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PubChem ncbi.nlm.nih.gov 2019.06.18 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 1005 16845579703226500103 11456790 92 18342171142537799170 11534866 41 17967258594036952091 11607047 141 15553348920149716855 11828532 37 17894640283206634642 12422481 6 18339079405987404735 12717326 120 17241627180950186851 13617811 41 11239998949164001299 13782708 43 17822292452864393207 13811026 1 18410007719826292284 15406563 5 17131564838094819353 15840311 113 16702311130602968007 16994733 274 13901907821401699987 19315958 150 18201152257006353496 21781051 124 17749398073883887826 21792934 111 18342742893222165481 21792938 703 14635165525334147433 21792965 106 14117258156007327315 21814621 53 18412259567301902033 27425 322 13398043415687407822 3178227 256 18412827997137102922 397638 26 18341894104489534787 4093350 32 17131561569408884159 4169191 19 11311780596528246355 6201460 15 16956731352988238674 9831232 110 18113336384081118638 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 760.98 23.86 3.21 2.14 24.35 0.49 -0.68 -9.48 -13.91 -3.56 0.39 -0.84 -0.17 3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1653.121 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 6 67 105 120 40 52 129 90 12 147 36 110 96 203 191 82 209 118 20 43 57 81 196 59 208 171 168 55 72 182 162 174 109 181 166 124 41 132 176 192 86 153 141 68 104 198 200 113 76 204 157 114 49 4 175 63 148 10 130 91 79 53 158 84 111 74 25 112 23 71 34 205 45 169 46 183 188 152 173 78 33 85 13 83 193 54 115 42 139 142 116 135 88 202 178 165 60 126 154 123 160 1 206 194 61 143 44 195 75 16 149 161 106 170 39 99 133 69 145 134 17 119 14 94 7 66 101 190 186 38 27 207 138 70 92 179 199 137 98 56 164 100 140 150 102 125 163 47 32 30 9 189 95 128 187 62 108 37 184 97 103 185 77 26 121 24 93 19 21 73 177 127 8 48 159 172 197 65 151 136 28 89 144 180 31 51 167 15 18 107 35 122 201 5 146 131 22 156 29 3 117 2 87 58 11 64 80 155 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.36 12 0.27 13 0.27 14 0.27 15 -0.14 16 0.41 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.07 25 -0.15 26 0.48 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.48 31 0.31 32 0.41 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.28 39 0.28 4 -0.9 5 -0.62 52 0.36 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.4 67 0.4 7 -0.9 8 -0.56 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 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 cation 1 4 cation 1 4 donor 1 7 donor 1 8 acceptor 3 5 6 26 cation 3 6 7 32 cation 6 15 17 18 21 22 23 rings 6 19 24 25 27 28 29 rings 6 3 9 10 11 12 13 rings 6 31 33 34 35 36 37 rings 6 5 6 26 31 32 33 rings 39 0 0 0 0 0 0 0 1 13