69325371 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 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 16 9 15 10 31 15 5 6 17 18 7 19 20 8 21 22 9 10 11 23 24 12 13 25 26 27 14 28 14 29 30 16 32 33 34 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 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 1.0349 0.6818 0.2527 -1.6565 -0.5845 -3.0813 0.8277 -4.1144 1.5699 1.3919 -5.5288 2.8765 2.6984 3.4406 0.3708 -0.1799 -1.5632 -1.4888 -0.7264 -0.7409 -3.1802 -3.2709 -4.0361 -3.914 -5.6488 -6.2512 -5.7733 3.4611 3.1506 4.4577 1.2346 -0.8929 -0.7007 0.6371 1.706 -3.017 2.0736 -0.6581 -0.6337 -0.559 -0.6551 -0.5609 0.5246 -1.8549 -0.4239 0.5046 -1.8749 -0.6951 2.4224 3.7012 -1.5796 0.1686 -1.4933 0.2403 0.3615 -1.3995 -1.4907 0.2662 0.5139 -0.429 -1.2524 1.4195 -2.8021 -0.7104 -3.7405 3.478 4.2476 4.3222 0.819 0.0666 -1.3564 -0.1108 0.9844 0.4428 0.4556 -0.6844 0.4011 0.0218 -0.1435 -0.0873 -0.4667 -0.5214 -0.1894 0.3685 -0.6988 -0.8102 1.6531 1.6285 1.031 1.1211 -1.2596 -1.3754 0.4083 -0.9657 0.5289 -0.1324 -0.8082 -0.9017 -0.2752 1.166 -0.4228 0.7438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421D23B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.6438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18195817270993205980 11471102 20 18411136952564595883 11578080 2 17486468435339538432 116883 192 18124878945564380607 12654215 9 18334010622538243752 13134695 92 18412260657695658221 14251717 144 18411981381737025583 14648413 74 18047193243408630379 15210252 30 17822015276517587061 15848700 24 18411134727549795684 16945 1 18129116652804945778 17357779 13 18335127670997804069 20233049 118 18113614603456385308 20606313 2 18410011061078895763 20645477 70 18272369754971782711 21501502 16 17974858263735880034 221357 26 18336536137293628461 221490 88 18193282016634908563 22289505 5 18262507110042623061 22620623 9 17768554710624513572 23402539 116 18337950091339195406 2748010 2 18053120685626364202 3060560 45 18341326768752180943 5939293 188 18265888232208689200 6443956 14 18410856564351878237 7364860 26 18268147737520835377 7832392 63 18270675501752120239 81228 2 18117568327195731424 84936 182 17699004303899210673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 6.8 3.32 0.9 11.23 2.81 0.05 -3.22 1.36 -1.42 0.01 0.04 0.16 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 629.187 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 66 13 8 56 62 46 57 19 4 22 10 61 71 31 51 32 20 9 44 34 35 3 29 47 67 24 54 23 60 45 63 39 43 40 28 30 55 65 36 41 15 58 2 33 49 27 7 14 69 16 48 5 42 59 6 53 26 68 11 52 37 38 12 64 21 50 18 17 70 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.23 10 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 0.06 2 -0.53 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 5 0.14 7 -0.14 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 11 hydrophobe 1 2 donor 1 3 acceptor 4 4 5 6 8 hydrophobe 6 7 9 10 12 13 14 rings 16 0 0 0 0 0 0 0 1 3