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17894352155346635395 5104073 3 18129388262474146003 8863177 126 18188780573165464883 9841814 1 18271814535747919444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.53 16.91 3.58 1.24 26.27 3.29 0.05 -13.52 -2.8 -6.27 -1.91 -0.13 -0.2 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 16 6 15 10 4 5 9 14 11 13 3 7 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 0.05 10 -0.15 11 0.48 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.63 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.14 28 0.15 29 0.15 3 -0.15 30 0.15 31 0.06 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 5 0.4 6 -0.09 7 -0.3 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 acceptor 5 1 3 4 6 7 rings 6 18 20 21 22 23 24 rings 6 3 4 9 10 12 13 rings 6 8 14 15 16 17 19 rings 25 0 0 0 0 0 0 0 1 1