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10006869 2 18342735243031103205 10074138 170 18050551967995377746 10190108 129 18192730040275170040 10577160 183 11383828239638541974 1100329 8 18266448807235184380 11387372 6 17615119989284282122 11421498 54 18117292547340354636 11456790 92 18334303063896154011 12422481 6 17846508018859656702 12788726 201 18336560355896915414 13140716 1 18411976944813951108 13540713 5 18115039515609345380 13692114 37 18051136891735312377 14363568 33 17763466510298906829 14400156 188 17830188148220975562 14790565 3 17115233019132076261 14849402 71 17476654538411669137 14910700 183 17185594611766017128 15081414 286 17767409345752572005 15324884 4 17487348032089433038 15347590 135 18192988443220343080 15444296 121 18193562156145120334 15475509 8 17267544945669435092 15475509 84 18410015424754898275 19319366 153 17757277346587114310 20739085 24 17839196438718695181 21033648 29 16844748464320537683 21049683 118 16975855123736560113 25019877 29 10925718785625158037 4408954 64 17827399606919037115 4408954 87 15744194885720849354 474 4 17262729179977278247 504843 32 17975413520870423420 6086070 43 18267292313786523055 6679774 75 17036709750802835379 6697151 62 18122599877647697623 79837 15 17980200781976699073 86090 222 17026284620172855579 9896288 288 18267579109695190634 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 656.3 11.8 8.19 1.74 12.08 12.7 -0.1 -18.06 6.42 -8.6 4.33 -1.04 -1.16 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1405.151 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 14 17 27 13 25 16 11 10 29 23 26 9 22 5 20 28 18 19 12 21 6 15 8 3 24 2 4 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.57 18 0.06 19 -0.15 2 -0.68 20 0.28 23 0.69 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 43 0.27 5 -0.51 50 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 5 9 10 11 rings 5 7 13 14 16 19 rings 6 16 19 24 28 29 30 rings 6 18 21 22 25 26 27 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 2