7503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 5 3 4 5 6 9 7 10 11 12 8 13 8 14 15 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.9683 0.5344 -0.146 -0.1458 1.9892 -1.5066 -1.5065 -2.1869 0.3728 0.373 2.2643 2.2643 -2.0364 -2.0361 -3.2463 -0.0001 0.0001 1.2081 -1.2079 0.0001 1.2079 -1.208 -0.0001 2.1561 -2.1558 0.8816 -0.8813 2.1484 -2.1486 -0.0002 0.8219 -0.3339 -0.1802 -0.1803 -0.6623 0.1271 0.127 0.2807 -0.2958 -0.296 -1.2509 -1.2512 0.2472 0.2471 0.5201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D4F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.4475 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 10857977 72 18341891934881807456 15310529 11 16588032345703008404 16714656 1 18410583885103816079 16945 1 18410864256421624655 20645464 45 17917709098098231306 20653085 51 14261364547794377122 21040471 1 18266189322353684253 23552423 10 17826522359278537756 2748010 2 18049454642827630445 29004967 10 16558760000529224598 369184 2 18412254039140239074 5084963 1 18271539593231700086 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 166.51 3.49 1.34 0.8 2.16 0 0.03 0 0.84 -0.61 -0.02 0.35 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 330.297 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.7 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 13 1 -0.29 10 0.15 13 0.15 14 0.15 15 0.15 2 -0.14 3 -0.15 4 -0.15 5 0.43 6 -0.15 7 -0.15 8 -0.15 9 0.15 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 2 3 4 6 7 8 rings 8 0 0 0 0 0 0 0 1 1