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244849 19 17968946438293931105 24771293 8 17986935519068299256 249057 3 18201432589041410303 3178227 256 18334304145225624715 3493558 16 16197639571204573066 350125 39 18409163282106418684 3633792 109 17988638567489141525 437815 12 18187650180368824440 469060 322 18271244911826711898 5171179 24 18340189861044898060 5265222 85 15430329039347168346 57527295 17 17751614625307247663 57527358 35 18266739276500842229 6009941 240 16732995219222365346 6086070 43 18200322137931315068 6371380 46 18261105262249287831 77296 10 18270960275617005655 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 725.11 13.86 3.2 2.39 6.16 2.81 1.61 -4.97 0.37 3.3 0.08 -3.24 -0.14 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1611.932 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 6 11 5 7 1 9 10 4 8 2 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.68 10 -0.8 12 0.4 13 0.27 14 0.28 15 0.28 16 0.28 17 0.12 18 0.45 19 0.49 2 -0.68 20 -0.12 21 -0.17 22 0.05 23 0.57 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.18 29 -0.15 3 -0.68 30 0.08 31 0.03 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 45 0.4 46 0.4 47 0.4 5 -0.57 54 0.15 55 0.15 56 0.37 57 0.37 58 0.45 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.53 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 1 donor 1 10 donor 1 17 anion 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 16 17 18 rings 6 11 12 14 15 19 20 rings 6 15 20 21 22 24 25 rings 6 24 25 29 30 32 33 rings 6 31 34 35 36 37 38 rings 38 7 5 2 1 1 0 0 1 70