61143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 6 6 6 6 6 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.5779 -0.4171 0.9222 -0.5306 -1.5778 2.1812 0.9859 0.9374 -1.5146 0.2197 -0.3974 -2.5491 -1.5451 -1.5394 2.2114 3.0663 2.2676 -1.7194 0.0732 0.5059 0.5089 0.6749 -0.0434 1.6019 0.2083 0.2602 0.0228 1.5923 0.373 0.3596 1.7701 -1.1363 0.3181 0.2904 0.0666 -0.0034 0.6333 -1.4677 0.8001 -0.029 0.6257 1.6902 -1.882 -2.1002 -1.5643 0.3913 1.8494 0.7827 -0.0102 0.5052 -1.0668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EED700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.0533 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 137420 1 11647689941097161891 16714656 1 17967819340228160950 20096714 4 17417812794628754384 21040471 1 18342745074263685776 24536 1 18057304266754966424 29004967 10 16009042716729754456 5943 1 16620912992029229175 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 125.35 2.09 1.31 1.15 1.16 0.78 0.38 -0.22 -0.33 -0.43 -0.05 -0.29 -0.3 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 211.275 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 2 1 -0.29 2 0.29 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 2 1 6 hydrophobe 3 2 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 1