10949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 9 9 9 6 7 6 8 7 8 7 13 14 8 15 16 9 10 11 12 2 1 1 2 2 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 -0.6818 -0.686 1.3941 1.3665 1.3585 -1.2869 0.6586 0.6547 -2.7778 -3.1754 -3.1557 -3.1492 2.377 0.8542 0.8434 2.3691 1.201 -1.1986 -0.0024 2.3427 -2.3471 0.0021 1.121 -1.1232 0.0046 -0.9859 0.7142 0.2959 2.3316 3.2138 -3.2166 -2.3393 -0.0006 -0.0006 -0.0005 0.0013 0.0012 -0.0006 -0.0007 -0.0006 0.0012 0.2436 0.7437 -0.9858 0.0023 0.0023 0.002 0.002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002AC500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.8032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.415 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18195247715453949367 21040471 1 17906453577468251973 23552423 10 18411419527142423295 23552449 1 17690274911317746990 241688 4 17906453229596701601 2748010 2 18121223348400800295 29004967 10 18336267838522084203 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.31 2.51 2.24 0.57 1.86 0 0 0 0 -1.59 0 0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 328.058 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.9 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 -0.62 13 0.4 14 0.4 15 0.4 16 0.4 2 -0.62 3 -0.62 4 -0.9 5 -0.9 6 0.48 7 0.72 8 0.72 9 0.14 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 5 1 4 donor 1 5 donor 4 1 3 4 7 cation 4 2 3 5 8 cation 6 1 2 3 6 7 8 rings 9 0 0 0 0 0 0 0 1 5