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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8.0258 -5.3522 -6.3785 3.4274 1.1886 -3.7723 -2.624 1.4625 3.5375 -1.3589 -2.7864 -1.5351 -0.491 -0.7703 -4.0352 -2.7568 -4.3363 0.7441 0.6403 -4.5335 -5.4501 -5.0998 -0.6199 -1.3351 -5.1242 0.7479 -3.6586 -0.7593 2.8697 1.3384 0.5931 4.9327 0.3697 5.8102 5.4278 7.183 6.8006 7.6782 -3.1809 -2.7225 -0.0584 -1.1063 -0.9954 -1.2432 -4.3777 -3.3374 1.1138 1.0022 1.2484 0.2399 -5.7956 -4.5962 -5.1831 -6.3941 -5.0032 -5.1529 1.3599 -4.0592 -4.4495 -3.221 -1.3851 2.3918 -7.0573 2.9867 -0.4384 -0.0006 1.0036 5.5126 4.755 7.1863 8.747 1.3928 1.6654 -0.4273 1.9415 -5.472 1.0868 -2.4483 1.7503 1.2758 0.8834 1.4808 -0.6045 1.1563 1.6022 -0.3629 -1.1086 3.4483 1.4538 2.1529 1.9906 4.4041 4.1004 -1.7123 -2.8456 -0.8161 -1.8812 -3.3261 -4.1184 1.6754 -3.1469 -4.2494 1.1046 -6.5621 1.3369 0.7045 1.1689 0.5369 0.7688 1.1115 2.5679 0.2315 1.5464 2.6758 1.2465 -0.5186 3.8183 2.1368 0.4378 2.2457 3.1507 3.4994 4.8699 5.3806 4.025 -0.3609 -1.8991 -1.0435 -3.902 -2.7559 -3.9955 -4.9434 -3.2599 -0.7113 1.0827 -6.7569 -6.4205 -7.4549 1.647 0.5202 0.2256 0.6384 1.213 -1.721 0.1882 1.732 0.1114 -0.1097 -0.2825 0.5217 -0.4958 0.6506 0.9218 0.3614 1.9136 -0.5972 -0.261 -0.0547 -0.6037 -0.7233 1.6627 -0.8645 -0.9157 0.5116 0.3836 -0.0207 0.7122 0.6965 -0.7926 -0.1199 0.6653 0.6009 0.199 -0.6806 -0.3067 0.3784 -1.922 0.1964 -2.104 -1.0448 1.8776 1.0173 2.3084 2.7345 -0.5381 -1.5216 -1.2916 -0.8149 -1.4971 -1.0377 2.5682 1.4473 1.0843 1.0836 -1.3019 -1.287 1.7012 0.8517 1.0136 0.0452 -1.2812 -1.5383 -0.4349 0.8453 0.8239 -1.3253 0.4067 -1.3278 -0.3199 1.369 -2.7556 -3.0704 -1.1863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.9101 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341619188286945169 10190108 129 18122635109591682163 10290309 65 18340217305580107278 10675989 125 18049726213525880056 10940486 97 18117281569736554484 11135926 11 18336827481498789789 11578080 2 18189054188536341517 14028597 1 17845954952248080499 14659021 117 17981595272032100246 14725015 67 18125436664158620559 14790565 3 18409449176203238018 14856354 85 16950571024863930577 15230672 131 18335983065691205914 15351339 4 18342738468867833050 15361156 5 17985267619663288740 15439362 3 18048031870677004533 15775530 1 17337864276316449600 15927050 60 18341610378712584223 167882 2 18120936105720990865 17627616 140 18410296874426808346 19958102 18 18337948017012052862 20642791 178 18122053213966727673 20771845 165 17753322076961482653 21133410 230 17972634161755701227 21133665 82 18409452475867425158 21781051 124 17971768906297045443 21796203 349 16829290193947581491 22899556 105 18128795591268305655 23559900 14 18058167418006792592 23572383 38 17988373680214074830 24771750 20 18124026829081174845 3383291 50 18269844275336097578 4015057 19 16917063416856393952 4017518 198 18410578366878463022 4058900 60 18113900420566249139 4394409 98 18335708217585685540 5085150 59 18342736334738909598 508706 21 18197500834376898454 5265222 85 18337397153118246972 57527295 17 17987502742335345085 6523845 18 18271815639712809689 70634741 139 18125169470839615192 9961470 85 18340203000051424466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 731.35 16.31 6.97 1.42 26.06 11.61 0.06 -17.55 5.15 -5.72 0.51 1.23 -0.93 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1594.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 401.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 60 45 16 18 55 43 80 54 63 28 51 32 69 27 70 38 7 91 56 61 58 90 93 98 65 84 79 35 48 10 8 64 29 17 62 46 57 34 66 13 82 75 37 9 1 39 72 52 77 83 2 33 41 73 71 95 31 89 36 11 85 76 47 21 4 59 44 87 24 49 15 30 74 25 12 20 97 67 96 26 42 40 50 81 53 92 86 78 19 68 88 6 94 14 22 5 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.19 10 0.18 11 0.3 12 -0.18 15 0.48 16 -0.33 17 -0.1 18 0.3 19 0.3 2 -0.57 20 0.63 21 -0.2 22 -0.2 24 -0.15 25 0.28 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.68 30 -0.15 31 0.08 32 0.12 33 0.28 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 46 0.1 5 -0.36 51 0.1 52 0.1 53 0.1 54 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.37 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 8 -0.66 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 5 7 12 16 23 24 rings 6 23 24 26 28 30 31 rings 6 32 34 35 36 37 38 rings 6 6 10 11 12 15 16 rings 6 8 10 13 14 18 19 rings 38 1 1 0 0 0 0 0 1 2