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17988917885970575785 397638 26 15646775591957177337 44880568 143 15410629042515475937 45377200 153 13254496705583483981 5104073 3 17677618729887923682 54039377 194 10881397621663845378 5470011 282 13398632740602119713 5776283 40 17275092947872154635 5937810 71 16486982752735550521 6289498 60 18114750322434978837 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 658.08 33.58 2.98 2.05 41.86 0.05 0.09 24.06 -4.67 -1.04 0.93 -2.96 0.82 -2.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1402.302 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 364.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 16 63 5 103 14 21 59 97 70 69 61 105 67 74 80 15 68 12 53 41 39 94 89 62 73 44 3 93 57 98 65 19 85 83 99 82 22 84 40 32 106 88 86 52 43 42 104 38 75 48 110 81 71 47 72 26 9 13 33 64 36 7 77 60 101 27 51 17 45 102 100 49 50 30 54 34 25 79 96 55 109 29 108 23 78 4 46 56 11 6 95 87 91 37 76 31 2 66 10 28 107 92 35 8 18 58 20 90 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.37 15 0.3 16 0.72 17 0.69 18 0.41 19 0.31 2 -0.36 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.37 28 0.37 29 -0.15 3 -0.87 30 -0.15 31 0.14 32 -0.15 33 0.08 34 0.28 4 -0.73 47 0.4 48 0.37 49 0.37 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 60 0.15 61 0.15 65 0.15 7 -0.55 8 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 19 20 22 23 25 26 rings 6 21 24 29 30 32 33 rings 6 5 6 16 18 19 20 rings 6 9 10 11 12 13 14 rings 34 0 0 0 0 0 0 0 1 12