8058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 7 8 4 9 10 5 11 12 6 13 14 15 16 17 18 19 20 1 1 1 1 1 1 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 18 19 20 0.6558 -0.6558 1.8649 -1.865 3.1709 -3.1709 0.684 0.7045 -0.693 -0.6952 1.8337 1.8334 -1.8442 -1.8234 3.2485 4.0222 3.2483 -3.2373 -3.2592 -4.0221 0.3935 -0.3932 -0.5413 0.5414 0.2369 -0.2372 1.0388 1.0489 -1.0225 -1.0642 -1.2015 -1.1803 1.1983 1.1837 0.8856 -0.451 0.8607 -0.8791 -0.8681 0.4505 0.0001 0.0227 -0.0114 0.0001 -0.0001 -0.0115 -0.8865 0.8783 0.9203 -0.8441 0.8633 -0.9015 0.8775 -0.8874 -0.8784 -0.0096 0.8961 -0.8958 0.8788 -0.0263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F7A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.4594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.224 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16298385764304614469 12932764 1 15769766923204590733 14325111 11 18410575063219962403 14390081 3 18341891891990397064 16714656 1 18410292506074945605 29004967 10 16588030086792901056 5460574 1 9223230745315639296 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 5.27 0.78 0.62 0 0 0 0 -0.02 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 206.464 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 10 12 11 6 5 9 7 8 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 5 hydrophobe 1 6 hydrophobe 4 1 2 3 4 hydrophobe 6 0 0 0 0 0 0 0 1 1