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56 18341038723028862379 70251023 43 17768507423262003303 81228 2 17975992972499489985 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 572.2 7.25 4.19 1.7 1.32 3.96 -0.37 -2.25 1.97 -0.16 0.07 0.05 -0.03 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1246.595 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.45 10 0.05 11 0.29 12 0.58 13 0.28 16 0.66 17 -0.14 18 -0.14 2 -0.57 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 -0.15 29 -0.15 3 -0.68 4 -0.65 43 0.4 44 0.5 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.59 7 0.36 8 0.44 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 3 9 14 15 hydrophobe 6 17 20 22 24 26 28 rings 6 18 21 23 25 27 29 rings 7 1 6 7 8 9 10 12 rings 29 4 3 1 0 0 0 0 1 2