46948421 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 17 17 16 8 7 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 16 16 17 17 18 19 19 21 21 22 22 23 24 24 25 12 23 14 15 20 9 28 29 11 15 15 20 34 19 20 35 10 11 26 12 13 14 16 17 27 30 18 31 18 32 33 21 22 23 36 24 37 25 25 38 39 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 9 5 10 11 26 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 -5.6439 8.0594 -1.2066 1.2768 -3.6294 -1.3656 0.8203 3.0029 -3.7877 -3.9797 -2.6372 -4.8017 -3.312 -2.7494 -0.5307 -4.956 -3.4662 -4.2882 4.1369 1.6722 5.3927 3.9979 6.5095 5.1149 6.3707 -4.7017 -2.6504 -3.5961 -4.4586 -3.6326 -5.5926 -2.9431 -4.4073 1.2717 3.182 5.4998 3.0626 5.0081 7.2321 -0.6468 -0.2133 -3.332 0.4048 -0.5991 -1.0018 -1.7156 -0.8877 -0.717 0.5929 -1.5408 0.7141 1.7111 -2.7954 -1.8585 1.9535 2.9505 3.0718 -0.0613 -0.6206 -0.4947 1.1886 0.3214 2.0047 1.5711 -1.3145 1.6492 -1.5318 -0.1523 -3.4056 2.0648 3.8206 4.0367 -2.5087 -1.7833 -1.4696 1.596 2.9782 2.2178 -1.4517 -0.8625 -0.6607 0.6305 2.4782 0.4472 -0.2712 -0.2743 1.0094 0.3152 0.4231 -0.8052 0.8146 -0.1385 -0.0978 -1.4262 0.1936 -0.9269 -0.0924 0.0852 -0.5174 0.5114 -0.3387 0.69 0.265 0.9086 1.6743 2.8896 2.8697 -0.2643 -2.3003 0.5796 -1.4109 -0.7188 -0.7214 -0.9884 0.8671 1.16 0.4109 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC604500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.4945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410293614493233460 10411042 1 17905329877387336715 105312 117 18410576158668946295 10670039 82 18410290302709555220 11273773 42 17988081055439856745 12107183 9 18191293889485514202 12596602 18 16805889610043774744 13941219 33 8070034393341503245 14251752 14 18408886227167740530 14251764 75 17911242715919205673 14347329 18 18339917126189114904 14508225 48 17767952496539898103 14856354 85 16153718643088439578 14950920 106 14201699549461221501 15183329 4 18342740711305062554 17780758 139 11169914970434640351 17844677 252 18336553836547639816 20058555 10 18265334083335100892 20281389 69 18410013264940184402 21033648 144 17987796461746416752 21033648 29 18341603828491929704 21279426 13 18272094890344820670 21315764 268 18128536157699175744 21403212 168 8358269189832110647 21859007 373 18342727508792067520 23559900 14 17989492939985751522 2838139 119 18410286986862641772 4015057 19 16917064503582710058 445580 37 18334583460102564364 4938544 92 15864066568532161463 508706 21 18340195392724885273 5283173 99 18413389852190401064 531348 171 18131066034912348238 5372103 7 17242713322613737741 5486654 36 10015283772855121901 60111433 81 12408318895295475071 6327066 14 18262232202018524301 6328613 192 18260274079484331020 9953998 17 10881397638669764846 9981440 41 18187649064300125435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.28 18.66 3.35 1.25 32.34 0.09 -0.28 -8.67 4.53 -4.41 0.51 -1.69 -0.09 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 116 315 364 287 333 356 245 290 197 264 66 237 319 126 344 138 230 159 55 282 7 144 172 328 212 326 256 162 252 273 272 173 74 289 286 59 322 257 30 214 187 19 191 283 254 352 231 270 347 221 297 280 163 100 329 71 274 54 340 309 134 359 238 151 207 110 301 314 63 234 308 32 228 135 97 11 353 107 73 357 195 337 196 104 183 298 361 121 28 354 115 260 96 318 90 265 194 271 219 203 170 209 87 279 293 154 72 169 232 288 211 348 177 29 294 78 156 366 365 37 22 229 334 148 185 255 190 223 47 224 268 51 129 167 180 62 243 77 210 145 258 133 363 343 336 331 281 102 79 36 176 269 161 142 153 277 262 15 39 299 174 128 242 351 296 82 320 182 65 14 24 317 75 137 367 278 58 362 184 26 38 247 222 155 146 132 253 339 355 92 61 332 147 236 171 350 40 17 119 201 80 284 275 295 108 181 136 213 175 324 16 220 76 316 42 225 34 164 292 342 240 27 233 300 198 112 291 246 165 306 91 101 276 35 206 88 205 325 267 178 141 235 53 166 188 311 200 4 192 199 239 189 5 89 45 50 150 244 131 130 46 49 251 261 226 10 338 86 81 105 227 64 305 6 304 52 217 248 139 323 56 20 122 85 149 346 124 186 9 266 152 70 8 60 114 123 94 157 83 33 125 98 193 179 358 204 43 84 263 313 48 321 117 168 25 109 250 57 345 215 93 312 330 120 341 143 99 349 21 13 259 310 208 140 307 95 335 41 303 44 249 202 69 113 31 285 18 327 106 158 216 241 127 3 111 160 12 302 118 360 2 103 67 68 23 218 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.14 11 0.05 12 0.18 13 -0.15 14 -0.11 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.18 20 0.69 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 27 0.15 28 0.36 29 0.36 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.99 6 -0.57 7 -0.49 8 -0.55 9 0.59 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 1 8 donor 5 3 6 11 14 15 rings 6 10 12 13 16 17 18 rings 6 19 21 22 23 24 25 rings 25 1 0 1 0 0 0 0 1 5