11333049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 3 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 5 6 13 5 7 8 6 7 9 10 11 16 12 17 14 18 13 19 15 20 13 21 15 22 23 1 1 2 1 2 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 2 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 0.2627 -4.4535 -0.8386 1.5747 -0.9094 1.4759 0.3512 -2.0666 2.8377 -2.0971 2.6235 -3.2646 -3.3633 3.9872 3.8802 0.4399 -2.0062 2.9409 -2.1752 2.5462 -4.1847 4.9675 4.7768 1.3373 0.9887 -0.8744 -0.7039 0.586 0.6898 -1.4979 -1.654 -1.3034 1.2081 1.4836 -1.0563 0.4271 -0.5108 0.88 -2.5797 -2.7381 -2.3857 2.2898 2.5672 -1.6289 -0.9787 1.4931 -0.003 0.0029 -0.0015 -0.0012 -0.0015 -0.0018 -0.0018 -0.0008 0.0015 0.0002 -0.0006 0.0008 0.0016 0.0033 0.0019 -0.0016 -0.0013 0.0026 0.0004 -0.0012 0.0016 0.0055 0.0031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ACEDB900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.9143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411971477394851851 10411042 1 15672386907492899758 10608611 8 18411133666724749312 10967382 1 18338517439148892422 11132069 177 18411695495670341160 11471102 20 18411415094593671052 12032990 46 18410862070272942294 12251169 10 18409446964495540634 12932764 1 17313373518021928622 13221675 6 18410011026634631434 13380535 76 18411700971817278263 14144814 61 18410573993894451122 14325111 11 18410574010937150624 14897335 6 18411979165385947919 15196674 1 18410856581130521766 15219456 202 18411984675765756590 15309172 13 18342748420207051403 15442244 35 18267021644329804658 15536298 74 18342739624351048582 15775835 57 18409169913097761473 16945 1 18266740186174130470 17804303 29 18411986866367752748 18186145 218 18040711463607609558 18522853 276 18342173358598602384 200 152 17917987291588039647 20510252 161 18272654545214365929 20528008 55 18412822486556931577 20645477 70 18342456997875203815 21267235 1 18410583897941699782 21501502 16 18410854403624391726 2334 1 18338517555076073158 23402539 116 18272642454828491636 23402655 69 18342174457767436252 23463225 33 18408603660615137470 23559900 14 18342454829697102986 2748010 2 18410857689316538790 3312278 4 18412266168091018259 335352 9 18338517413437228278 474 4 17169276047214040796 5104073 3 18410292531676029658 528886 8 18411414016367060186 53812653 166 18342453768344328360 69090 78 18341889688809246351 7364860 26 18268710515686445686 77779 3 18410294730683446978 8809292 202 18333455356318595787 9709674 26 18411986887822074950 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 7.33 1.76 0.6 0.54 0.14 0 -0.99 0.01 0.08 0 -0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 666.974 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.16 10 -0.14 11 -0.15 12 -0.14 13 0.54 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 4 0.03 5 0.08 6 0.08 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 6 1 3 4 5 6 7 rings 6 3 5 8 10 12 13 rings 6 4 6 9 11 14 15 rings 15 0 0 0 0 0 0 0 1 1