66222 1 2 3 4 5 6 7 8 35 35 35 6 6 1 1 1 1 2 3 4 4 5 5 4 4 5 5 6 7 8 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 2.2182 0.3259 -2.3954 0.4489 -0.5976 0.3426 -0.5143 -0.5651 -0.7432 1.8511 -0.2273 -0.0242 -0.8564 -0.0505 -0.8043 -1.9066 0.0285 0.1426 -0.1073 -0.3868 0.3229 -1.4749 1.4134 0.0172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000102AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.6063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 21.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9439401319985154982 16714656 1 18340488846312422366 20096714 4 18124036998914865229 23552449 1 18125437514862409784 23552449 11 18339634654589703619 24536 1 16953092316874872807 29004967 10 18412265034124901338 5460574 1 10447927265240743351 5943 1 15024645184836610332 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 120.72 3.15 1.7 0.74 0.62 1.14 0 -1.21 0.08 -0.35 -0.13 0 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 171.844 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.23 2 -0.23 3 -0.23 4 0.46 5 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 3 1 2 4 hydrophobe 5 0 0 0 0 0 0 0 1 1