1230614 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 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 17 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 29 30 17 29 26 30 16 18 10 18 36 15 16 37 8 12 19 13 21 12 14 16 11 31 32 17 20 33 14 34 35 18 22 23 38 39 40 24 41 42 43 44 26 45 25 46 25 47 48 27 28 49 30 50 51 52 53 54 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 15 6 18 22 26 45 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 3.4283 2.4418 -1.8547 0.6374 0.921 -1.6797 -5.8906 -6.566 -3.8349 1.683 3.1553 -4.5093 -5.86 -4.4788 -0.3263 -2.363 3.9562 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1.4582 -2.5133 -0.5653 2.2549 1.1389 3.2374 2.3972 3.5599 -1.2763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0012C71600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18200306607546552085 10165383 225 18261397780367554276 10411042 1 17903073336014139850 10674148 151 18186802522367925344 1100329 8 17690843363688978296 1200032 147 16879090688201450926 12597179 24 17822296820139765442 12788726 201 17632022940582897617 13073987 5 18335989688694053233 131258 43 17486509105240231398 13533116 47 18410012109304097683 13692114 37 18266452303249587555 14118638 360 18409167706565947469 14461889 52 17895484721311818867 14739800 52 18202555186002448809 14931854 50 18201176398932842428 14955137 171 18128253376915711774 15183329 4 15841562902564278769 1577012 14 18272652317213093677 15781502 237 18264211301184131709 15927050 60 18337672035230948486 20554085 129 18201150062209162320 20771845 171 17385735698730523174 21033648 144 18187358823406056903 21033648 29 18057313097440277664 21792934 111 18261110722366310321 22182313 1 17531790373477397359 22956985 138 17388518446812709458 23559900 14 18187368713940136127 24893992 56 18411139172851762979 3411729 13 18407477773741156078 34797466 226 17989215819752464391 350125 39 18335702676718449813 376196 1 16626564868770933936 4073 2 17968106351845432659 4093350 32 17917716764156276511 4112364 45 17488441097150411626 4340502 62 18408041831711705070 504579 68 18201709679267793295 5104073 3 18336274453578634121 5109719 28 18196660815967161545 513532 50 17418367017894250634 5265222 85 17903932389923992628 5385378 56 18334293158778253482 552612 73 18115865196727795477 5776283 40 18194131931013689036 5895379 119 16915112706823362464 59755656 215 18409451401006957428 6086070 43 17560221597141976329 9658208 31 18269276944615857930 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.95 17.48 3.29 1.45 30.63 1.66 0.54 -6.6 0.88 -3.88 1.05 -2.36 -0.62 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.731 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 73 105 151 178 326 342 101 98 129 304 231 223 291 298 189 165 288 106 320 36 195 327 275 183 237 69 154 45 206 272 316 301 68 334 313 127 185 15 42 197 215 163 144 155 99 9 207 44 321 308 273 196 319 175 244 4 330 302 118 210 293 253 296 47 295 243 232 50 93 199 311 260 261 19 201 224 117 7 167 67 81 290 258 323 191 79 274 263 84 225 141 149 192 102 173 307 64 139 214 138 35 211 31 205 54 310 292 157 182 266 256 11 176 306 217 181 130 95 180 135 338 143 59 8 153 254 49 86 336 289 287 218 179 212 158 116 241 108 282 303 32 148 209 55 122 38 193 170 137 309 80 107 6 90 74 156 248 277 58 339 174 75 190 10 91 53 305 325 276 77 1 133 52 120 162 34 213 194 322 268 332 187 226 109 230 255 71 136 89 104 259 159 146 23 150 66 121 281 142 235 61 145 20 168 96 236 294 131 242 25 17 132 220 337 85 251 234 39 312 134 103 3 82 318 340 97 140 177 83 238 18 169 269 51 202 113 37 21 324 335 5 41 126 198 271 88 87 76 219 328 283 280 28 128 299 56 72 78 315 341 331 112 110 184 125 270 160 278 123 297 314 43 172 222 221 62 252 14 249 65 33 317 22 233 152 92 171 300 229 329 208 279 333 250 216 119 203 115 60 285 286 16 111 27 204 164 26 257 267 147 161 247 186 63 264 46 30 166 13 239 124 262 265 284 29 246 227 24 240 70 12 200 188 100 245 114 48 57 40 94 228 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.36 10 0.44 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.12 16 0.54 17 0.08 18 0.62 19 0.14 2 -0.28 20 -0.15 21 0.14 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 -0.01 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.15 6 -0.54 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 26 27 28 30 rings 6 11 17 20 23 24 25 rings 6 7 8 9 12 13 14 rings 30 0 0 0 1 0 1 0 1 4