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18200304537804455735 6327066 14 18190457157052864205 6698420 124 17771363989157393977 7226269 152 18201440229266386649 9831232 110 18199760168148972422 99344 41 18408882907137525882 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 566.03 22.99 3.43 0.97 44.15 0.66 0.04 4.06 1.96 -11.24 0.12 0.51 0.44 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1236.807 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 306.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 3 11 12 4 8 17 2 7 16 13 6 10 15 9 18 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.72 18 0.1 19 0.31 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.84 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.37 8 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 4 cation 4 3 5 6 16 cation 5 2 7 8 9 10 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 3 4 11 12 13 14 rings 6 5 6 15 16 17 19 rings 29 0 0 0 0 0 0 0 1 1