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11 14 40 3 1 12 2 11 13 43 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 -2.9892 5.6779 3.7543 -3.9729 -2.2562 -4.4251 3.1739 1.4879 -2.2186 4.2733 5.4294 5.1673 3.6439 4.6165 1.8319 0.9192 -2.3951 -0.4336 -0.8268 -2.9211 0.164 -0.9593 -1.4093 -3.2922 -2.6336 0.0457 -0.6567 -1.4294 -2.3381 -2.669 1.3535 0.6511 1.6562 -2.3783 -0.4499 -3.2871 2.4283 0.9747 -3.3073 4.0226 5.358 6.4131 5.6282 3.2992 3.3022 5.6413 4.4999 5.4586 1.2146 3.9942 -0.0711 -2.9307 -3.3348 -4.3274 -2.0083 -2.4246 -3.6753 -0.1531 -1.4291 -2.2995 -3.0293 -1.5979 -3.225 2.6757 -2.4055 0.499 -0.2753 -0.8302 -3.9981 3.4209 2.4373 2.2659 1.8142 0.1234 1.2381 -4.0431 -0.4936 -2.6327 0.7506 0.7455 -1.687 -0.5529 -0.8112 0.5028 0.2124 0.0809 -0.358 -1.8348 -1.9374 -0.0799 -0.5566 -1.4165 2.554 -1.1734 -0.0933 1.102 0.7073 2.5869 -2.0586 3.2598 3.3402 3.2044 2.0001 -3.4206 -1.5278 0.7333 3.2349 2.0306 2.648 -4.2519 -4.0248 -2.3591 3.8948 1.4028 -3.7212 1.1255 0.1902 -0.1643 -2.1794 -1.8115 -2.8985 0.2484 -1.112 -3.5589 -2.2405 0.637 1.4985 4.2723 2.7128 3.3477 2.9742 4.4094 3.2446 3.6946 1.5188 -0.4945 0.3324 0.9181 1.6395 2.6674 -5.3158 -4.2406 -3.3902 -4.9739 -1.9493 3.7132 3.5083 4.977 1.9113 1.4616 0.35 -4.3691 2.3337 0.3494 2.7 -0.4974 2.7157 2.1362 0.0745 1.0578 0.95 0.4626 -0.4527 -0.7107 -0.7413 1.9426 0.2916 -0.2979 -0.1575 -0.0876 0.6948 0.0352 1.24 -0.6901 -0.6927 -1.2145 1.1526 0.0541 -1.9188 -0.3927 -1.5877 3.5847 -0.43 -2.4032 -1.6588 -0.9878 0.5619 -2.183 0.3664 -3.7167 -1.883 0.2416 -1.4006 -0.0147 -1.6413 -1.7747 -0.3414 2.1434 2.2883 0.1504 -0.9374 3.6354 1.9438 -1.4321 -2.1633 -0.8615 1.9712 1.0281 1.4823 1.0019 -2.5108 -1.9076 4.5356 3.6571 3.349 -2.0366 -0.7674 0.0618 1.4363 0.9584 -2.8944 -0.0593 1.391 0.3947 -4.2028 -4.4032 -3.5732 -2.3502 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425947900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.3075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.992 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18411975884505700877 11115154 58 17414115262565053007 11513181 2 18340493365361765110 11578080 2 14904293067209504531 12156800 1 18200048282110388157 12160290 23 17825369809579645124 12422481 6 18118712970551233913 12633046 712 16805593776906848490 133893 2 17607808610309360108 1361 2 18124303918611744829 140371 6 18123743425237477458 14068700 675 18198889491244304446 14856354 85 17024612001030666066 14955137 171 18336564740810195553 15324884 4 18122079606219222175 18365409 1 18270945870650390085 21033648 144 17703782609866253112 21033648 29 18200589186097282224 2818148 4 17901693753325070239 3380486 145 18410578375215001248 460360 51 17972316493231270735 469060 322 18189596354868554614 5080951 261 17971448751461518746 5081480 168 17095804442151005422 57527452 28 18059851728465789775 57527585 103 17169552037063444073 70251023 43 18264480861773434771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 762.16 8.41 5.52 2.88 10.2 0.74 -0.5 4.38 -2.07 -2.71 2.14 -1.58 -0.61 -1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1630.864 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 114 316 156 52 284 237 291 123 5 217 288 69 91 275 174 319 75 98 245 317 119 278 112 193 160 146 182 303 199 27 54 87 264 298 62 15 267 209 109 257 324 132 301 210 107 21 204 239 140 220 74 105 318 180 313 177 157 88 229 66 206 149 201 83 251 226 262 285 332 228 18 141 289 37 259 82 142 189 28 218 280 236 302 241 283 131 286 279 270 165 34 33 153 197 137 116 99 192 238 175 194 202 321 244 166 232 171 168 299 135 150 40 134 271 312 111 295 230 205 39 100 248 179 93 196 287 227 162 110 331 252 10 49 13 269 263 314 158 139 115 322 59 118 256 84 254 246 305 212 329 265 130 22 250 320 122 211 73 326 136 95 31 255 292 300 200 26 215 243 133 203 242 188 152 266 43 89 145 90 235 64 234 138 198 70 191 125 190 19 260 223 71 181 48 121 249 2 72 106 108 159 293 77 186 11 258 102 154 86 113 281 161 221 127 282 310 126 151 56 185 17 94 277 76 25 129 124 306 32 307 272 3 117 104 178 173 176 81 208 23 164 222 85 311 68 7 20 172 273 128 8 55 96 97 47 101 330 155 45 274 268 120 143 24 58 309 304 219 50 92 225 167 79 327 65 80 333 144 170 169 184 276 247 187 261 63 216 325 233 231 163 44 294 240 328 46 16 148 30 207 297 78 9 290 315 41 296 183 29 224 323 195 61 35 213 42 214 308 253 14 103 12 60 51 38 67 36 57 147 53 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 1.33 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 17 0.2 19 0.2 2 -0.68 20 0.75 21 0.16 22 -0.14 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.11 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 0.14 38 0.14 39 -0.15 4 -0.57 48 0.4 49 0.15 5 -0.65 50 0.4 51 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.84 76 0.15 8 -0.62 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 17 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 26 27 31 32 33 rings 6 23 28 29 34 36 39 rings 6 8 15 16 18 19 21 rings 39 2 0 2 0 0 0 0 1 1