449488 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 3 5 12 4 5 13 4 6 7 8 9 10 11 1 1 1 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 -1.1749 1.1773 -0.7208 0.7154 0.0029 -0.7789 -1.3188 0.7727 1.3094 -0.0883 0.0967 -1.9322 1.9328 -0.3641 -0.3585 0.9689 0.9731 -1.2194 1.0946 1.7489 1.1017 1.7552 -1.8576 -1.8635 -0.6763 -0.6664 -0.1466 0.144 0.2385 -0.2374 0.0015 1.3266 -0.2407 -1.3252 0.2434 0.8864 -0.8789 0.4586 -0.4655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006DBD000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.7581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.445 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223231862007188227 20096714 4 18410300211061833604 21015797 1 9222963555405481861 21040471 1 18122343755208079469 5943 1 12267563849039745968 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.94 1.37 1.27 0.61 0.06 0 0 0 0 -0.05 0 -0.03 0 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 174.16 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 58.2 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 7 1 -0.9 12 0.36 13 0.36 2 -0.9 3 0.27 4 0.27 5 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1