527 1 2 3 4 5 6 7 8 9 10 8 6 6 6 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 3 4 5 6 7 8 9 10 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 -1.3587 0.6962 1.462 -0.7995 0.9484 0.9614 1.2228 1.2151 2.5399 -1.3924 -0.591 0.6998 -0.609 0.5002 1.2779 1.2953 -1.1981 -1.2155 -0.4205 1.431 0.0044 0.0064 -0.0032 -0.0076 0.9011 -0.8731 -0.8947 0.8745 0.0036 -0.024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000020F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.465 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223225247873570946 20096714 4 18410860962028981104 21015797 1 9150911458941633988 5943 1 17904808484856203432 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 76.45 1.82 0.95 0.59 0.13 0.04 0 -0.41 0 0.03 0 0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 126.972 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 52.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.57 10 0.06 2 0.06 4 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 1 acceptor 1 3 hydrophobe 4 0 0 0 0 0 0 0 1 2