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-1.1419 -1.865 -1.0913 -2.7163 1.3601 0.2553 2.0937 1.417 -1.0877 -2.0392 -0.0949 -0.1122 1.3595 -2.3761 -3.2626 -1.2724 -1.7226 2.586 1.04 2.2295 2.8905 1.3601 1.7617 1.8086 -2.5088 -2.4138 0.0055 1.2652 -0.5624 0.694 -0.22 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D8C3F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.0686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11331351 85 18340205301356660524 11377469 6 17894628154556256156 11456790 92 18262813968687711563 117089 54 18115035228372953131 11991303 11 18044648694720005372 12422481 6 18272930505933681470 12440605 4 18122905322177205763 12522641 33 17758951533509456469 12633046 712 17825389840991161575 12788726 201 18337684087177550756 12977781 61 17629491796085621038 13636023 51 17701245057357184440 13782708 43 18272367522015608166 14068700 675 18333728040246155924 14725015 67 18337110198332647635 14955137 171 18263927803034750891 15200665 1 18268980991204561916 15276724 80 18408886240015940108 15297060 5 18059293145998236457 15328829 1 17895209809366649692 15361156 5 18409168840411219238 15439362 3 17186718317314752452 15815584 197 18270976673750025087 19301679 30 18408893927548892690 19311894 1 18339072799837820087 19319366 153 17322698695143811909 21033648 29 17059797562503223803 21703447 108 17261587894727883310 21716022 299 17678475270646459052 24893992 56 18334293189871581741 25223398 141 18339075983194381628 4409770 3 18338227159769443253 508180 173 18049122775474461877 513202 73 18336548227167676082 563151 74 14979688684286901254 70251023 43 17761764470520217067 7226269 152 18409726249081310428 9896288 288 18127977407981254552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 809.97 15.76 6.8 1.86 30.18 6.24 0.1 -14.03 4.57 -8.96 0.55 -0.93 0.28 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1710.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 234 197 42 148 196 50 240 291 223 156 159 114 49 79 133 97 253 183 158 61 171 172 210 87 7 259 91 281 239 134 125 283 90 55 104 33 256 130 218 165 233 29 273 290 64 249 212 211 37 182 252 110 205 77 119 300 279 177 289 261 192 149 297 267 60 225 270 243 208 160 265 4 174 204 129 102 178 241 131 53 246 151 230 74 260 285 263 10 298 66 112 101 152 188 219 214 147 118 187 258 6 254 173 226 73 195 96 269 72 203 198 153 282 199 117 162 98 229 113 242 92 295 217 41 280 227 132 294 184 275 154 30 170 57 268 135 76 169 206 21 68 232 221 83 264 288 40 142 251 284 107 34 276 231 89 215 105 138 99 180 43 126 222 202 81 161 262 80 277 124 236 94 248 238 62 75 35 140 88 237 157 179 164 287 189 139 194 84 228 163 200 235 26 52 244 191 121 106 193 266 51 2 9 274 155 145 56 120 137 250 109 175 78 24 82 5 38 93 146 58 65 85 31 59 255 167 116 16 100 168 293 292 12 23 36 224 150 95 108 257 143 176 136 28 278 245 103 25 127 128 11 190 301 17 8 216 70 185 39 19 286 296 271 46 15 86 122 186 14 20 166 111 48 13 181 67 45 47 3 54 32 22 123 144 209 213 247 220 201 63 207 27 299 141 18 44 69 272 71 115 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.18 10 0.33 11 0.27 13 0.27 2 -0.18 20 0.42 21 0.27 22 0.27 23 0.57 24 0.3 25 -0.14 26 0.28 27 0.3 28 0.3 29 0.3 3 -0.56 30 -0.15 31 -0.15 32 0.54 33 0.18 34 -0.15 35 0.09 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 6 -0.81 63 0.36 7 -0.9 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 6 25 30 31 33 34 36 rings 6 3 9 20 24 26 27 rings 6 35 37 38 39 40 41 rings 6 6 11 12 13 17 18 rings 6 7 10 15 16 21 22 rings 41 2 1 1 0 0 0 0 1 1