7915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 3 6 6 4 5 8 9 10 11 12 13 14 7 15 16 17 1 1 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 16 17 -0.0154 1.4176 -1.1742 -1.1869 -2.4143 1.1815 2.1917 -1.1432 -2.1228 -0.3699 -1.0815 -3.3272 -2.3719 -2.4763 1.8563 2.3388 3.1463 -0.6934 1.016 0.1276 1.1305 -0.7534 -0.0345 -0.7928 0.6599 1.6989 1.8547 0.6236 -0.1592 -1.4759 -1.335 -0.8673 -1.7867 -0.2593 0.1409 0.7421 0.2501 -0.8934 0.245 0.1609 -0.6457 1.209 -0.9026 -0.8244 -1.8593 0.3486 1.0672 -0.6814 -1.6832 -0.2158 -0.6257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001EEB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.5231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 11963395171264680647 16714656 1 18114191821359878623 20096714 4 18131066069187092456 21040471 1 17608073287558433589 23552423 10 17459190672809594466 24536 1 17917135131100028281 29004967 10 17703230620273972190 5084963 1 18334581230428929298 5460574 1 8935002551118278626 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 3.12 1.15 0.86 0 0.19 -0.05 -0.75 -0.24 -0.23 -0.1 0.15 0.15 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 239.437 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 1 4 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 3 0.28 6 0.66 7 0.06 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 2 acceptor 3 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 1