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Showing structure for BMDB0063801 (Asparaginyl-Phenylalanine)
18218184 -OEChem-09042101363D 37 37 0 1 0 0 0 0 0999 V2000 0.9921 0.6347 1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -3.1236 -0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -3.8422 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 -0.5563 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.6008 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 2.2512 -1.4811 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 1.1666 1.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -1.4802 -0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9316 -1.3674 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 1.1576 -0.9116 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6814 -0.1364 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1033 0.3917 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.7269 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -2.9243 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -0.2114 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 1.0433 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 0.6454 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 0.9249 1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 2.1797 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 2.1205 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -1.2228 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 -1.3690 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -2.2484 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 0.5028 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -0.7467 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 2.3115 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 2.3976 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -1.1372 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 1.0989 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.8762 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 2.8524 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 0.8791 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 3.1106 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 3.0053 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -4.0665 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 2.1645 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 0.5594 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 35 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18218184 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 204 11 69 216 85 155 34 472 81 10 120 311 531 8 415 218 492 62 12 532 17 87 365 418 153 471 38 41 332 315 49 459 228 2 313 127 152 78 35 497 54 462 9 306 397 42 240 464 21 230 23 254 26 232 441 209 75 134 16 6 97 25 73 19 190 31 378 173 57 30 109 4 48 116 92 443 200 411 259 145 285 233 154 3 24 51 143 50 105 296 192 74 32 395 96 104 65 524 454 528 206 18 356 440 513 238 125 36 5 324 256 242 344 148 236 7 258 107 71 139 226 515 318 167 115 323 369 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 10 0.33 11 -0.14 12 0.57 13 0.06 14 0.66 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.65 20 -0.15 25 0.37 28 0.15 29 0.15 3 -0.57 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.5 36 0.37 37 0.37 4 -0.57 5 -0.73 6 -0.99 7 -0.8 8 0.36 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 14 anion 6 11 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0115FCC800000001 > <PUBCHEM_MMFF94_ENERGY> 39.4832 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18189897509000300370 11725454 13 17346589816163657832 12422481 6 18046319974195771578 12500047 106 18270954765200254216 12788726 201 17686069687590659474 13140716 1 18265614290742038539 13544592 145 18271815592847983590 14251751 93 18409162233891571139 15042514 8 18048037655781706843 15309172 13 18335138708936971981 15842332 3 17680434643490550972 18186145 218 18272942600254923772 18222031 100 11602825738998926649 19784866 9 18270965618113177977 20671657 1 18124605184760390311 20739085 24 18117285761513403692 21033648 29 18341599426314287048 212916 134 18272075115734985632 21524375 3 18343021120760755215 21731228 192 18410295821810888031 23184049 59 18333447625704257036 23402539 116 18126838537616258159 23419403 2 16541814073982161435 23598291 2 17824823579981204934 305870 269 18410854317962474591 3091708 16 9193532940650489035 352729 6 18193003844324258567 58807428 26 18408885109547906747 633830 44 18131069290534072356 6992083 37 18042399299908203132 7226269 152 17989484113548357872 7364860 26 18196095430582276815 79837 15 18336549412141280787 81228 2 17763732591985883587 9862522 239 18189315931747498492 > <PUBCHEM_SHAPE_MULTIPOLES> 373.17 8.38 3.44 1.16 3.98 3.57 -0.04 -6.33 -3.2 -0.38 0.42 -0.1 -0.4 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 764.429 > <PUBCHEM_SHAPE_VOLUME> 213 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063801 (Asparaginyl-Phenylalanine)
