68672 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 16 17 17 19 19 20 20 21 15 18 12 30 13 10 13 23 8 12 9 18 9 11 10 14 15 16 13 22 17 24 19 20 25 18 26 21 27 21 28 29 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 12 3 6 13 22 3 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 -1.08 -0.7333 2.4231 3.3295 2.6338 0.4986 -0.1895 -0.0989 0.5716 1.8011 -1.5699 1.9187 2.6635 2.2176 -2.0963 -2.4126 1.4525 0.2732 -3.479 -3.7953 -4.3285 2.177 3.3188 3.1549 -2.0095 1.7863 -3.9107 -4.4567 -5.405 2.0506 -1.3118 4.3467 -2.7895 -2.3789 -0.2062 -1.6401 1.8183 -0.5584 0.753 0.8699 -0.6463 -1.6141 -1.4612 2.1555 -0.9781 -0.3828 3.2635 3.0437 -1.047 -0.4519 -0.7841 -0.7893 -0.025 2.3076 -0.1243 4.2621 -1.3045 -0.2473 -0.8377 -3.548 2.4086 -0.7125 -1.7136 0.7121 0.8004 -0.7879 -0.5593 -0.4226 -0.2015 0.4422 -0.1919 -1.0845 0.2291 0.8001 1.0525 -1.2676 0.4534 -0.2321 1.2232 -1.0967 0.1485 -1.7583 1.5299 1.3304 -2.2432 0.714 2.187 -1.9335 0.2813 -1.2327 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010C4000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18341335608037228928 104564 63 18339930311817834300 108634 29 17907563740741542749 11582403 64 16240888032428657253 11640471 11 17487069000896248561 116883 192 18268425729020671357 11725454 13 16957826749830803983 12363563 72 18337675200500162586 12403259 327 17098028792966098633 12553582 1 18341613689942569294 12633257 1 17534331529717650929 12788726 201 18046641013925831026 13134695 92 18408877447336696359 13140716 1 17907571785289218760 13681431 1 18338536203913801836 14790565 3 18121222244885596324 14866123 147 17398096167678858163 15309172 13 17834957846931209717 15420108 30 17986375905528993632 16945 1 18192418886662655788 17357779 13 18270393871976992246 1813 80 17772779111613563462 19049666 15 18041268937720185145 20600515 1 17676754431642868396 21524375 3 17476082804896283925 21731228 192 17545608215028703024 22182313 1 17915165824988097342 23419403 2 17899380217762132292 23526113 38 18115010987771842251 23558518 356 18119235182597466220 23559900 14 17531240652018296886 2748010 2 17984972701232673894 3060560 45 18128257981246721100 31174 14 18117289253358881739 3729539 64 17685253773091296020 404807 78 17245841347370039693 4409770 3 17047137532007210766 474 4 18052535762277235305 576247 118 18121811398375467786 5845 1 8639652790005754702 7364860 26 18269842075964032413 77492 1 17346601923761049743 81228 2 17976829687651809828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.23 5.59 4.13 1.53 5.24 3.97 -0.39 -1.98 -0.52 -4.1 0.94 0.56 -0.85 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 881.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 7 5 3 8 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.18 10 0.12 11 0.09 12 0.59 13 0.57 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 0.49 19 -0.15 2 -0.18 20 -0.15 21 -0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.4 4 -0.57 5 -0.55 6 -0.7 7 -0.62 8 0.28 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 11 15 16 19 20 21 rings 6 7 9 10 14 17 18 rings 7 5 6 8 9 10 12 13 rings 21 1 0 1 0 0 0 0 1 3