31269 1 2 3 4 5 6 7 8 9 10 11 12 8 8 7 7 7 7 6 6 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 8 4 7 8 7 9 10 8 11 12 2 2 2 1 1 1 1 1 1 1 1 3 -1 7 4 -1 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -2.0093 2.0091 -0.4313 0.4314 -2.6734 2.6735 -1.7089 1.7089 -2.424 -3.6617 2.4242 3.6617 -1.2614 1.2613 0.4508 -0.4508 0.9182 -0.918 -0.0671 0.0671 1.9015 0.6894 -1.9014 -0.6891 -0.0024 -0.0025 0.0019 0.002 0.0003 0.0002 0.0002 0.0003 0.0019 -0.0014 0.0018 -0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A2500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.2644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 32.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410574002357713568 14390081 3 18342173409800840049 21040471 1 18338517572556570720 23552423 10 18260830422917960638 29004967 10 16773802497632682706 5460574 1 9223234043850522625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 132.97 4.06 1.14 0.54 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 256.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 80.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 8 3 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 -0.57 10 0.37 11 0.37 12 0.37 2 -0.57 3 -0.21 4 -0.21 5 -0.8 6 -0.8 7 0.84 8 0.84 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 8 0 0 0 1 0 1 0 1 3