28326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 8 8 8 6 7 5 6 11 7 15 16 7 9 10 8 12 13 14 2 2 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 1.5332 -1.639 0.6196 -2.6243 -0.6486 1.6028 -1.6548 2.8112 -0.5123 -1.0033 0.776 3.6365 2.5702 3.1243 -3.3731 -2.6325 1.2944 -1.2043 -0.4274 0.8146 0.1983 0.1793 -0.1541 -0.7007 1.2822 -0.1845 -1.3671 -0.1142 -1.5168 -1.1144 0.703 1.6672 0.5503 0.6872 -0.7226 0.1979 -1.0202 0.04 0.051 0.2165 -1.087 -1.9814 -1.0755 0.6295 0.903 -0.7465 0.8735 -0.3527 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006EA600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.5715 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 14390081 3 12463569577860893098 20096714 4 17417810698747913356 21040471 1 15051462634088628286 24536 1 18190165948735430164 29004967 10 18342174445330836138 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.94 3.84 1.06 0.86 0.47 0.02 -0.14 -0.17 0.72 0 0.23 -0.08 0.01 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 265.889 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 11 0.37 15 0.37 16 0.37 2 -0.57 3 -0.73 4 -0.8 5 0.36 6 0.57 7 0.57 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 8 0 0 0 0 0 0 0 1 4