11958618 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 17 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 13 13 13 13 14 14 14 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 26 26 25 9 12 16 18 15 12 15 31 10 12 11 16 16 19 36 10 11 17 18 14 15 27 28 20 29 30 32 33 34 35 21 22 26 37 23 38 24 39 25 40 25 41 42 43 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 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 -6.6857 1.8908 -2.7222 4.7499 4.0987 2.0352 -2.0438 -4.3652 0.4385 0.7115 -0.8866 2.7208 6.4066 7.435 4.9928 -3.0724 -0.2677 -1.0542 -4.9211 8.8165 -6.1464 -4.2357 -6.6931 -4.7822 -6.011 9.5912 6.4043 6.6642 7.1546 7.4325 4.4492 -0.9028 -0.9001 0.241 -0.3163 -5.0615 9.2101 -6.6864 -3.3015 -7.6514 -4.2442 9.2505 10.5865 -3.9323 1.9263 3.5896 -1.5762 0.535 -0.4491 1.0973 1.5151 1.1984 -0.0569 1.8392 0.5172 -0.0884 -1.1761 -0.4884 1.9151 -1.0066 3.2066 0.2095 -0.7463 -0.0197 -0.8288 -1.303 -2.1122 -2.3493 -1.4158 0.1345 0.8355 -2.1063 -1.396 1.3884 -1.4238 -0.5222 -1.8425 3.9883 2.238 0.1564 0.7874 -0.6816 -1.4731 -2.916 -2.3263 -1.0564 -0.1871 -0.3871 0.0575 0.6735 -0.1378 0.6226 -0.0455 -0.2083 0.1626 0.6646 0.096 0.0925 -0.2417 0.0643 0.1621 -0.0776 1.2348 0.1692 -0.2042 -0.3298 -0.8203 0.4171 -0.8151 0.4223 -0.1939 -1.1905 -1.3163 0.2916 -0.4455 1.1389 -0.5653 0.4474 1.9853 1.7268 0.285 -0.3737 0.1302 -1.3081 0.9458 -1.2992 0.9185 -1.6709 -1.4278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6795A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.3482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11024110958146913847 10411042 1 18339080510079069689 11135609 99 18341048618037595942 11497681 19 18335421296621754420 12082328 90 18271524196486211204 12124843 1 17896589773674532855 12645989 146 18268148841539057279 1361 4 18339642218708386358 13631057 29 18411134714807533089 13673619 4 17989204862768613816 13690498 29 18113890590467101447 13782708 43 17988921158951549086 14068700 675 18335421278788107996 14178184 131 17988638661615322319 14429380 56 16660652873812039150 14671636 106 18412545440445935726 14931854 50 17895460532377844939 15021287 119 14333120875714990162 15183329 4 18113334211001753386 15461852 350 18410864235832959876 16087824 20 18336825266356513925 18681886 176 18335413582549221720 19427546 20 18262234405157834093 20028762 73 18411416228492053986 20775438 99 17259038123844141043 21054139 6 18186801361908727298 21133410 32 15792593992211155633 21150785 3 17822013091043208228 21267235 1 18408324406500632745 21307412 95 18336532920653196391 21315763 28 18410293580819258284 21344244 246 18115874181847150132 21362267 313 9151175330656885974 23424782 7 18343299284908323016 23523787 8 15502923251690443107 23523788 1 17346055449455157959 23559900 14 18194107737726128385 23569943 247 17835809591578150754 3004659 81 18040989679141940401 335352 9 18336819824468659773 354706 132 16950275222895016255 437795 160 18410562978379516802 44802255 64 13767931225608220969 484989 97 18336266842142490682 5047190 19 17313962929316990507 54039377 194 18261118504282548395 54583773 228 18335708299764687452 58083652 198 14764331718278345274 636775 8 18413114957309563310 7970288 3 18339356487524359527 9896288 288 17987521411882915137 999808 66 17988924465812636358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.84 24.63 3.7 0.86 45.79 0.67 -0.01 -24.5 -7.43 -7.36 -0.09 0.21 -0.21 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.035 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 250 331 274 309 160 142 145 321 212 67 312 25 303 99 218 161 332 289 306 207 295 69 117 135 265 270 293 325 168 281 122 268 236 194 222 292 210 33 143 148 249 282 337 182 157 128 107 187 176 345 214 116 290 76 162 190 124 225 65 150 220 75 323 300 227 311 287 126 191 185 271 251 133 322 166 54 151 120 276 267 341 23 7 262 273 340 334 158 171 96 197 230 109 152 294 130 186 164 264 319 10 285 95 154 51 30 248 202 90 110 147 228 167 22 175 101 209 257 333 224 29 286 134 233 219 283 114 57 279 34 39 328 330 205 108 213 223 177 38 17 296 298 226 203 155 42 338 84 275 204 299 269 307 28 246 127 258 242 24 310 63 244 174 27 278 324 169 165 103 149 37 342 119 201 263 73 221 260 234 68 100 308 284 280 179 13 327 44 141 77 304 232 198 21 302 82 297 48 318 153 43 316 237 291 193 336 35 253 41 159 266 74 129 272 215 138 49 36 20 196 56 254 301 70 125 339 32 256 288 79 115 89 31 329 208 102 131 181 317 8 241 121 123 192 136 40 188 47 259 111 184 104 211 144 46 78 156 240 55 16 71 85 87 183 178 229 180 261 326 343 216 206 9 72 320 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