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49 18407762530209959748 3004659 81 18040431097159514904 32948 21 18113892775687985713 3298306 158 18409158914035384331 3472631 163 12613044898344630290 34797466 226 18041847323385460309 4259306 186 18343589525470114462 44062 13 18335982086011654395 465052 167 17846501477639854196 5104073 3 13038333891883051751 5207 123 18413110537292148300 5374978 207 12607409922326142601 543368 44 14923947877101343623 59682541 35 9871458847079781181 59755656 520 17983300322472861329 633830 44 15647046088327631265 7808743 9 10809927227354854230 960060 61 18334575784679520852 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 420.19 16.13 2.06 1.53 1.59 0.75 0 7.8 -7.87 -1.61 -0.13 -0.13 0 2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 867.034 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 244.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 31 20 15 38 32 14 6 28 33 22 3 39 18 45 8 5 34 36 27 46 25 4 42 49 11 1 35 16 44 43 7 17 23 37 9 47 12 48 26 21 41 30 13 24 40 19 29 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.33 10 0.54 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.23 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.84 30 0.15 37 0.15 38 0.15 4 -0.73 5 0.44 6 0.1 7 0.09 8 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 21 hydrophobe 1 3 cation 1 4 donor 6 6 7 9 11 12 15 rings 6 8 13 14 18 19 20 rings 21 0 0 0 0 0 0 0 1 2