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5939293 188 18412832377850783783 81228 2 17542234462546500911 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 533.66 8.72 4.99 1.94 11.74 3.03 0.51 -0.09 -4.74 -4.13 -0.48 -0.64 0.07 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1057.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 323.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 8 18 20 29 30 9 17 28 31 22 25 15 27 16 19 33 26 21 13 14 10 11 24 4 7 2 32 5 3 12 23 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.54 10 0.42 11 0.28 12 0.3 13 -0.08 14 -0.08 15 0.14 19 -0.12 2 -0.58 20 -0.29 21 0.71 22 0.78 23 0.28 27 0.28 3 -0.68 4 -0.43 48 0.15 49 0.37 5 -0.43 50 0.4 6 -0.57 7 -0.57 8 -0.73 9 -0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 23 24 25 26 hydrophobe 4 9 16 17 18 hydrophobe 6 10 11 12 15 19 20 rings 27 3 3 0 0 0 0 0 1 2