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16620691934295318846 9777508 108 18052820544299454648 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 559.26 11.14 6.67 1.06 14.84 12.24 -0.21 -8.21 -1.53 -4.02 0.84 0.89 0.51 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1185.581 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 10 4 20 9 12 3 7 13 18 16 5 14 6 8 17 11 19 1 15 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.2 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.44 27 -0.29 28 -0.3 3 -0.81 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 53 0.15 54 0.15 55 0.15 6 0.27 7 0.27 8 0.27 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 5 donor 5 3 7 8 10 11 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings 28 1 1 0 0 0 0 0 1 2