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-0.4474 0.4486 1.3389 -0.9698 0.5095 0.4637 0.3283 1.7599 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002123000000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.2614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060138743153876167 10165383 225 17846778512348406726 10299344 5 18259985981219240882 10625338 86 16343703214133110904 106641 1 18408886248083381800 10670039 82 10303821960713187659 10674148 151 15213017146708798765 11135609 127 9367049062134116874 12013929 2 18411136892265975908 12013929 94 18336269058346030994 12596602 18 18410855468739286992 12643181 29 16081092597317395987 12741549 16 17749389265608156101 13540713 4 18051976918059186444 13540713 5 18050849119723967020 13673619 4 16008746918000059220 13811026 1 18408602548055233597 14118638 360 15338849615997227826 14150022 121 18201442428690932737 14251764 18 18335423477873991421 14394314 77 18260267413156965113 14849402 71 18268993257346524160 15131766 46 17770770523467447240 15247644 1 15936130767791961307 15301273 46 18411419496840262438 15461852 350 17418086642571488949 1577012 14 17632568371322292846 15840311 113 18411983598905715996 15849732 13 18410855477376655004 18335252 98 17894629232819965546 18603816 31 15647340788368269123 19841028 212 16588295043573416378 20105231 36 18335985282205891910 21130935 74 18408605846464140098 21150785 3 9007059067303901844 21267235 1 18334856105217331892 21792934 111 18334571347809999564 22224240 67 18413388743851773615 23559900 14 14129638712416679479 23576562 1 11023239036788745275 24771293 8 18201725037770325213 249057 3 13479139016147020098 2838139 119 14980236249266268656 3383291 50 17385733529825020843 4325135 7 11314026868897999426 5219985 9 16805602577247462668 5283156 175 11458422427880070698 54039377 194 11530488831375886257 6691757 9 16702302395410057079 9953998 17 18410295818222867499 9962374 69 15936415592859147998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.01 29.75 2.16 1.15 1.87 0.09 0.15 1.97 -11.54 -0.16 0.04 -0.61 -0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1409.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 5 325 251 275 258 118 253 288 102 57 152 259 254 150 299 232 265 276 314 149 19 282 243 191 171 271 170 328 203 260 221 241 212 157 100 40 190 285 201 313 77 81 296 69 286 227 223 111 315 202 73 234 244 312 126 220 311 247 229 196 119 249 103 124 263 240 309 172 195 192 323 295 198 17 268 269 123 298 140 208 250 6 305 158 215 297 101 155 78 18 272 96 183 280 256 91 159 217 109 35 326 144 160 291 146 95 230 114 284 127 99 303 270 209 108 222 174 56 110 66 175 76 122 104 169 218 65 186 199 178 257 179 301 245 147 322 318 23 59 93 300 228 88 72 252 121 273 187 293 266 131 138 189 87 197 48 164 304 204 74 156 98 205 129 289 27 214 321 213 75 200 264 7 182 319 168 219 184 11 177 67 68 277 51 236 324 90 161 176 163 142 25 151 137 267 83 279 9 308 173 128 89 188 26 15 261 64 246 207 317 143 53 113 139 194 181 80 216 274 262 135 320 239 306 49 24 148 166 46 14 316 43 226 154 132 233 10 141 327 28 180 248 37 12 133 278 125 281 193 287 237 116 145 224 134 283 235 62 307 3 22 36 105 225 238 92 32 31 34 130 292 310 86 42 44 107 13 115 112 210 136 60 8 162 2 242 39 165 85 45 82 20 4 294 54 94 302 211 63 21 97 84 206 117 47 70 255 106 167 231 52 153 29 61 71 16 1 79 290 50 55 120 30 58 185 33 41 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.23 10 -0.57 11 0.09 12 -0.14 13 0.08 14 -0.15 15 0.08 16 0.09 17 -0.15 18 -0.14 19 -0.14 2 -0.23 20 0.08 21 0.09 22 0.63 23 -0.15 24 0.14 25 0.08 26 -0.15 27 0.08 28 0.63 29 -0.15 3 -0.53 30 0.14 31 0.08 32 -0.15 33 0.14 34 0.63 35 0.15 36 0.15 37 0.15 4 -0.53 41 0.15 42 0.15 46 0.15 5 -0.53 50 0.45 51 0.45 52 0.45 53 0.45 54 0.5 6 -0.57 7 -0.53 8 -0.57 9 -0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 9 10 34 anion 6 11 12 13 14 15 17 rings 6 16 19 27 29 31 32 rings 6 18 20 21 23 25 26 rings 34 0 0 0 0 0 0 0 1 994