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11719270 70 17917712370631631670 12082328 90 18334013925974898903 12643181 29 18343021104018527895 12728208 25 17489873708892991530 13811026 1 18202568371504152247 13885169 127 18409730638627862853 14118638 360 15697730207382600860 14251764 18 18202003222501504012 14394314 77 18408887321545890832 14856354 85 11025811911594926577 15183329 4 18113616776715183537 15347591 1 18192998334250508549 15461852 350 16988838402357052565 18603816 31 17703496771545629253 19841028 212 18335137537065710402 21781055 127 17774161172877226507 23559900 14 18271518810745324345 249057 25 18340222833377213824 3633792 109 18333734594076313808 4073 2 18114187483437856170 4098825 35 18334574637971037444 4339292 15 16988268881847077583 437795 163 18340207500797127990 44389302 135 18337944595000272106 44802255 64 17604134958353923175 4625314 4 18341614789881010222 58083652 198 16343419596146944449 6009941 240 18408887343426792207 6126387 218 18410009935939960624 6691757 9 15410897400788580519 67123 10 18412545409526869060 99344 41 18410575076443007166 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.5 31.68 3.01 1 20.15 2.47 -0.04 0.68 2.08 -0.78 -0.22 -0.43 0.26 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1362.503 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.7 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 26 35 68 54 64 10 53 98 97 58 86 33 49 101 78 84 41 92 48 72 88 71 55 76 57 79 89 63 103 30 37 9 74 85 47 107 81 16 69 8 18 66 90 38 102 46 60 43 108 83 94 105 80 6 70 14 93 42 62 25 21 50 99 52 91 36 44 51 40 100 5 23 77 11 73 32 106 65 56 75 29 82 61 20 39 45 96 95 67 7 12 3 104 13 24 28 87 34 2 59 4 19 22 31 27 15 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.3 15 0.72 16 0.69 17 0.41 18 0.31 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 29 -0.14 3 -0.87 30 -0.15 31 -0.15 32 0.14 33 0.28 4 -0.73 44 0.4 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 8 -0.84 9 0.37 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 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 4 3 6 7 15 cation 6 18 19 21 22 25 26 rings 6 20 23 24 29 30 31 rings 6 6 7 15 17 18 19 rings 6 9 10 11 12 13 14 rings 33 0 0 0 0 0 0 0 1 12