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44802255 64 10949469550755572578 4516262 110 18266452294796550125 5104073 3 18339942463118617625 563151 40 18120665888091238844 563151 74 18264219160857453145 59755656 520 18129105704453962109 6703917 75 17903089063857063892 9896288 288 17834122213899528450 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.61 13.67 6.99 1.92 14.97 0.07 0.23 5.43 -7.39 -17.5 -2.15 2.06 -0.26 -4.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1482.254 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 90 20 45 36 52 100 48 67 53 37 93 86 74 34 16 102 61 81 42 84 77 41 24 51 65 46 26 78 85 72 73 101 54 9 59 28 40 49 47 33 21 82 95 57 94 3 23 5 66 76 103 35 17 75 55 104 99 14 80 97 87 88 31 2 15 92 96 12 11 68 83 39 25 98 43 30 62 22 29 56 19 60 10 69 70 8 89 58 27 32 71 7 64 50 13 79 63 38 18 44 4 6 91 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.68 10 -0.41 11 0.16 12 0.22 13 0.22 14 -0.16 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.28 22 0.69 23 -0.15 24 0.26 25 0.06 26 -0.15 27 -0.15 28 0.08 3 -0.57 30 0.06 32 -0.04 33 0.11 34 0.28 35 0.18 36 0.18 4 -0.36 46 0.15 5 -0.02 52 0.15 53 0.15 54 0.37 57 0.4 6 -0.51 7 -0.66 8 0.05 9 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 8 cation 1 9 donor 4 6 11 12 13 rings 5 5 10 30 32 33 rings 5 8 14 16 18 19 rings 6 18 19 23 26 27 28 rings 6 7 11 14 15 16 17 rings 36 1 1 0 0 0 0 0 1 2