5641 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 4 6 6 6 12 13 5 7 8 9 10 11 1 1 2 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 -0.253 1.272 1.9439 -1.3249 -2.6431 1.0052 -1.2549 -1.2549 -3.4858 -2.7199 -2.72 1.6732 2.9371 0.4888 -1.2357 0.9633 -0.4609 0.2833 -0.0386 -1.0901 -1.0901 -0.4138 0.931 0.931 1.9409 0.7567 -0.0001 0 0 0 0 0 -0.8943 0.8943 0.0001 0.8795 -0.8795 -0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000160900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.6717 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 9294989272238408355 14390081 3 18273212040664997961 20096714 4 18341332296279677352 21040471 1 18338516468560182022 24536 1 18336535067081574939 29004967 10 18114187440514270809 5460574 1 9223235143763096513 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 3.21 1 0.57 1.45 0.13 0 -0.49 0 -0.44 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.523 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 69.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 8 9 3 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.43 12 0.37 13 0.37 2 -0.57 3 -0.8 4 0.28 6 0.78 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 2 1 2 acceptor 1 3 donor 6 0 0 0 0 0 0 0 1 2