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1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 10 1 11 12 45 3 1 13 2 12 20 50 3 1 18 1 2 21 57 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 0.3333 -1.5092 7.7655 8.4916 -6.6761 -3.3545 2.6158 -2.9761 -6.2847 0.772 1.4529 -0.4313 -1.1741 3.2528 3.5857 4.3338 4.8768 -0.349 5.2559 -2.4373 -0.7946 5.7364 6.4699 6.9476 7.3129 -3.6398 -2.402 -1.6799 -0.3222 -4.8054 -3.5676 -4.7693 -2.0911 -0.7333 -1.6179 -6.0152 8.731 8.4715 -3.5607 -4.4277 -4.2182 -5.4534 -5.0529 -6.0621 1.4473 0.7374 1.7365 -1.1128 -0.1173 -0.5272 2.5164 3.6893 3.1732 3.8299 4.9132 3.8583 0.342 5.4597 6.7581 -3.6916 -1.4716 -2.0061 0.3675 -5.7353 -3.5268 -0.3647 -1.9295 -6.6952 -5.7892 -3.2413 9.3086 8.2364 9.4155 9.4841 8.1593 7.8018 -7.4799 -3.406 -5.6619 -4.9127 -6.7387 0.6038 1.7573 0.5382 -1.5324 6.255 -2.1177 0.483 -3.2259 -4.9463 1.7712 1.3234 2.6718 2.9811 0.0377 1.214 -1.0025 0.4586 0.9507 -0.5737 3.7735 -0.3275 0.8303 -1.243 0.1646 -0.8723 3.1106 5.1682 -1.1869 -0.6546 3.8416 5.8992 5.2357 -2.3686 -1.8364 -2.6933 6.0173 1.5503 -2.6802 -3.0768 -4.1894 -5.4619 -3.9705 -6.4923 -6.185 2.3477 0.7368 2.1985 2.1404 3.5945 3.5555 -0.4272 0.8884 1.3649 2.1917 -1.1924 -1.946 1.4926 1.6426 -2.0554 2.0255 5.6965 -0.8733 0.0025 3.3132 6.985 -2.0893 -3.6109 5.4747 6.9803 -4.0366 1.7324 2.4819 1.2236 -3.0903 -2.4069 -3.4446 6.7644 -5.7135 -2.9886 -7.5058 -6.9535 0.0028 -0.9799 -1.6013 0.1017 -0.5957 0.8336 1.7041 -1.1811 1.8358 0.703 1.9876 0.991 -0.3151 2.9496 0.8694 2.6386 0.6518 -1.2064 1.527 -0.0652 -1.8729 -0.3907 1.325 -0.5778 0.2778 0.1832 -0.0832 -1.2193 -3.1455 0.4132 0.1468 0.395 -1.8356 -3.762 -3.107 0.6412 -1.3229 -0.7446 0.0929 0.517 0.0254 1.4063 0.4439 1.3422 0.0617 2.5785 2.5867 1.6694 1.4927 -0.992 3.6166 3.4905 -0.1331 1.3052 3.5498 2.3412 -1.8661 -1.0591 1.9881 0.2142 -0.2739 -0.2383 -3.6686 0.6065 0.1287 -4.7518 -3.5997 1.3072 1.1125 -1.7333 -2.2332 -1.0298 -0.5336 -0.7896 -1.7575 -0.3381 -0.3959 -0.6485 1.8187 0.0857 1.7014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E778200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.264 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 18263097615989692193 10928967 22 18057298765493503022 11377469 6 18041834138331402902 11828422 8 16965187606137366836 11991303 11 18267296547732726700 12539765 74 17760085121318022801 131258 43 18119247509227121396 13835254 42 18193269917347883513 15444296 121 18410292493312058021 15444296 8 18338806718498047931 19301679 30 18267024045153115558 22440779 20 18339637953140483073 25269216 80 18339658827910578654 4058900 60 17697035838377159376 4408954 64 18188780586350995651 44280117 145 18408609180334265864 44426695 248 18057066673796587243 4461854 278 18339372860314317017 504843 32 18265609893001599677 513202 73 18272367624287942406 57816373 69 17761205918703490943 6679774 75 17763726712012521707 6697151 62 17762309790139401375 9896288 288 18411700967738933183 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 855.34 21.62 11.05 2.69 45.84 2.04 -1.49 -8.95 3.34 -40.62 2.81 0.93 -2.42 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1859.734 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 256 158 191 230 235 81 20 301 326 179 17 130 118 311 245 279 203 254 125 356 83 9 354 282 353 108 115 225 183 58 260 95 281 169 345 308 300 213 139 227 50 304 296 195 339 309 61 84 368 71 111 174 358 215 70 315 263 73 166 149 69 266 172 180 371 234 314 54 129 226 152 163 258 321 88 192 196 342 289 14 265 252 255 310 32 26 343 352 316 201 190 320 60 338 49 262 322 329 194 303 220 123 280 325 359 332 181 136 171 334 247 286 62 184 346 109 27 238 244 159 186 209 96 362 85 241 168 25 102 117 210 271 79 199 178 243 140 53 250 312 34 224 170 208 361 251 318 198 336 65 341 219 189 229 164 294 151 212 156 145 157 45 80 232 13 276 113 340 154 221 218 52 298 147 299 91 42 290 233 6 369 327 56 94 333 372 324 104 143 264 350 138 222 206 331 253 43 268 176 237 33 28 344 228 273 283 240 146 126 87 323 297 155 106 223 274 277 367 182 291 360 74 119 261 242 7 351 239 121 307 100 231 153 47 128 98 78 41 305 365 161 207 75 288 204 248 355 86 366 8 97 22 137 162 5 200 110 57 275 295 105 64 4 160 141 267 165 363 30 39 148 249 131 19 23 193 272 36 292 211 216 293 92 337 278 144 335 72 187 330 364 257 319 29 259 77 46 66 134 202 236 217 142 103 15 173 270 150 21 328 205 313 55 122 67 302 246 82 347 116 107 167 348 357 135 10 175 51 287 31 114 99 317 63 44 93 370 48 16 35 120 306 177 349 89 76 185 188 127 38 90 133 269 101 11 285 2 3 59 40 112 12 132 18 284 68 197 24 37 214 124 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 59 1 -0.56 10 0.28 11 0.27 13 0.42 14 0.27 15 0.41 16 0.14 17 -0.14 18 0.7 19 -0.14 2 -0.56 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 0.12 34 -0.15 35 -0.15 36 0.42 37 0.28 38 0.28 39 0.54 4 -0.36 40 0.09 41 -0.15 42 0.16 43 -0.15 44 0.16 5 -0.68 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 70 0.37 77 0.4 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 1 2 10 12 13 18 rings 6 17 19 22 23 24 25 rings 6 20 26 27 30 31 32 rings 6 21 28 29 33 34 35 rings 6 7 14 15 16 17 19 rings 6 9 40 41 42 43 44 rings 44 3 0 3 0 0 0 0 1 2