11421 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 8 3 4 4 5 6 7 9 8 10 8 11 12 2 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -1.7326 -1.7323 -0.6648 -0.6647 0.6377 0.638 1.7592 1.7594 0.6527 0.6531 2.7257 2.7259 -1.3462 1.3464 -0.7535 0.7537 -1.4491 1.449 -0.7209 0.7206 -2.5318 2.5317 -1.2149 1.2145 0 0.0003 -0.0003 -0.0002 0.0001 -0.0001 0.0002 0 0.0003 -0.0001 0.0005 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C9D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.5055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18265050245545193154 20096714 4 18266459810788110418 21040471 1 18266741268616775780 23552423 10 18260834791263743086 2748010 2 18411136935358067206 29004967 10 17901952168363743579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 2.21 1.8 0.59 0.06 0 0 0 0 0.22 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 318.386 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85 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 12 1 -0.57 10 0.15 11 0.15 12 0.15 2 -0.57 3 0.56 4 0.56 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.15 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 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1