9548611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 3 4 7 5 8 9 10 6 11 12 13 14 15 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 -1 2 5 6 11 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.8039 -0.5087 0.7276 -0.7098 1.7812 3.1402 -1.6266 -1.7722 -0.2549 -0.2549 1.7674 3.0672 3.6841 3.6839 -1.3465 -0.3676 0.11 -0.4788 1.5485 0.265 -0.3674 -0.7096 1.8081 1.9754 1.9753 1.3673 -1.4577 -0.0353 -0.0352 -1.7771 0 -0.0001 0 0 -0.0001 0.0001 0 0 -0.8987 0.8989 -0.0002 0.0001 -0.8878 0.8882 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B34300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.9167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341320193082865096 16714656 1 18413671318039139263 21040471 1 17906171746135966720 23552423 10 18116157666767704342 23552449 1 18339358557160441476 29004967 10 18337676411617052043 5460574 1 9295291638173410594 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 128.23 4.16 1.12 0.58 1.5 0.48 0 -1.05 0 -0.39 0 0.04 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 230.199 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 6 3 4 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.57 11 0.06 15 0.06 2 -0.3 3 -0.51 4 0.3 5 0.33 6 0.06 7 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 3 acceptor 7 0 0 0 1 1 0 0 1 1