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Showing structure for BMDB0064044 (Prolyl-Tryptophan)
18218238 -OEChem-09042101483D 41 43 0 1 0 0 0 0 0999 V2000 -2.4616 -0.7163 -1.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -2.6291 1.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -3.9897 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -0.0716 1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.9754 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7925 -0.0820 0.5458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 0.6246 0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4356 1.6477 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 1.4387 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 0.8303 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -0.4126 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -2.0163 -0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0397 -1.4201 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -0.6309 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 0.7650 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 1.0837 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.1235 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 -2.9755 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 1.7912 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 2.3824 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 3.0951 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 3.3839 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9088 1.1395 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 2.6580 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 1.5786 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 0.7365 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 2.3717 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 1.6004 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6823 0.2933 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -0.3101 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -2.6007 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -2.2376 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -0.7965 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 -0.6422 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -2.1201 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -0.1570 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 1.5883 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 2.6083 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 3.8907 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 4.4036 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 -3.2757 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218238 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 92 192 112 215 245 158 131 253 312 284 365 209 30 127 98 299 348 118 43 323 311 258 353 263 181 179 359 13 218 146 334 242 91 222 125 79 21 347 182 76 96 268 246 142 349 10 220 224 137 261 197 322 219 223 88 152 183 335 93 355 16 249 161 71 31 107 211 136 51 321 351 7 61 186 194 120 187 213 119 157 34 204 300 342 282 168 250 275 35 6 84 324 14 78 111 256 25 83 163 75 28 74 159 325 175 64 364 49 352 196 77 236 193 176 316 3 69 27 336 189 124 240 66 54 360 121 102 104 280 62 11 26 80 301 203 33 319 191 330 290 113 18 97 89 217 70 228 23 332 358 5 164 177 29 40 296 19 202 274 72 178 117 303 302 41 12 264 101 293 4 257 141 361 230 226 337 251 363 63 160 65 138 354 153 344 276 123 67 109 24 357 283 85 243 366 304 32 260 115 329 53 200 248 95 174 269 82 205 73 165 227 22 37 234 46 105 367 45 285 267 184 313 171 333 244 134 345 17 273 44 195 281 277 317 36 279 170 297 346 308 350 254 128 368 291 259 180 68 48 188 338 221 2 147 328 265 103 8 148 145 307 201 198 86 90 122 99 50 156 287 320 340 130 135 238 278 288 298 292 110 139 237 132 151 144 149 81 9 167 247 326 207 229 294 39 47 369 143 140 252 42 271 185 55 100 327 255 225 172 331 206 270 306 216 38 315 289 341 356 190 233 343 20 235 166 339 155 87 52 169 59 114 309 116 232 231 286 133 15 314 318 262 154 208 241 239 58 199 212 162 214 60 295 57 266 56 150 362 126 129 108 210 106 173 94 272 305 310 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.27 11 0.57 12 0.36 13 0.18 14 -0.18 16 -0.15 17 -0.3 18 0.66 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 3 -0.57 30 0.36 34 0.37 35 0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.5 5 -0.73 6 0.03 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 2 3 18 anion 5 4 7 8 9 10 rings 5 6 14 15 16 17 rings 6 15 16 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0115FCFE00000001 > <PUBCHEM_MMFF94_ENERGY> 32.7781 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.048 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18042421165982183079 10906281 52 18341337764748887428 11221954 11 18198349652546377532 11370993 70 18340482378239803001 11640471 11 17775567550347346821 12633257 1 18263063557252346056 12788726 201 17692511726043823178 13140716 1 18411702122973911161 14466204 15 18265606598682367568 14790565 3 18409739448033431916 14955137 171 18192992612974756154 15295992 7 18337400425661442826 15420108 30 18058146359370533974 18219364 16 18260819397969040341 20905425 154 17834397817571068988 21033650 10 14332588707776289635 21041028 32 17759799243561379474 21197605 99 18196098969989133387 21475661 188 18409166580699518733 21524375 3 18271524316117541375 21731228 192 18337954613749522747 22182937 141 18124318465043087704 23227448 37 18343020025749465933 23419403 2 12984105749929363142 23558518 356 18193555803192703111 23559900 14 18193839246076669147 350125 39 18193564582147755175 474 4 18341891900685599241 49207404 50 18191889979200206777 5048184 11 18197500833828479901 5939293 188 18412542085538498228 81228 2 17464257505789863746 9981440 41 17769358754498949416 > <PUBCHEM_SHAPE_MULTIPOLES> 420.2 7.69 4.09 1.2 8.53 1.17 0.02 -5.15 1.74 -3.02 0.68 0.45 0.36 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.948 > <PUBCHEM_SHAPE_VOLUME> 232.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064044 (Prolyl-Tryptophan)
