638046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 5 8 4 9 10 6 11 12 7 13 14 15 16 17 18 19 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 3 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.789 0.6009 -1.6763 1.5551 -0.6737 -1.9369 2.9198 -1.3049 0.4934 1.0699 -1.2309 -2.6438 1.6964 1.1389 -0.0158 -0.2882 -1.6572 -1.0271 -2.6726 -2.3317 2.8371 3.3827 3.5871 0.5989 0.001 -0.2732 -0.0692 2.0085 -1.666 -0.6001 0.6955 -0.9944 0.6206 -0.3625 0.2268 0.9219 -0.7201 2.6367 1.9939 2.4906 -2.273 -2.1851 -1.6169 -1.6074 0.0494 -0.6477 0.417 0.7194 -0.4908 -0.476 -0.1728 0.0642 -0.061 1.3823 1.165 1.4962 -1.4886 -0.6265 -0.9187 -1.2522 0.4367 -1.1972 -0.2014 0.0703 -0.5587 1.0838 0.3597 0.6889 -0.9272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BC5E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.7199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18125715686977355138 12897270 3 18409730672960811838 16714656 1 18339082588299740057 20653085 51 15791729668038118494 21040471 1 17906727008008147112 22082395 3 18408604755874203819 23552423 10 18260550043316068554 23552449 1 18340486673370486232 29004967 10 18198059381360593603 5943 1 12150450493362658641 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 3.32 1.7 0.79 2.3 0.49 0.03 -1.57 -0.34 -1.06 -0.06 0.02 0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 247.777 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 11 10 8 3 9 6 5 12 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 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 5 hydrophobe 1 6 hydrophobe 1 7 hydrophobe 4 1 2 3 4 hydrophobe 7 1 1 0 0 0 0 0 1 1