5284627 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 16 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 10 11 16 13 15 13 16 12 17 14 17 18 42 43 12 13 23 14 24 18 15 25 26 27 19 20 21 22 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1 1 1 1 1 1 1 1 11 2 12 13 23 1 1 12 5 11 14 24 1 1 13 3 4 11 18 1 1 14 6 12 15 25 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 35 36 37 38 39 40 41 42 43 3.433 -1.001 0.1457 1.2538 -2.0232 -3.0448 2.3733 2.6946 4.5261 4.0475 -0.7815 -2.0283 0.4553 -2.1724 -0.8495 0.3124 -2.927 1.2637 0.3035 0.7116 -4.3079 -2.3848 -0.5639 -2.9205 -2.6327 -0.4875 -0.9942 0.6659 1.6261 1.2989 0.0014 -0.4094 0.0001 0.7258 1.7164 -4.7169 -4.2622 -5.0186 -3.0226 -2.2968 -1.3838 4.5852 3.4181 1.8092 -2.5125 -0.5604 -1.9764 0.9332 1.1766 0.614 3.0503 1.7223 1.3696 -1.138 -0.3362 -0.7839 0.0423 0.4276 -3.0506 1.7346 0.3742 -3.8913 -3.8875 1.7271 3.1555 -1.1068 -0.8799 -0.7748 1.4081 0.5178 1.288 0.1195 -4.2918 -3.2869 -4.719 -4.7018 -3.273 -4.306 0.7114 2.0987 2.3341 3.7877 3.6057 3.1674 0.4948 1.4921 0.003 -0.3744 1.4706 -0.0271 -1.0691 1.0298 0.3641 -0.143 0.9543 -1.5362 -0.7259 -0.4116 0.091 1.0467 1.6965 -0.1686 -0.291 -0.4826 1.1015 -1.3783 -0.9433 -0.2064 -1.8013 -0.748 1.6133 1.3735 2.7791 -0.5486 -1.4846 1.32 1.9641 1.0248 -1.5504 -2.2856 -1.2577 -0.9839 -1.9723 -0.3723 0.4201 -1.2008 0.2367 -1.5859 -2.3395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A31300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.4734 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17036995061253692228 11045515 52 17112688748907624694 11725454 13 17242143826618239181 11833330 49 17761763370586011459 121448 382 18129930308040645357 12173636 292 18339639061347527380 12293681 4 16677836813839734017 12592029 89 18338797806087396531 12730499 353 18337118852454463017 12788726 201 17830732419677409678 13004483 165 17547565337526723006 13134695 92 17542501639656347535 13140716 1 18409727322765242082 13681431 1 17764872394469689682 14181834 199 17626360352072106715 14508225 48 17406543088338838734 14648413 74 18048316648292914617 14790565 3 18196094567779445649 15163728 17 18263663808580196796 15463212 79 18192414471937520400 16945 1 18051978013466016419 17134986 127 18410572872992473940 1813 80 17123116001816400687 18186145 218 18202295709869287604 18785283 64 18193006919451854857 19765921 60 18130784551345085433 19930381 70 18338511946260871629 20101258 96 17326342519965355824 20510252 161 18125441066462630090 20600515 1 16972465759122206427 21285901 2 17698739325448843910 21304303 282 17767359760517916566 21524375 3 18412259558020324546 21731228 192 18408889559244749672 2255824 54 18052532171695346375 22907989 373 17907590472844638628 23419403 2 17541147157168392347 23557571 272 17691970788214129212 23559900 14 17978780217649057935 3091708 16 9409142760015250210 3187 122 16901276847826675456 350125 39 18411147947496517106 3729539 64 18051161128219842558 474 4 18338789001372758633 532947 4 18198345048911570758 7364860 26 18194961829498203669 81228 2 17764314237778931194 84936 182 18200306598492095240 9981440 41 18336254674489871265 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.66 6.05 4.69 1.34 0.51 3.09 0.19 -7.44 -1.02 -3.7 -0.59 -0.03 0.26 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.711 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 14 13 3 5 6 12 2 15 11 7 8 9 1 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.62 10 -0.98 11 0.28 12 0.28 13 0.56 14 0.28 15 0.28 16 0.56 17 0.56 18 0.28 2 -0.56 3 -0.56 4 -0.56 42 0.42 43 0.42 5 -0.56 6 -0.56 7 -0.46 8 -0.65 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 16 19 20 hydrophobe 3 17 21 22 hydrophobe 5 2 4 11 13 16 rings 5 5 6 12 14 17 rings 6 3 11 12 13 14 15 rings 22 4 4 0 0 0 0 0 1 1