7412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 4 5 9 6 10 7 11 8 12 8 13 14 1 2 2 1 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 13 14 2.7525 2.2444 0.2713 -0.514 -0.3343 -1.9051 -1.7254 -2.5108 1.7213 -0.069 0.2329 -2.517 -2.1977 -3.5938 -1.2667 1.3097 0.0673 1.2201 -1.1892 1.1163 -1.2929 -0.1402 0.1755 2.2116 -2.1143 2.0137 -2.271 -0.2209 0.0008 -0.0001 -0.0004 0.0001 -0.0005 0.0004 -0.0001 0.0003 -0.0005 0.0002 -0.0009 0.0008 -0.0002 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CF400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.8414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18338801246456459716 12932764 1 17703790378881887850 14325111 11 18410856546797261089 16945 1 18338797788886473475 193761 8 15240040259899767620 19973954 147 18411139142871251272 21040471 1 18410856516859090565 23552423 10 18260831526840606782 2748010 2 18410574006689610775 29004967 10 18190746525187038179 369184 2 18342455954287340601 5084963 1 18271803480164391857 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 181.22 3.82 1.61 0.61 1.38 0.01 0 0.44 0 0.09 0 -0.01 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 367.377 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.21 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1