68108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 11 8 11 8 4 5 7 6 8 9 12 10 13 11 14 10 15 16 17 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -2.3479 -1.6796 0.3324 0.0259 1.6709 1.0523 -0.7456 -1.389 2.693 2.3841 -1.9965 1.9312 0.8357 -0.5266 3.7309 3.1818 -2.8804 0.0602 -2.1068 0.899 -0.4665 1.3068 -1.4178 1.8734 -0.9171 0.3568 -1.0024 1.4143 2.3626 -2.4826 2.9339 0.6772 -1.7396 2.0355 -0.0004 -0.0004 0.0001 0.0002 -0.0007 0.0004 0.0005 0.0001 -0.0003 0.0003 0.0001 -0.0011 0.0007 0.0009 -0.0005 0.0005 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010A0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.8715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10042449186929416170 12524768 44 18340772541739797854 12897270 3 18411138082066868932 16945 1 18410855434511468740 18185500 45 18267022941040565375 193761 8 18338797926314994372 19973954 147 18410577301087795228 20871998 184 18201440306670373071 21040471 1 18266740182063889924 21501502 16 18410855460386676628 23552423 10 18260832643574119900 23559900 14 18199476464073249998 241688 4 18266177412382966417 2748010 2 18195243540677049052 5084963 1 17914325788691537513 528886 8 18411414033583774650 66348 1 18411135874305979148 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 3.41 2.07 0.6 0.65 0.23 0 -0.02 0 -0.6 0 0.03 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 470.917 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115 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 17 1 -0.23 10 -0.15 11 -0.07 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 0.03 4 0.09 5 -0.15 6 -0.15 7 -0.18 8 0.63 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 3 1 2 acceptor 6 1 3 4 7 8 11 rings 6 3 4 5 6 9 10 rings 11 0 0 0 0 0 0 0 1 1