24805450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 18 19 19 20 20 10 16 11 18 17 31 16 18 7 8 12 9 21 22 10 11 14 23 24 13 15 16 25 17 26 27 28 29 17 30 19 20 32 33 34 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -3.1543 1.6593 -0.6379 -4.375 2.4687 -0.8553 0.3368 -0.7447 0.7648 -1.9013 0.4621 -2.0598 -1.8844 1.9863 0.4949 -3.2893 -0.6765 2.6176 3.8566 4.9315 0.0868 1.1566 0.977 -0.0532 -2.1848 -2.8033 1.7688 2.2894 2.8322 1.4302 0.2799 3.8865 5.8444 4.9366 -0.2364 -0.0339 -4.1565 1.6329 -1.3853 1.4098 2.3233 -0.0336 2.622 -0.8125 -0.682 1.9304 -2.1901 3.5277 -2.0623 1.122 -2.815 -0.4926 0.2903 0.0417 3.2799 1.9349 1.7229 3.1321 2.9926 -2.7674 4.4902 3.7234 3.0756 -2.5565 -4.4198 1.0447 0.6074 -0.7152 -0.2888 0.435 0.7433 -0.7818 -1.2949 -0.1945 -0.1553 0.057 1.2761 0.0013 0.3521 -0.4681 0.2275 1.3034 0.5815 -0.5301 0.5192 -0.475 -0.2772 -1.0306 -0.6371 -0.7672 1.8602 1.8016 -0.657 0.1766 0.829 2.3368 0.7803 0.8371 0.9287 0.4987 -0.877 -1.8072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A804A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.7232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 382.24 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 816.7 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 10 8 7 11 4 5 13 9 3 15 14 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3