1727 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 3 12 13 6 7 4 5 6 8 7 9 10 11 1 1 1 2 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 2.402 -1.8029 0.9924 0.2944 0.2944 -1.0901 -1.0902 0.8069 0.8067 -1.6813 -1.6814 2.9084 2.9083 0 0.0001 -0.0001 1.2026 -1.2026 1.1488 -1.1488 2.1588 -2.1588 2.0587 -2.0587 -0.8754 0.8755 -0.0002 -0.0001 0.0002 0.0002 0.0001 -0.0001 0 0.0002 0.0001 -0.0001 -0.0001 0.0003 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000006BF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.2786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410579487194448478 18185500 45 18336261335767498530 20096714 4 18194684761126277075 21040471 1 18266741272785110048 23552423 10 18260836960248737750 29004967 10 18187375328094475785 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 134.09 2.18 1.44 0.59 0.77 0 0 0 0 -0.3 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 275.81 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76.3 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 13 1 -0.9 10 0.15 11 0.15 12 0.4 13 0.4 2 -0.62 3 0.1 4 -0.15 5 -0.15 6 0.16 7 0.16 8 0.15 9 0.15 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 4 1 1 cation 1 1 donor 1 2 acceptor 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 2