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18187923920278773482 6058803 2 18044110156938870557 6371380 46 18054799377609756094 6695519 79 17840339673840954707 79837 15 18339653256832002171 9658208 31 18198921235321111382 9896288 288 18340485664264733442 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 651.32 13.29 6.91 1.82 16.38 7.16 0.16 -5.66 -9.47 -15.6 -1.39 1.63 -0.67 -3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1417.885 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.3 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 38 46 47 50 15 10 26 28 54 16 34 35 27 53 31 39 32 6 12 14 51 19 29 42 52 49 37 45 17 30 13 44 18 41 2 4 7 40 24 48 22 20 36 9 21 33 5 3 23 8 43 11 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.16 11 0.21 12 0.21 13 -0.19 14 0.37 15 0.3 16 -0.16 17 -0.2 18 -0.2 19 -0.33 2 -0.57 20 0.48 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.06 3 -0.36 30 -0.04 31 0.11 32 0.28 33 0.18 34 0.18 39 0.1 4 -0.02 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 6 -0.66 7 0.03 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 4 5 10 11 12 rings 5 4 9 29 30 31 rings 5 7 16 19 21 22 rings 6 21 22 25 26 27 28 rings 6 6 10 15 16 19 20 rings 34 1 1 0 0 0 0 0 1 2