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69 13984672489472255898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.45 35.11 2.47 0.83 25.22 0.43 -0.04 18.82 7.25 -1.26 -0.02 0.32 -0.05 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 20 19 16 15 28 22 10 30 32 14 12 3 21 2 25 31 17 6 18 13 24 9 5 29 27 7 11 8 4 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.43 11 0.05 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.03 22 0.38 23 -0.18 24 0.18 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.18 40 0.15 41 0.15 5 -0.28 6 -0.57 7 -0.63 8 0.23 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 7 acceptor 5 5 6 8 9 10 rings 6 11 16 17 18 19 20 rings 6 21 24 25 27 28 29 rings 6 8 9 12 13 14 15 rings 29 0 0 0 1 1 0 0 1 1