439352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 17 8 18 5 15 6 16 6 7 9 8 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 7 6 9 2 1 6 4 5 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -2.5467 3.2219 -0.9353 0.7077 -0.7142 0.5108 -2.0245 1.7804 -0.499 0.329 -2.8393 -1.9315 2.0156 1.6594 -1.6669 1.4868 -2.6419 2.7516 -0.8322 -0.2242 1.7559 -1.4037 0.5281 -0.2041 -0.2742 0.6543 0.7823 -0.469 0.3393 -1.1592 0.8896 1.5925 2.2181 -1.8523 0.3876 -0.3389 -1.1047 -0.6293 -0.1319 0.7239 0.56 -0.0236 0.5487 0.0569 1.606 -1.0715 0.948 1.1861 1.1 -0.4926 0.3115 0.3533 -1.6537 -1.88 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B43800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.1805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18335697256237594055 12932764 1 18201726115611671146 14128692 85 17916018156430580383 16714656 1 18273501182031445519 20653085 51 14996554041373328791 21293036 1 18114182002996022814 23235687 12 17560814233434249780 23552423 10 18044093449658169082 24536 1 17386013810272872561 29004967 10 18260831544204917145 5084963 1 18343025497258401344 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 160.6 4.34 1.31 0.97 1.81 0.25 -0.04 -1.23 -1.3 -0.34 -0.1 -0.26 -0.21 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 271.163 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 17 14 16 19 18 10 9 8 7 15 2 6 12 13 4 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.41 15 0.4 16 0.4 17 0.18 18 0.18 2 -0.41 3 -0.68 4 -0.68 5 0.28 6 0.28 7 0.23 8 0.23 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 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 8 2 2 0 0 0 0 0 1 1