408806 23558518 356 18122330531267421981 23559900 14 18412547605325496886 2748010 2 17976817910851490659 3084891 72 18339921507271949578 3250762 1 18051973911534781008 350125 39 18336275647263232169 394222 165 17605275073462597600 7364860 26 17831574280206461571 81228 2 17755577488578106979 84936 31 16842497923031996572 9709674 26 18124870419975455932 > 382.24 6.11 4.13 1.04 3.43 0.81 -0.08 -1.49 2.66 -0.79 -1.67 0.5 -0.3 1.62 > 816.7 > 209.9 > 2 5 10 $$$$