7956 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 7 7 7 6 6 6 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 7 8 10 7 9 11 8 9 12 2 2 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 -1.4495 2.6589 -1.2092 0.6134 -1.3489 0.7353 -0.7792 1.4294 -0.65 1.0748 -2.3635 1.2885 -2.2332 -0.1387 2.372 -1.2033 0.0704 1.1329 -1.2005 -0.0746 1.2751 -2.1085 0.1234 1.9851 -0.0006 -0.0001 -0.0002 0.0005 0.0003 -0.0003 0.0002 -0.0001 0.0003 0.0005 0.0002 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.9926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18050853521944294006 21040471 1 18194683661804631296 23552423 10 18188212112752671574 23552449 1 18339357569259375974 2748010 2 18050009882934973165 29004967 10 17760084420662372666 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.66 2.27 2.27 0.55 1.45 0.27 0 -0.27 0 -1.45 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 314.058 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.5 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 12 1 -0.57 10 0.37 11 0.37 12 0.37 2 -0.57 3 -0.57 4 -0.49 5 -0.49 6 -0.49 7 0.69 8 0.69 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 5