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Showing structure for CHEM042758: ß-Alanine, N-2-pyridinyl-, ethyl ester
11984503 -OEChem-10101914433D 28 28 0 0 0 0 0 0 0999 V2000 3.8507 -0.4286 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 1.5471 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.7834 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -1.3394 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.1450 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -0.6008 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 0.3250 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -0.3936 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 0.3091 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 0.9759 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 1.3828 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -0.6633 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 0.4302 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 -0.9060 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 0.7679 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.8084 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -1.2346 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.2441 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -1.7801 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 0.9397 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0973 0.9414 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.7465 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 2.4402 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 -0.1319 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -1.3135 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2189 -1.3150 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 0.7245 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -1.6881 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11984503 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 248 367 82 254 20 368 261 362 104 301 255 7 293 271 160 307 11 373 375 212 364 105 269 41 322 332 315 101 187 196 337 31 325 203 58 239 121 220 85 358 382 34 311 268 169 71 143 142 195 30 38 229 313 69 65 210 28 89 275 338 227 342 149 339 116 351 114 361 63 236 42 287 279 52 202 144 159 346 109 327 23 94 136 145 120 156 266 154 381 291 226 356 99 54 115 140 127 308 247 5 233 214 77 234 139 97 189 216 310 344 295 323 299 163 230 211 44 153 181 201 240 174 33 68 29 113 213 341 90 43 336 347 10 219 2 274 231 106 256 123 378 244 258 365 81 333 157 117 228 137 173 183 62 182 152 78 298 18 110 175 260 282 204 56 281 345 122 131 49 340 224 359 246 296 32 21 25 135 168 265 8 151 14 192 303 164 280 272 184 138 22 4 147 35 74 98 37 352 250 12 193 134 102 66 253 128 83 262 118 320 245 380 158 343 13 166 76 155 374 294 129 3 125 357 321 73 331 305 297 243 148 264 59 330 257 238 150 6 15 316 103 40 251 64 87 241 273 267 372 363 371 124 207 84 162 180 88 16 283 304 46 190 302 9 285 318 161 259 314 146 141 355 17 209 290 167 288 55 96 354 119 223 306 208 319 79 95 276 50 292 188 237 221 329 72 91 215 51 107 57 27 360 377 191 366 252 48 289 197 39 353 300 222 335 369 165 67 112 108 379 277 60 61 53 179 45 132 178 328 286 133 278 232 26 349 348 235 217 312 309 324 70 326 334 242 170 205 75 86 263 199 171 376 185 270 194 186 47 176 130 100 350 126 93 177 317 36 200 111 225 24 249 92 19 370 80 198 172 218 206 284 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 -0.15 11 -0.15 13 -0.15 14 0.16 19 0.4 2 -0.57 22 0.15 23 0.15 27 0.15 28 0.15 3 -0.87 4 -0.62 5 0.37 6 0.06 7 0.66 8 0.41 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 4 8 10 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00B6DE7700000001 > <PUBCHEM_MMFF94_ENERGY> 28.984 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 18343301474539842446 12107183 9 17614557043229072640 14123238 8 18408885135618241358 14251731 8 18409446968780081828 15196674 1 18410856602611113696 15501527 16 18341616988688254201 17802600 8 18411697699015359845 17834072 33 18408606993778927580 17834076 25 18410293601096440166 19433438 28 18409729594823871841 200 152 17846778511889327843 20645477 56 18410013196347522389 20645477 70 17346044355517857998 21267235 1 18336553789071001459 23218964 4 18408884010458122606 23402539 116 18273208707712009853 23559900 14 18340761628233297080 351380 180 18411980277750868040 3545911 37 18412545392536481651 42 15 18334858320507748934 4214541 1 18410575084853132385 42788 4 18411136939806034626 4463277 17 18409167719298102524 5104073 3 18339644541599223016 542803 24 17385445422954067076 77779 3 18410294726377884724 > <PUBCHEM_SHAPE_MULTIPOLES> 266.41 13.68 1.26 0.59 12.58 0.18 0 -0.65 0.44 -0.8 0 -0.02 0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 530.936 > <PUBCHEM_SHAPE_VOLUME> 156.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042758: ß-Alanine, N-2-pyridinyl-, ethyl ester
