15575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 5 5 5 6 6 6 7 7 7 4 5 4 4 6 7 8 9 10 11 12 13 14 1 1 1 2 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 -0.0108 1.2373 2.1668 1.2463 -1.1189 -1.1163 -2.4044 -1.0582 -2.0345 -0.2815 -1.054 -3.2803 -2.3739 -2.5289 -0.7688 0.8248 -0.5349 -0.1116 0.0902 1.2212 -0.7209 0.4984 1.8133 1.9171 0.8256 -0.0986 -1.5366 -1.1856 -0.0072 0.8843 -0.6188 0.0842 0.244 -0.773 0.1865 1.2614 -0.6935 -0.654 -1.7934 0.3937 0.917 -0.7979 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CD700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.345 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 11095895860368778355 16714656 1 18260838098124674015 20096714 4 18343577421682529721 21040471 1 17754440271195244357 24536 1 17703774912636083417 29004967 10 17417816106206749406 5460574 1 8286204933060391130 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 121.47 2.87 1.1 0.81 0.12 0.31 0.05 -0.63 -0.17 -0.4 -0.13 0.19 0.12 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 218.686 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 2 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.27 2 -0.52 3 -0.52 4 1.03 5 0.28 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 2 acceptor 1 3 acceptor 3 5 6 7 hydrophobe 7 0 0 0 0 0 0 0 1 1