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16056876914472375984 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 409.34 15.25 2.13 1.18 0.8 0.21 0.07 8.76 3.45 1.64 -0.01 -0.85 0.07 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 855.308 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 234.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 89 16 44 54 39 64 81 63 52 91 72 88 58 33 65 93 98 90 51 47 83 74 11 78 55 99 69 87 45 36 53 26 5 85 32 92 48 20 40 80 56 25 46 28 50 21 42 61 17 15 59 34 62 60 84 73 35 57 24 77 7 49 76 27 66 30 19 18 43 82 38 79 71 4 41 96 37 14 13 86 97 6 3 23 29 95 8 10 12 70 75 68 31 67 22 9 2 94 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.08 10 0.27 11 0.33 12 0.45 14 0.2 15 0.66 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.81 6 -0.57 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 acceptor 3 2 3 15 anion 5 1 6 14 16 17 rings 6 16 17 18 19 20 21 rings 6 4 5 7 8 9 10 rings 21 1 0 1 0 0 0 0 1 1