588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 8 8 8 7 5 6 8 6 7 6 14 15 7 9 10 11 12 13 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.6218 -0.7872 0.6221 -1.7305 0.5104 -0.6318 1.3984 -2.0031 0.6787 0.6798 -2.6053 -1.7932 -2.5943 -2.6724 -1.6369 0.0716 0.6308 -1.1243 -1.5409 1.2664 -0.7331 0.028 1.4013 1.8511 1.8511 1.1712 2.476 1.1803 -1.1659 -2.5508 0.0015 -0.0016 -0.0002 0.0006 -0.0009 -0.0007 -0.0003 0.0017 0.9067 -0.9083 -0.8828 -0.0054 0.8958 0.0015 0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000024C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.0703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.331 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18337395937367838164 20096714 4 18338517413368617104 21040471 1 18266740181874011844 23552423 10 18260554411567074382 29004967 10 17830455346741406355 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 143.82 2.66 1.59 0.57 0.65 0.16 0 -0.37 0 -0.81 0 -0.01 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 290.91 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.1 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 10 1 -0.57 14 0.4 15 0.4 2 -0.79 3 -0.66 4 -0.85 5 0.43 6 0.55 7 0.72 8 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 1 4 donor 5 2 3 5 6 7 rings 8 0 0 0 0 0 0 0 1 3