71893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 4 9 10 5 6 11 7 12 13 8 14 15 9 16 17 10 18 19 2 2 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 1.6176 -1.6178 0 0 1.3043 -1.3043 2.2293 -2.2292 1.2892 -1.2892 0 1.1949 1.6871 -1.687 -1.1951 3.0105 2.6747 -2.6737 -3.011 1.8971 1.8968 0.1987 -1.2236 -1.6504 -1.6503 -0.4618 -0.4618 0.7277 0.7277 -1.4168 -1.7662 -2.592 -2.5922 -1.7656 -0.3608 -0.5382 -0.5381 -0.3609 -0.0999 -0.1008 0.1995 0.3867 -0.2519 -0.2519 0.0432 0.0439 0.0157 0.0156 1.467 -1.3374 0.1517 0.1513 -1.3375 -0.7139 1.04 1.041 -0.7125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000118D500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.9979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18267304411722282887 16945 1 18410855464423434422 18185500 45 18121779426427867826 193761 8 18410855464423155091 19973954 147 18410294713498244588 21040471 1 18266739069535420058 23552423 10 18335138743012029518 241688 4 17978793406850234426 2748010 2 18051412868356980487 5084963 1 18273496771005171546 66348 1 17762619486411802872 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 189.08 2.81 2.05 0.62 0 0.36 0.01 0.16 -0.08 0 -0.14 0 -0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 400.148 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 10 0.57 2 -0.57 3 -0.42 4 0.3 7 0.06 8 0.06 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 5 3 4 5 7 9 rings 5 3 4 6 8 10 rings 10 0 0 0 0 0 0 0 1 3