8855 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 4 5 7 8 6 9 10 11 12 13 1 2 1 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 2.3785 1.1413 -1.4742 -0.2905 -2.7994 1.0443 -1.4361 -1.4149 -0.3339 -0.337 -2.9042 -3.6325 -2.8824 -0.9724 1.3707 0.3876 -0.5768 -0.3565 0.1475 1.0438 1.0353 -1.1963 -1.2333 -0.988 0.3532 -0.9933 -0.0109 -0.0028 0.0018 0.0214 -0.0125 0.0029 0.8795 -0.8811 0.9246 -0.8553 0.8755 -0.025 -0.8991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000229700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17603586369757919043 139733 1 9222933877487408610 20096714 4 18339361980048513577 21040471 1 18194401319038766056 23552449 11 18337379500591144162 29004967 10 18411700946189710986 5460574 1 9295286144635977891 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 119.48 3.76 1.11 0.61 1.13 0.22 0 -1 0.03 -0.47 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 202.576 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 13 3 11 2 4 5 10 14 8 12 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.21 2 -0.57 4 0.06 6 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 5 hydrophobe 6 0 0 0 0 0 0 0 1 1