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18130793352382656230 9709674 26 18265617585372162759 9999458 23 18410009970505200228 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 454.08 10.98 3.4 0.78 5.32 2.72 -0.03 -1.96 -0.73 -1.74 0.57 0.26 0.05 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 988.02 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.19 10 -0.2 11 0.1 12 -0.05 13 0.09 14 -0.15 15 0.1 16 0.37 17 0.37 18 0.03 19 0.47 2 -0.57 20 0.27 21 0.27 22 -0.15 23 0.19 24 0.71 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.65 30 0.15 31 0.15 4 -0.57 40 0.15 41 0.36 42 0.5 5 -0.37 6 -0.84 7 -0.9 8 0.07 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 cation 1 7 donor 3 3 4 24 anion 6 11 13 14 15 22 23 rings 6 5 11 12 13 18 19 rings 6 6 7 16 17 20 21 rings 24 0 0 0 0 0 0 0 1 1