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5911458 16 17168437033357061799 6677587 24 16986561343687757480 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 789.51 26.24 4.72 3.88 20.61 3.36 -1 16.57 8.87 9.06 0.14 -12.05 2.81 5.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1676.395 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 23 10 74 35 45 49 72 42 40 88 64 87 39 30 86 61 55 69 46 79 82 19 66 60 31 28 62 53 41 58 24 48 44 78 84 89 54 32 77 16 21 38 80 57 68 27 34 29 52 76 12 65 26 17 8 75 73 22 33 81 83 13 3 15 11 14 50 6 56 47 18 70 51 85 43 25 2 4 9 7 5 63 36 67 71 20 37 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.08 27 0.28 28 0.28 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.28 39 0.28 4 -0.36 40 0.28 41 0.28 5 -0.36 53 0.4 54 0.15 55 0.15 6 -0.81 64 0.15 65 0.15 66 0.15 7 -0.87 8 -0.84 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 3 36 37 38 hydrophobe 4 7 9 10 18 cation 6 1 8 23 24 27 28 rings 6 17 20 21 26 29 30 rings 6 22 25 31 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 41 0 0 0 0 0 0 0 1 4