3151565 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 8 8 8 8 8 7 7 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 13 19 16 17 29 47 29 8 14 32 9 15 33 16 34 17 35 11 12 13 30 14 16 15 17 18 21 22 20 31 20 23 36 37 38 39 40 41 42 24 25 26 43 27 44 28 29 28 45 46 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 0.5216 -3.3027 -0.8256 6.4532 4.404 -5.2716 -1.6001 -5.1224 -1.1277 -1.797 -3.1794 -1.6581 -0.7241 -4.1265 -1.8833 -3.8342 -1.151 -0.8243 1.2971 0.5166 -4.062 -2.3499 2.712 3.2084 3.6033 4.5831 4.9781 5.468 5.0941 -1.5586 -1.7083 -6.1754 -1.4393 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ncbi.nlm.nih.gov 2019.06.18 74.345 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18048018689776308106 10369192 42 13767935607023481626 105312 117 17313649495830787199 10764073 3 17973198177561956643 107951 10 16950288385893307643 10906281 52 18200612344376630628 11578080 2 17129010879000493129 12555020 224 18411132524278993871 12596602 18 15554436393659219166 12643181 29 18335422349194754938 12788726 201 18338795590322492216 12969540 114 18114173112719564613 13135754 10 16806467961865795811 13533116 47 18060136518703929040 13544592 145 18334012783365989500 13583140 156 17488180594251489832 1361 2 18059572417388478494 140371 6 18410294761176609804 14790565 3 18266178318885452841 17349148 13 17632583755262345452 19930381 70 17837497345066284694 20511986 3 17417514848700558780 21033648 29 18114726201349999325 23559900 14 18410291450188743624 3298306 158 17822282432030614475 3383291 50 18410013212821121066 340366 18 17603591858589136476 3729539 64 18043807585256686194 4015057 19 18272079547999505032 404807 14 15691280300022351134 4073 2 18338234990043112152 4403749 210 17982154928426399792 508706 21 17968942014847244738 5104073 3 18266735960712756832 5309563 4 17400367135947708178 550186 7 16081917128069938661 58260988 521 17604736394897010187 59755656 520 18411414030159271613 6138700 20 18338519608075910455 7399639 24 17257653846408060464 9709674 26 18336828710064703424 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 547.54 12.1 3.45 1.69 12.39 2.36 0.07 -0.91 4.07 0.16 -0.42 -2.38 0.63 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1220.963 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 262 124 238 135 291 294 132 341 340 346 146 248 348 292 239 265 320 293 198 141 307 345 222 236 260 100 338 251 181 89 314 156 177 224 334 344 125 225 189 241 322 301 65 221 263 280 321 44 179 300 117 305 85 226 247 199 39 17 255 268 329 145 157 287 105 109 266 213 336 325 303 313 209 215 211 176 151 223 112 171 323 235 304 115 108 216 172 298 195 136 175 217 299 83 267 88 275 9 324 309 25 111 350 253 331 14 257 193 152 252 330 311 103 202 164 258 66 185 337 123 150 52 191 316 6 91 249 192 290 114 219 214 339 49 78 319 121 197 200 7 161 332 206 207 242 154 227 69 96 166 326 58 210 342 93 333 220 60 182 144 250 131 155 126 347 26 231 45 56 328 186 284 143 81 218 261 272 259 130 233 169 159 61 128 281 87 237 232 139 102 254 138 245 53 55 137 302 187 168 335 147 149 246 68 278 142 327 229 282 310 208 140 22 127 118 18 30 57 184 228 41 33 170 276 306 31 158 113 76 188 165 308 11 274 43 286 279 116 5 120 92 119 75 59 19 122 67 285 95 51 167 178 317 106 101 205 240 243 97 244 42 110 77 271 99 264 288 54 269 71 160 315 180 34 190 196 32 47 349 86 162 133 318 183 234 273 148 295 80 82 79 20 36 98 21 312 70 8 204 62 129 107 13 163 16 37 24 343 73 15 72 173 230 283 27 203 256 4 194 153 289 74 12 174 90 2 201 134 35 212 104 277 63 64 28 46 50 23 3 94 296 10 40 84 29 297 38 270 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 15