42051925 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 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 11 52 14 55 23 27 28 26 28 8 11 12 18 9 15 30 10 17 31 13 14 32 16 23 14 33 34 19 21 22 35 16 36 37 38 39 20 40 41 42 43 44 20 25 45 46 24 47 48 49 50 51 27 26 53 54 26 56 57 58 29 59 60 61 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 12 18 1 1 8 7 15 9 30 2 1 9 8 10 17 31 1 1 10 9 14 13 32 2 1 11 1 7 16 23 1 1 13 10 19 21 22 1 1 14 2 12 10 35 2 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 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 -1.8963 0.2324 -4.3618 -5.2484 6.8781 -5.046 -1.0822 0.1572 1.3772 1.789 -2.107 -0.7176 2.7759 0.5589 -0.3907 -1.8148 2.5664 -1.5822 3.8096 3.2894 3.5194 2.0634 -3.5396 4.7179 5.1198 5.6728 -3.9071 -5.7012 -7.1326 0.4362 1.0941 2.388 -0.5792 -1.5401 0.8107 0.2167 -0.4259 -2.5045 -1.8573 3.2741 2.2436 -1.9945 -0.7969 -2.3733 4.1059 2.6248 2.8354 3.8802 1.4232 2.7817 1.4508 -2.4449 4.4185 5.2451 1.0041 5.8202 -3.7774 -3.2683 -7.7522 -7.4791 -7.2197 -0.592 1.0373 -1.8673 0.7223 1.4034 2.9663 -0.7747 -1.5695 -1.374 0.1354 -1.2492 0.7223 0.6672 1.0651 -2.9808 -2.7584 -2.2687 -1.1858 -0.3977 -1.7975 1.912 1.1074 -0.9608 2.3618 -0.1518 1.2183 0.4974 2.0121 2.0999 -1.2222 -1.6913 0.1652 1.0554 1.317 2.1087 -3.5581 -3.5394 -3.4008 -3.0666 -2.2781 -3.3077 -2.2 -1.1615 -0.5153 -2.4974 -1.8273 2.7616 1.6796 1.9796 1.3926 0.3171 -1.03 2.7596 3.1549 1.3697 -0.9395 0.7639 1.1222 1.4629 3.1327 1.8 1.8049 -2.675 0.1005 0.4295 0.709 -0.0809 -0.5092 -0.0376 -0.9431 -1.0302 0.5583 -0.4834 0.1017 -1.2815 0.1681 0.7189 -0.5723 -1.9233 0.4782 0.6764 -0.4864 1.3988 0.2243 0.3365 0.6484 0.5519 0.0503 0.316 0.7513 0.9629 -1.9544 -1.9549 0.5496 -0.894 -1.0725 0.8729 -0.7739 0.1609 1.77 -1.4128 -0.4428 -1.9443 -2.6809 -2.2738 0.8934 1.5469 -0.5928 -1.4984 1.2332 2.1768 1.8348 2.4779 1.3109 -0.2057 -3.1644 0.9061 -1.0025 0.6807 0.1153 0.654 1.7985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0281A95500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.7623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.937 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261118461264128505 10674148 151 18407762530900828920 10693767 8 9222936046541501353 10906281 52 17677064528814181654 11370993 144 18335978740374146254 11961588 58 14764052480958619294 12035758 1 17530969060035140933 12107183 9 18263353699367662906 12403259 415 18340783580291272555 12422481 6 18040431070904674460 12633257 1 18261939817845863874 12788726 201 17703513207605216952 13140716 1 18333732390457650571 13583140 156 17988360476894081227 13785724 45 17907294347972858162 13911987 19 16702302352275182165 14178342 30 18116157855488172786 14251764 30 8286190639963443193 14466204 15 18411138034959956969 14790565 3 17975422631197879580 15163728 17 16629703742339052579 15238133 3 18336272314110375156 15420108 30 18411409626874365863 15840311 113 18268716009455740317 17492 54 14979953649583074023 17980427 23 18335702779950854173 1813 80 16226039020816765446 20157964 124 18271808965391458153 20511986 3 18271795826596058515 20567600 247 10953459643365045552 20715895 44 18339361847342449105 21033648 144 18337666426619884165 21033648 29 18335154080683057219 21279426 13 18272660017366548286 21304253 335 18334582321609144239 21403212 168 17676199153212966817 21421861 104 17749940065035234466 21452121 103 18410576154231508258 21637258 2 12757155692668708281 21859007 373 17387683917534589781 22149856 69 18120687703000217473 22182313 1 17604980434216270847 23522609 53 17604726576702505004 23559900 14 18200319805653881710 2838139 119 17846491535160342081 350125 39 18336265652821476492 4340502 62 18410577245100538429 5104073 3 18260271837126267843 6086070 43 16773783823088369832 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 13.54 3.1 1.38 6.95 0.35 -0.59 -12.2 4.81 1.61 0.29 -0.03 -0.06 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 29 35 16 4 11 36 37 14 6 23 26 27 15 25 3 10 12 31 17 9 20 18 34 7 19 2 32 13 30 22 8 33 24 38 5 28 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10