5971 1 2 3 4 5 6 7 8 9 10 11 16 7 6 6 6 6 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 3 6 4 7 8 5 9 10 11 2 1 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 3.1078 0.4998 -0.5009 -1.8623 -2.8478 1.6033 -0.3166 -0.4536 -2.0567 -3.8169 -2.7086 -0.3536 0.5723 -0.3459 0.2535 -0.2952 0.169 -0.5231 -1.3188 1.1867 0.1878 -1.227 -0.0843 -0.112 0.4332 0.2887 -0.4303 -0.0952 1.5013 -0.0755 0.8111 -0.4917 -0.967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000175300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.0297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 13542454358809601959 11062470 55 18131913758345097280 14390081 3 13118002218564496375 16714656 1 16081088181785137759 20651381 32 17023177193736863802 29004967 10 13902194798046822327 5460574 1 8142087554619617184 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 122.35 5 0.73 0.7 0.84 0.02 -0.01 0.77 0.54 0.03 0.01 -0.08 0.03 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 212.605 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 81.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 11 9 15 7 14 1 13 8 10 5 12 4 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.27 10 0.15 11 0.15 2 -0.55 3 0.38 4 -0.29 5 -0.3 6 0.57 9 0.15 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 3 1 1 acceptor 1 2 acceptor 1 5 hydrophobe 6 0 0 0 0 0 0 0 1 1