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32.15 1.41 0.97 40.5 0.02 0.05 -18.38 -4.65 -0.19 0.2 -0.71 0.12 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 966.981 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 282.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 74 61 105 95 18 55 51 107 81 83 88 41 91 93 73 52 59 56 71 31 99 72 101 30 69 75 32 67 104 25 102 60 109 100 38 36 96 45 94 58 22 6 47 62 53 15 57 63 90 84 11 39 24 8 86 87 103 50 20 89 4 14 23 44 66 106 40 68 85 78 76 77 27 48 82 43 5 16 28 9 33 46 70 97 42 35 13 65 108 10 37 49 54 29 19 21 17 80 98 92 7 26 12 34 3 79 64 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.43 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.2 19 0.66 2 -0.57 21 0.28 39 0.15 4 0.14 40 0.15 44 0.15 45 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 14 hydrophobe 1 2 acceptor 1 24 hydrophobe 6 10 12 13 15 16 17 rings 6 3 4 5 6 7 8 rings 24 0 0 0 0 0 0 0 1 1