68424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 14 15 4 5 6 7 8 9 10 11 12 13 2 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 -1.0753 -1.6698 0.6857 1.2872 1.5291 -0.7568 0.6909 2.3159 0.7043 1.2945 1.0905 1.5958 2.5464 -1.3924 -2.6635 1.0509 -0.7785 -0.2249 -1.1935 1.0446 0.1014 -0.7037 -1.4545 -2.1197 -0.7587 1.7502 1.5531 0.8136 -1.5642 -0.6698 0.7156 -0.537 -0.369 0.6472 -0.4606 0.0038 -1.3564 0.3785 0.6951 1.6528 -1.1745 0.5077 -0.7933 -1.1165 -0.3634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010B4800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.8621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 13023407496927132710 139733 1 11526787891604550978 20096714 4 18268167403922830724 21015797 1 8862951554060264708 21040471 1 17557434184313915409 24536 1 17917428666318545333 29004967 10 17603868944098486409 5943 1 14107026285134085486 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 112.63 2.03 1.29 0.83 0.21 0.05 0.04 0.03 -0.13 -0.43 0.14 0.07 -0.01 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 202.238 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 73.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 14 0.37 15 0.37 2 -0.8 3 0.06 6 0.57 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 3 1 1 acceptor 1 2 donor 3 3 4 5 hydrophobe 6 0 0 0 0 0 0 0 1 2