238782 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 8 8 8 8 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 5 10 9 11 30 16 31 6 8 20 9 21 22 9 10 11 13 14 12 15 16 23 17 24 18 25 16 26 19 27 19 28 29 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 5 1 6 8 20 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 31 -0.2535 1.3311 3.723 4.0598 -1.0082 -0.6223 1.7006 -2.4816 0.85 1.1014 3.0896 1.897 -3.4075 -2.9122 3.8785 3.2843 -4.7649 -4.2694 -5.1957 -0.7979 -1.1836 -0.8071 1.4378 -3.0842 -2.2132 4.9607 -5.4863 -4.6057 -6.2526 4.6833 4.9935 -0.8391 2.9414 1.9493 -2.7807 0.2939 1.5561 0.6192 -0.0151 1.8154 -0.6435 0.7434 -1.7871 0.5116 -0.8267 -0.4029 -1.6653 0.2267 -1.1116 -0.585 0.4145 2.4199 1.4506 -2.7726 1.1468 -1.2387 -0.3167 0.6373 -1.7409 -0.806 1.8129 -2.513 -0.1085 -0.2755 0.0026 0.2241 0.3492 -0.4196 -0.063 0.187 -0.2321 -0.0332 0.0226 0.0486 1.0872 -0.8622 0.1248 0.1328 0.938 -1.0115 -0.1113 1.4224 -0.0466 -1.4951 0.0575 1.9075 -1.5848 0.1911 1.6385 -1.8303 -0.2281 0.0712 0.2741 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003A4BE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.3097 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060416937271496799 10411042 1 18265614269773675626 10616163 171 18129100211538781295 10622 236 17986363742414812391 10967382 1 18409729603651040068 11471102 20 18335982051187244116 12107183 9 17911248213096640289 12236239 1 17989489631974372219 12553582 1 18264483997015294738 12670546 56 17917708020082779545 13134695 92 18407759244027429765 13140716 1 18049721021010613648 13167823 11 18272933830069114983 13533116 47 18342174509987545243 13544653 18 18260832561774568991 13862211 1 18408601432070891058 14251717 144 18410008866271278390 14576447 43 18199459051405374351 14739800 52 17131538548863901248 14790565 3 17975984477102320532 15042514 8 17545037105249472330 15196674 1 18410292480395039873 15375462 189 18272653463003874441 15442244 35 18340772546240577905 15536298 74 18343584053096125944 15848700 24 18335700520734472838 15848702 151 18341333305855643271 16945 1 18335706095554842588 17357779 13 17895181204356950469 17492 89 18340487884657343519 17818456 19 17844542006634123465 1813 80 18338812103928056142 18186145 218 17385443211330837243 19422 9 18201719548469752831 200 152 18272083929440399773 20281475 54 18343014497741687151 20645477 70 18260824916806816947 21065198 48 18273500074452031753 21267235 1 18412271609719993878 21641784 216 17822873978409491772 221490 88 18190466145759804067 22182313 1 18189033353323083852 2255824 54 18339083816549811980 22646028 1 18202281416307543963 22646028 28 18272086098024682183 23402539 116 18339356353599404682 23559900 14 18410008874903476154 2748010 2 18264193722024790308 2871803 45 18113897117773217418 33824 294 18336262431406061376 474 4 18193556889814141057 5104073 3 18343306959603347059 5281201 14 17676486138031143701 573450 72 17704072885210009851 602551 16 15410324585221225717 7064713 232 17632574899319459867 7364860 26 18340205292819661656 7970288 3 18264202513327895579 8272917 22 18410579512816663301 83771 10 18410292467246186035 84936 182 17841995786506543601 9709674 26 18262241122538964787 9971528 1 18411134736255885184 9981440 41 17476066308222839153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 9.67 2.32 0.84 6.57 0.39 -0.02 -3.29 -0.7 -2.99 0.19 0.81 -0.03 -0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 0.42 6 0.06 7 0.09 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 9 10 rings 6 7 10 11 12 15 16 rings 6 8 13 14 17 18 19 rings 19 1 0 1 0 0 0 0 1 21