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-2.02 -1.1 0.07 -0.78 -0.24 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 913.929 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 46 39 21 47 8 28 35 49 26 53 51 58 19 43 12 23 57 13 50 40 22 52 44 15 24 30 54 32 34 11 45 36 2 29 41 48 37 56 16 38 6 55 14 33 31 18 17 7 20 42 10 25 5 9 59 3 4 27 60 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.43 10 0.14 11 -0.15 12 -0.15 15 0.63 16 0.09 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.63 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.5 5 0.42 6 -0.14 7 -0.14 8 -0.15 9 -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 7 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 6 16 17 18 19 20 21 rings 6 6 7 8 9 11 12 rings 22 1 0 1 0 0 0 0 1 1