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16271919471378627618 59682541 52 15502380019779116854 59755656 215 15647041647542339619 59755656 520 11167941364090268429 960060 61 12107785199225595752 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.32 17.92 1.76 1.48 2.35 0.07 -0.48 -11.15 -1.72 -0.83 -0.02 0.76 -0.07 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 880.767 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 21 4 22 26 38 36 34 3 46 7 20 32 40 11 12 43 16 33 18 31 14 9 15 6 37 19 27 1 39 24 45 23 17 5 42 35 13 8 28 29 10 41 30 25 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 0.2 11 -0.15 12 -0.15 13 0.57 14 -0.14 15 0.12 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.55 20 -0.15 23 0.15 24 0.15 3 0.14 33 0.15 34 0.15 35 0.37 36 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 5 -0.14 6 -0.15 7 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 donor 1 21 hydrophobe 3 3 8 9 hydrophobe 6 14 15 16 18 19 20 rings 6 4 5 6 7 11 12 rings 21 0 0 0 0 0 0 0 1 3