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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 2.122 -2.7826 1.8965 -3.6705 -5.8343 6.9089 -4.9986 -1.2348 -0.5511 0.8193 1.8177 -0.2257 -2.366 1.0963 3.1921 -0.5508 1.4472 -1.7478 -1.7899 2.7419 3.6961 3.0278 -3.6017 4.2372 -2.1391 4.8866 5.4229 -4.738 5.8276 -5.8472 -7.0618 -1.2005 0.5974 0.0033 -0.6798 0.9043 0.3526 -0.644 0.7431 1.6499 -2.3318 -0.993 -2.4579 2.5419 3.1681 2.7639 3.9612 2.2536 4.0361 -3.3184 2.1255 -2.9965 -1.6081 5.1971 6.1215 -4.4151 -5.0999 -7.964 -7.0475 -7.0579 1.139 2.2877 1.4974 -0.0299 -0.2311 0.2876 -2.1871 0.407 -0.1746 -0.8375 0.0322 1.2671 1.2844 0.5555 -0.7259 0.9915 -1.3217 1.8214 -0.6944 -2.0849 -1.2301 -1.9332 0.527 0.1674 2.9008 -0.9041 0.4975 0.4947 -0.0136 -1.5768 -2.2135 -0.9593 -1.7345 2.1982 1.6007 -0.2716 1.6026 0.6134 -1.9741 -0.4699 -0.2632 -1.3207 -1.3751 -3.0207 -2.3726 -1.6151 -2.5059 -2.6331 0.5327 2.9461 2.2151 3.4909 3.2116 -1.2648 1.1251 0.1052 1.5159 -1.7721 -2.0805 -3.2848 0.3235 -0.8843 -2.4136 1.535 -0.045 1.0004 -0.9465 -0.5871 0.6715 0.3989 -0.4343 -1.3878 0.0229 -1.7031 -0.6768 1.6804 1.7172 1.2906 -1.5114 1.477 0.6844 -1.6302 0.4404 -1.3343 1.9807 1.2129 -0.813 -0.5595 0.507 -0.3104 0.2944 1.0894 -0.1944 -0.8513 -2.3313 -2.3921 1.6136 2.7041 2.248 2.3784 -2.3593 -1.9239 -0.9764 0.9433 2.4459 -2.6456 -1.7085 -1.3031 -2.3374 -0.4117 -1.7983 1.6785 2.8744 2.188 -1.3541 -1.5276 -0.7124 -0.1362 1.379 0.074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000039960000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.02 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 14836404757002922436 11089746 13 11818995205524564675 11578080 2 18191561121570312812 11796584 16 18410852132399095031 12011746 2 14056715755551668021 12035758 1 16702022023780803455 12166972 35 18187645842373247437 12236239 1 18335981991078735966 12403259 415 15266768932483888912 12596602 18 18340764858396629480 12633257 1 14476960099726738935 12788726 201 18342739602866033291 13224815 77 17241338966931793704 13911987 19 17023486216971467286 14068700 675 18335419105945735949 14787075 74 18412266167969738088 14955137 171 15697999673308888729 15183329 4 12035722115654961023 15238133 3 11239998992266115859 15301273 46 16630531726588003931 15475509 8 11023839413382557026 15788980 27 12324253749597888500 17349148 13 17749395844822033176 17492 89 17916312627868137382 18335252 98 17989492939500487270 18608769 82 17561360712299198734 19315092 285 17969481746285955952 19377110 9 18410019801432113849 200 152 17894914018746780973 20028762 73 18186236208722297802 20511986 3 18042111090596884169 20715895 44 12540693730254345983 21033648 29 15769198441507392186 21223535 225 15430580776809183463 21792961 116 15985110687601751246 21859007 373 11602809246488514862 23559900 14 18272926137925125873 23569917 315 18260549996642349682 3009799 131 16587737646706557575 32027 91 17764307245472576974 34797466 226 17775290495435452132 4015057 19 16443073819672341733 4098825 35 17240474807239009887 4325135 7 18408318895767668946 4340502 62 17704070694850873574 439807 62 17823141297691303027 469060 322 17988660574780241041 474113 269 14780364797330447184 5104073 3 17202773570427935018 58260988 393 18202282485612151736 59755656 215 12324231768029114440 6004065 56 17531812479452672724 6669772 16 17978511167412341976 6913067 236 17313098640473648422 7495541 125 17989202672298103096 9849439 229 17194898731001748049 9962374 69 17915456319897854919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 595.48 14 2.26 1.91 4.95 0.27 0.16 -6.48 -1.16 2.64 -0.49 -1.01 0.31 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 10 269 111 112 161 110 187 99 293 6 175 208 50 202 75 188 186 150 153 88 25 342 97 244 233 282 300 140 217 103 62 303 336 91 251 56 165 281 341 206 32 290 122 137 227 295 155 1 226 34 262 344 200 228 305 201 43 311 39 204 215 257 283 51 12 166 310 71 163 330 113 265 81 156 141 321 138 260 214 4 54 199 8 66 343 264 253 286 221 301 216 205 60 243 277 83 333 74 179 225 162 203 193 23 128 254 197 58 160 263 49 171 142 250 280 297 15 185 318 147 192 292 309 96 159 78 304 239 95 148 100 77 296 182 219 131 325 319 154 266 275 87 315 27 94 85 106 178 337 334 72 298 152 224 211 37 245 335 65 136 116 38 167 312 273 68 274 339 189 53 107 158 308 101 123 222 18 129 190 329 130 236 302 40 114 120 41 132 338 322 3 220 82 284 231 241 230 30 207 328 218 176 134 307 11 212 246 332 98 48 316 340 117 326 63 109 331 89 73 194 255 127 149 126 45 291 258 252 121 157 115 287 299 16 144 80 240 5 248 135 64 69 31 191 139 256 57 59 168 19 67 267 105 104 20 70 183 324 44 279 133 2 118 28 323 170 181 242 184 26 234 55 42 143 174 278 247 108 272 172 327 84 177 235 17 198 294 7 169 209 21 270 35 238 13 276 249 261 151 271 24 86 47 314 119 29 195 229 317 288 180 36 313 124 268 196 237 9 79 320 61 76 173 259 93 285 14 213 33 223 145 52 92 232 102 306 22 90 210 125 46 164 146 289 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.34 11 0.34 13 0.48 14 0.28 15 0.28 16 0.14 18 -0.28 2 -0.68 20 0.14 21 -0.28 23 0.45 24 -0.29 25 -0.3 26 -0.14 27 -0.14 28 0.34 29 0.54 3 -0.68 30 0.66 31 0.06 4 -0.57 49 0.15 5 -0.43 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 13 16 18 rings 6 10 11 15 17 20 21 rings 6 15 21 24 26 27 29 rings 6 8 9 10 11 12 14 rings 31 7 2 5 0 0 0 0 1 6