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Showing structure for BMDB0063929 (Histidylphenylalanine)
152198 -OEChem-12282218283D 40 41 0 1 0 0 0 0 0999 V2000 -0.5396 -0.5908 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 2.9667 -1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 3.9957 0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 0.5739 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -2.4444 -1.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2474 -1.2780 1.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 0.6407 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 1.6169 0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1243 -1.4270 -0.9759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3706 1.6701 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -2.0900 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.4604 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 0.3678 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -1.0878 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 2.9719 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 0.1509 1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -0.5870 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.0751 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -1.0522 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -1.7902 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 -0.1993 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4065 -2.0226 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 1.4228 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -0.9014 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 2.4768 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 1.9409 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -2.8199 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -2.6442 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 0.6293 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -2.0035 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -2.9222 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 0.8999 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -0.4150 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -2.0550 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 0.5588 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -1.2336 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -2.5457 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8560 -0.0871 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9227 -2.9596 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 3.8601 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 6 34 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152198 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 324 239 136 323 96 68 218 168 52 14 101 347 231 223 288 211 192 222 126 27 175 196 359 187 310 3 248 70 318 37 143 232 19 125 335 339 91 162 302 240 44 234 263 152 220 141 206 264 197 358 262 278 348 13 160 195 74 85 216 266 109 155 243 95 247 21 255 295 78 148 233 204 179 353 328 176 252 184 315 39 149 281 321 119 208 102 258 2 272 86 294 235 303 224 73 43 277 269 55 30 215 189 130 342 260 317 354 60 312 202 350 121 276 153 97 332 177 4 144 289 241 156 346 251 118 99 17 336 296 207 106 257 268 48 244 79 357 172 273 67 62 308 111 75 122 351 226 89 249 267 42 280 57 306 16 322 92 329 103 80 150 127 51 209 18 345 22 237 147 134 340 135 40 265 69 253 87 219 129 132 11 225 123 47 38 9 165 283 154 236 65 356 24 128 245 304 221 82 124 198 133 201 344 217 191 238 361 180 161 58 279 113 54 183 33 173 32 49 261 167 110 41 98 104 338 271 182 259 61 297 93 83 275 107 158 45 71 331 256 15 203 159 7 330 284 360 292 242 301 193 157 174 341 116 34 212 287 246 290 137 164 327 270 114 285 181 319 286 316 185 299 151 314 186 28 229 274 56 84 112 333 170 29 214 5 352 355 115 64 190 120 20 311 23 250 325 307 77 337 309 36 200 59 76 313 81 291 228 66 343 105 25 90 63 326 166 100 282 131 305 72 300 194 320 12 349 145 8 46 26 334 213 254 163 140 205 139 138 293 6 88 108 50 146 171 31 210 117 94 178 199 10 230 142 188 169 227 298 35 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.14 11 0.18 12 0.57 13 -0.14 14 -0.33 15 0.66 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.65 20 -0.15 21 0.04 22 -0.15 29 0.37 3 -0.57 30 0.36 31 0.36 32 0.15 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.5 5 -0.99 6 0.03 7 -0.57 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 15 anion 3 6 7 21 cation 5 6 7 14 18 21 rings 6 13 16 17 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0002528600000001 > <PUBCHEM_MMFF94_ENERGY> 37.5998 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 9943811062482910131 10688039 33 18113900429314465253 10906281 52 18117003376304781080 11265709 11 18408321073664065704 116883 192 18339645542775021116 12403260 363 18271804696515985871 12422481 6 18054810407111613449 12553582 1 18411974797973926926 12633257 1 18410012160833337719 12788726 201 18262525797308268512 13583140 156 18046926040988403411 13675066 3 18342455975836446051 14022347 108 18338251405044159734 14528608 73 9007059054424586643 14790565 3 17760929945627281236 15042514 8 18120652431679040984 15256400 18 18271529684837230201 15420108 30 17699274779654371772 15664445 248 18197795473618347220 15885798 251 18408885122606797392 1601671 61 18270970153825606068 17349148 13 17774733029801859219 17492 89 18123754415884825063 17818456 19 17988656189560700145 1813 80 17603585231422800532 18785283 64 18193288596545287727 19784866 135 18264197033312382114 20626108 58 18127957797202993274 20832881 197 18187082823736863674 21330990 113 18269841904291869741 21421861 104 18334007324721155704 22182313 1 18055914290683839358 23184049 59 18343866627700703935 23559900 14 16845025601363682028 345986 75 18042668529880379786 34934 24 18339644572297002564 5104073 3 18340491174617532555 5283268 108 18412268302958718070 7097593 13 18194960979152818335 79837 15 17548132225923269040 81228 2 18335987454783798712 8509985 295 18410578405105335135 9981440 41 17185867840638245657 > <PUBCHEM_SHAPE_MULTIPOLES> 415.22 9.67 3.32 1.21 4.83 3.32 -0.16 -4.88 -3.18 -0.9 0.58 -0.33 -0.34 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.481 > <PUBCHEM_SHAPE_VOLUME> 233.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063929 (Histidylphenylalanine)
