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0.0934 -1.0919 -0.0168 -0.0397 1.4927 0.1928 1.1315 -1.2963 -1.2629 1.0979 -0.2391 1.0338 -1.4156 -1.3607 0.9789 0.7627 -0.2124 -0.2779 0.3692 -0.446 -0.7918 0.4913 -0.3183 -1.9809 -1.8441 -0.2186 0.677 0.1138 -1.5989 -0.6792 -2.1699 -0.8431 1.1791 0.2873 2.1144 -2.2149 -2.1838 2.0861 -1.2336 -0.3303 1.5875 2.9437 1.9257 -2.3946 -2.3314 1.8618 0.8571 1.759 -0.289 -0.3714 -0.8119 -1.4293 0.8865 -0.5751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430C04400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.6648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334859441980003542 100830 39 18411416203349393636 10290309 65 17988362546915779478 10369192 42 16845575305121056517 10391435 84 8430308018994385342 10670039 82 18341890780116210728 10930396 42 18192689332189692577 11101153 10 18408325514296844284 11135926 11 14045740383935283932 11315181 36 16298389062950339198 11497681 19 17489300910558605479 11578080 2 17772758174164615513 12107698 1 18334011709497662448 12664476 115 17917427653782605472 12788726 201 18261663801782934603 13560911 43 18411131464060804256 14118638 360 18334854979529939266 14150022 121 18201727219635246361 14856354 85 18340488962788619526 15183329 4 17417820556768898546 15338160 23 18339646637823448001 17899979 19 18336824281969629341 18393751 57 18411427223497659355 19611394 137 18117568533317531027 20281389 69 18343298181212309266 20721686 146 14763524638800989387 20721686 56 18338233898609898048 21927370 108 18260843604863760377 22899556 10 17905619809512369521 22956985 138 17322409537108970283 24771293 8 18131079221400371523 249057 3 10303810990722946954 25019877 29 17704078408110984623 283562 15 18336825291555702427 4015057 19 12901842656872227263 4197921 191 18335421279837283340 44317340 157 12103553217920897618 484985 159 8286186258891306529 497634 4 17203615869512389427 6523845 18 17060331925275772118 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 617.15 22.26 3.43 1.5 62.35 4.53 0.33 -2.86 0.33 -4.94 -0.69 -1.55 -0.01 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1329.412 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 287 97 117 169 246 77 153 252 6 186 160 25 275 135 61 151 19 3 312 300 164 272 229 54 118 203 217 59 170 37 20 75 309 243 83 267 110 245 145 50 100 69 263 124 244 58 113 311 273 268 194 111 198 24 303 189 279 109 66 241 295 40 181 140 231 233 52 80 289 174 182 47 21 313 147 176 192 114 22 270 188 68 128 60 209 214 123 23 292 163 215 141 210 172 218 190 254 70 94 5 14 119 137 149 234 65 31 171 173 185 221 2 156 33 227 132 63 258 108 134 73 67 78 224 264 248 199 44 260 87 239 131 102 79 143 150 212 9 107 276 201 197 155 57 274 133 314 294 88 4 236 178 206 18 62 42 95 257 86 308 195 43 28 152 271 146 51 225 249 262 92 301 168 296 285 34 104 116 284 290 291 76 36 235 91 115 46 122 13 211 213 250 179 193 200 72 159 208 105 280 196 251 48 142 10 305 158 255 106 286 297 207 96 38 298 278 184 17 35 306 187 126 99 310 175 281 27 232 16 53 82 238 165 71 121 228 84 242 74 93 219 223 307 204 167 299 220 138 302 11 265 226 161 101 154 283 253 90 81 64 277 49 144 45 256 120 129 32 8 191 112 148 125 39 127 56 240 230 177 98 247 288 162 222 41 130 183 261 216 26 202 166 237 259 55 29 7 205 30 269 12 266 85 15 157 136 103 180 293 139 282 89 304 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 11 -0.14 12 -0.14 13 0.57 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.17 28 -0.15 29 -0.15 3 -0.8 30 0.16 31 -0.15 4 -0.62 40 0.36 43 0.15 44 0.15 45 0.15 46 0.15 49 0.37 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 7 0.27 9 0.35 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 5 5 6 7 8 10 rings 6 11 15 17 20 22 25 rings 6 12 16 18 21 23 26 rings 6 4 27 28 29 30 31 rings 31 2 0 2 0 0 0 0 1 4