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-2.2673 1.895 -2.2521 1.8913 -0.1783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E98D900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.1176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.658 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15864072083206918006 10454371 7 17989210313398889753 10554248 39 17703515376922442574 10693767 8 12319191581627784780 10835480 77 18334575767684495274 10906281 52 18187939377844829022 11456790 92 18187358862229541832 11476731 118 18271806869374741192 11991303 11 15913034465241271797 12166972 35 10303813198642527278 125118 31 18408604773507747120 12717326 69 12757154563076915192 12895837 130 18343586235857325687 1361 4 9582932671644959208 13627175 4 11815897855531218645 13668630 136 12751228204119262237 13690498 29 17488451057412407295 13782708 43 10087642576711988450 14251757 52 18411979161586781328 14930077 153 17988639718456312013 15082195 135 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44555599 121 18410294692398233928 44880568 143 18130794408574994485 4516262 110 18263356994477477405 504579 68 15841555166969151467 5104073 3 15575575689602450978 563151 248 12251907018193315768 5718773 13 9655576296937990376 5937810 71 17918281947862139057 6328613 192 18411138039022497249 636783 248 16732703888213978372 9831232 110 9367082055724342104 9980921 221 16917076521007024265 999808 66 10953455241017883289 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 580.73 26.54 2.95 1.66 14.57 2.29 -0.11 22.66 -4.27 -0.37 0.44 -1 0.01 -1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1257.729 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 228 257 162 244 215 89 259 274 48 263 77 247 153 109 252 130 43 107 200 103 256 187 179 146 82 242 88 20 148 264 185 45 192 261 239 249 268 220 183 22 142 141 6 265 227 241 145 238 92 258 188 139 248 191 124 72 177 86 113 168 133 233 163 150 159 272 189 246 125 62 226 93 29 76 230 231 213 221 121 27 83 201 207 205 56 128 160 206 269 170 218 96 105 87 2 165 194 5 211 167 237 223 144 203 229 190 182 260 234 224 250 137 115 38 75 156 254 208 10 151 32 195 262 67 100 243 270 49 4 44 108 122 217 155 219 13 209 172 181 193 104 54 255 240 84 40 236 131 251 154 174 166 173 52 180 136 147 31 25 69 73 9 102 225 210 24 12 39 81 273 71 132 143 216 157 178 198 64 135 42 66 46 176 253 197 245 120 61 202 140 123 90 57 35 51 161 175 127 114 50 63 271 199 28 99 111 58 19 74 235 18 117 266 14 7 196 171 36 80 267 116 106 59 55 164 41 158 78 26 119 110 118 91 97 169 212 79 47 184 60 85 17 222 70 112 8 126 23 94 16 33 53 101 98 186 37 15 232 95 68 11 138 34 149 204 152 21 3 129 214 65 30 134 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.08 10 0.45 11 -0.18 12 0.72 14 -0.11 15 0.04 16 -0.15 17 -0.14 18 -0.15 19 0.16 2 -0.81 20 0.16 21 0.29 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 7 0.27 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 cation 1 5 acceptor 4 3 4 5 12 cation 5 1 11 13 14 15 rings 6 13 15 16 18 22 23 rings 6 2 3 6 7 8 9 rings 6 24 25 26 27 28 29 rings 6 4 5 12 17 19 20 rings 29 0 0 0 0 0 0 0 1 1