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77 18343305876924324745 14765038 42 18201454583041308472 14790565 3 18341334375033805888 14840074 17 18059856143191373261 14856354 85 16271920554701631157 15183329 4 11312063127517831030 15575132 122 17988365862609218257 1577012 14 17418094304107459056 19304671 126 16739418390416922983 19319366 153 18411693262741677398 21033648 29 18040719126066584039 21033650 10 14692584199257249450 21236236 1 18341612684588126854 23198884 109 16271929311375218246 23528521 120 17968918831832055173 23559900 14 17025166120246651907 2838139 119 18411412878369726822 392239 28 18410866442581396051 469060 322 17313940947748163374 5104073 3 17824266995185153691 56638632 10 18342744052615968161 6036956 94 18409736148781494037 6608658 132 16845299306386131633 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 628.66 17.59 3.61 1.48 15.94 0.52 -0.31 -11.5 -0.67 2.32 0.03 -3.41 -0.15 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1362.272 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 27 34 78 29 48 16 59 43 69 31 47 63 65 37 28 82 13 62 39 70 56 49 68 14 32 58 9 25 45 77 12 42 54 19 41 51 57 55 44 11 73 38 10 81 71 67 72 76 36 17 61 60 20 23 46 5 21 80 50 15 4 35 22 6 52 7 74 66 24 79 53 2 33 64 3 18 8 75 40 30 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.84 10 0.37 11 0.14 12 -0.14 14 -0.14 15 0.17 16 -0.15 2 -0.62 20 -0.15 22 -0.15 24 0.14 25 0.14 26 0.47 27 -0.15 28 -0.15 29 0.16 3 -0.62 30 0.48 31 0.01 32 0.18 4 0.03 40 0.15 47 0.15 5 -0.57 51 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.27 7 0.51 8 -0.14 9 0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 21 hydrophobe 1 4 donor 1 5 acceptor 3 1 2 9 cation 3 11 17 18 hydrophobe 3 2 3 26 cation 3 4 6 31 cation 5 4 6 28 30 31 rings 6 12 14 16 19 20 22 rings 6 2 3 8 9 15 26 rings 6 5 23 27 28 29 30 rings 32 0 0 0 0 0 0 0 1 3