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18190194549097429275 513532 50 18342454812480693962 53794403 172 18115878579629494948 57527358 35 16844742919559313792 57527452 28 17313369112345371944 59755656 215 18187640289549843053 6138700 20 18333729100776004442 6669772 16 18265330788477031982 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 726.25 15.17 3.99 1.97 23.29 0.56 -0.06 -0.56 3.32 -2.64 -0.17 -2.76 -0.8 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1575.508 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 65 14 45 129 43 90 40 123 119 130 109 57 60 42 94 53 127 102 41 39 100 47 50 98 10 106 114 128 122 38 75 110 22 124 79 3 107 83 25 80 115 112 68 29 120 64 72 118 48 37 70 116 86 58 97 96 59 88 111 113 105 18 66 56 103 67 81 95 131 77 26 76 11 12 125 61 93 44 54 89 82 69 7 121 30 85 63 87 24 16 78 28 46 32 92 99 21 31 108 74 6 55 126 20 71 62 84 2 73 52 91 117 17 104 51 101 27 19 36 15 9 33 23 4 13 34 49 8 5 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 10 0.37 13 0.37 14 0.28 15 0.41 16 -0.15 17 0.2 19 0.12 2 -0.34 20 0.57 21 0.16 22 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 0.19 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 1.16 4 -0.34 48 0.15 49 0.4 5 -0.68 50 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.84 8 -0.62 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 5 acceptor 1 5 donor 1 6 acceptor 3 17 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 28 29 31 32 34 rings 6 23 27 30 33 36 37 rings 6 8 15 16 18 19 21 rings 38 1 1 0 0 0 0 0 1 1