15380 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 3 4 3 5 6 7 8 9 10 11 12 13 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 -1.493 1.493 0 -2.7322 2.7322 0.0001 0 -2.6289 -2.6276 -3.7307 3.7308 2.6275 2.6288 -0.7334 -0.7336 0.2998 0.5835 0.5836 0.9278 0.9306 1.2038 1.2044 0.1386 0.1388 1.2045 1.2039 0.0002 0.0001 -0.0015 0.0006 0.0006 -0.8966 0.8918 -0.8935 0.894 0.0014 0.0014 0.8941 -0.8935 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003C1400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.2689 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 12932741 1 15769764805780692394 139733 1 9295289443160285731 14390081 3 18343017808902990081 16714656 1 18409448068354902749 20096714 4 18410293622571380594 29004967 10 15647053746190749634 5460574 1 9295289439023502531 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 110.6 4.41 1.03 0.65 0 0.1 0 -1.07 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 159.854 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.46 2 -0.46 3 0.46 4 0.23 5 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 hydrophobe 1 5 hydrophobe 5 0 0 0 0 0 0 0 1 1