69396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 3 3 6 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 1 2 1 1 1 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 14 15 16 17 18 19 -2.3314 -2.5508 -1.9233 1.8783 0.4424 -0.6083 2.1704 2.9226 1.9654 0.2468 0.3652 -0.4861 -0.6383 1.595 1.9497 3.2271 3.9311 2.9011 2.7355 -0.8253 0.9642 -0.0307 0.1758 0.432 -0.2974 -1.3267 0.908 0.5394 1.5124 0.1343 -1.3838 0.0554 -1.8552 -1.7756 -1.5142 0.7404 0.5669 1.9868 -0.8551 0.4114 0.0092 0.2895 -0.2037 0.6189 0.2845 -0.5546 1.3213 -0.1798 -1.2585 0.6163 1.6546 1.0502 -0.6899 0.5061 -0.1619 -1.5952 -0.5481 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010F1400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.0095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 15338826599330596931 12897270 3 18339640160832651132 12932741 1 16660648448777353242 12932764 1 18060700606332774633 14325111 11 18407762533977256787 14390081 3 18410576231657081176 15310529 11 18412263947603508047 21040471 1 18262241148318986666 23552423 10 18336826386002359530 29004967 10 17603590724759831176 3248919 1 18187078472903168618 5460574 1 10592050154229624384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 4.51 1.15 0.79 0.62 0.18 -0.05 -0.55 -0.49 -0.55 -0.02 0.17 0.04 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 266.296 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.52 2 -0.52 3 0.8 6 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 anion 1 2 acceptor 3 4 7 8 hydrophobe 8 0 0 0 0 0 0 0 1 2