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2.5964 1.2896 1.098 -1.3246 5.1251 2.4481 2.6956 -1.0556 -2.2346 2.5489 -5.189 -0.0426 0.5691 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AFE6E900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.4458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 142.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11434127 23 17841679041374306576 12156800 1 17898819441215006668 13165054 342 17839455584292361096 18738133 556 17974268942915318125 20600515 1 17487909899404918800 20764821 26 18410854378055067513 22121540 332 17556277790820195640 3493558 16 14788795061727608000 35225 105 16259777757931203132 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 874.75 7.95 7.17 4.83 3.73 2.96 2.69 0.87 -5.87 2.53 0.9 -4.73 -0.78 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1778.67 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 508.3 Conformer RMSD 7 2009.12.11 2 Diverse Conformer ID List 6 2012.02.08 1 128 117 171 68 108 148 7 144 30 89 164 101 94 25 129 2 165 139 42 32 167 149 85 119 136 50 63 127 13 82 58 104 135 14 110 122 71 150 155 100 90 48 9 87 141 8 152 133 78 168 157 169 96 99 140 76 29 91 45 126 66 28 145 134 163 4 143 72 109 70 98 38 105 35 153 137 47 111 121 160 132 125 27 46 107 51 37 113 79 60 146 81 138 97 92 57 123 36 112 62 6 158 33 116 5 39 88 80 15 86 56 142 53 40 124 20 67 22 54 11 106 162 64 83 115 61 77 41 131 73 49 161 75 26 166 156 114 52 16 102 69 120 19 118 95 147 43 159 65 151 3 93 84 23 17 74 21 34 24 103 170 59 130 55 10 31 44 18 154 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 62 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.54 14 -0.54 15 -0.57 16 -0.57 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.77 24 -0.77 25 -0.7 26 -0.7 27 -0.47 28 -0.47 29 -0.49 3 1.24 30 -0.49 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.58 38 0.58 39 0.28 4 1.24 40 0.28 41 0.69 42 0.69 43 -0.04 44 -0.04 45 -0.14 46 -0.14 47 0.62 48 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 74 0.5 75 0.5 76 0.5 77 0.5 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 16 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 28 1 10 acceptor 1 10 donor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 29 donor 1 30 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 31 33 35 37 rings 5 6 32 34 36 38 rings 6 27 29 41 43 45 47 rings 6 28 30 42 44 46 48 rings 49 8 8 0 0 0 0 0 1 6