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8988823 20 18040716982951580932 960060 61 10953746612226802938 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 491.66 19.4 2.01 1.29 28.22 0.24 -0.18 -4.66 -5.28 -1.93 0.37 -1.34 -0.24 -1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.151 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 3 49 30 55 40 33 15 18 8 29 52 58 31 56 51 20 36 59 22 6 41 14 43 35 24 48 10 9 27 45 12 54 7 11 23 17 50 28 38 25 53 1 5 57 46 2 47 21 19 32 39 13 37 44 34 42 26 4 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.2 10 0.27 11 0.3 12 0.54 13 0.09 14 -0.15 15 0.12 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.1 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 33 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.55 7 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 13 14 15 16 17 18 rings 6 19 20 22 23 24 25 rings 7 1 6 15 16 19 20 21 rings 25 1 0 1 0 0 0 0 1 4