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Showing structure for BMDB0062247 (Leucyl-Tryptophan)
329275 -OEChem-09042101443D 46 47 0 1 0 0 0 0 0999 V2000 1.2115 0.1471 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -2.4025 1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -4.1443 0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -0.5800 0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 2.6669 -0.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -0.4598 -1.5023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 2.1178 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 1.1564 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 1.6960 -0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4374 -1.9336 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9796 -2.2430 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 -1.3143 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 0.3558 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.0988 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0437 1.0184 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 1.6169 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 0.4267 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 -1.5246 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -2.9389 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 0.6213 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 1.6412 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.8377 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 2.3378 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 2.1981 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 3.1227 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.1666 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.6803 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -2.0519 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -2.2003 1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -3.2766 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -0.3325 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.4226 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 0.5067 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 1.9960 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 0.9019 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 1.7036 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 2.5938 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -2.3247 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -0.3407 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3233 2.4355 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 3.5926 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 0.2466 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 2.0314 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 2.3973 2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 3.2846 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -3.0863 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 46 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 38 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 329275 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 504 162 5 193 218 493 6 415 109 13 131 175 96 294 115 446 492 90 174 21 1 56 83 103 53 413 423 129 369 55 22 485 514 61 378 180 112 350 14 50 202 38 256 3 121 10 460 306 227 327 424 216 94 9 63 58 70 41 331 353 2 333 458 11 486 45 74 173 35 186 291 443 188 309 60 59 89 68 98 273 66 402 49 82 426 39 229 235 44 287 142 422 159 48 347 26 128 165 358 118 136 205 233 166 104 28 31 122 392 77 417 143 100 431 146 513 226 27 465 276 91 380 111 19 323 47 436 489 37 482 8 483 382 343 141 445 311 274 480 15 425 285 219 17 472 500 158 7 210 64 134 232 428 147 138 79 114 438 411 385 508 262 62 160 410 501 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.36 11 0.18 12 -0.18 13 0.57 17 -0.15 18 -0.3 19 0.66 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 31 0.37 38 0.15 39 0.27 4 -0.73 40 0.36 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.99 6 0.03 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 19 anion 3 8 15 16 hydrophobe 5 6 12 14 17 18 rings 6 14 17 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0005063B00000004 > <PUBCHEM_MMFF94_ENERGY> 33.9021 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.048 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18040998393414215482 10708813 3 18411131437821092368 11370993 144 14346335906011745372 11640471 11 18343305829779014577 121448 382 18129096891069430283 12788726 201 17614844449967529906 13140716 1 18263088716901864179 13464514 151 18341341019606266614 13583140 156 16805884133870859736 14251764 38 17631165462788880024 14466204 15 18410565198202959800 14790565 3 18334300907258542940 17980427 23 17485907658676673059 192875 21 18198335367501456117 20510252 161 17833554878541488987 20739085 24 18187646856575820612 23419403 2 17534612712372555406 23557571 272 17345758619780237999 23559900 14 16986874523812451262 352729 6 17975981186856197542 469060 322 18192450764611398065 474 4 18336260154614835626 6034566 193 17679038225263956436 9981440 41 18338509841352175379 > <PUBCHEM_SHAPE_MULTIPOLES> 440.78 8.41 3.78 1.45 5.52 3.01 -0.07 -6.21 0.1 0.96 -0.75 -0.42 -0.25 -1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 921.175 > <PUBCHEM_SHAPE_VOLUME> 250.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062247 (Leucyl-Tryptophan)
