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Showing structure for BMDB0063828 (Cysteinyl-Arginine)
9835322 -OEChem-09042101373D 37 36 0 1 0 0 0 0 0999 V2000 -0.7872 3.1217 -0.9753 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -2.6929 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 0.9119 1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -3.8729 0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -0.4520 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 1.5030 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 0.4753 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 0.1835 -0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 2.0857 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 -1.4457 0.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5982 -1.1246 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2646 -1.1258 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -0.8408 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 1.5473 -0.4315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2031 0.6625 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -2.7983 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 3.0001 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.8622 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -1.4889 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -1.8637 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 -0.1483 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 -2.0962 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -0.3683 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.5671 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -1.6233 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -0.8609 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 1.1470 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 3.4406 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 3.6109 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 2.0890 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 0.5548 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -3.5693 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 4.4548 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 0.5879 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -0.7348 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 2.4072 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 2.7033 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 13 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9835322 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 516 318 429 290 141 308 6 11 426 642 109 281 529 272 227 433 134 604 451 70 98 38 525 205 94 446 92 25 68 5 280 508 644 139 287 18 369 538 88 22 219 99 242 464 527 155 233 115 175 39 154 286 501 31 383 249 211 547 314 322 34 151 142 84 517 128 499 51 367 138 608 47 42 179 181 475 349 66 13 488 639 177 221 251 370 52 23 543 120 146 198 48 136 118 76 457 359 28 53 60 49 473 19 33 114 554 336 432 509 339 20 43 29 397 180 302 3 24 59 30 15 7 17 27 12 1 83 237 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.41 10 0.36 13 0.25 14 0.33 15 0.57 16 0.66 17 0.23 18 0.55 2 -0.65 24 0.37 3 -0.57 30 0.36 31 0.36 32 0.5 33 0.18 34 0.4 35 0.4 36 0.4 37 0.4 4 -0.57 5 -0.73 6 -0.99 7 -0.7 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 3 2 4 16 anion 4 7 8 9 18 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0096133A00000002 > <PUBCHEM_MMFF94_ENERGY> 31.979 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.861 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 17904210574835097964 13134695 92 16965756045275184903 14123255 52 18337670802263104270 14466204 15 17614837419111107346 17134986 127 18194961829561825503 18186145 218 18057054505648061594 20645477 56 18341344348248261714 21524375 3 18192437372365733459 22182937 141 18343028812693553264 23227448 37 18340768246836058796 23402539 116 18341326816160410071 23557571 272 18199477721707110358 3187 122 17832968813253559080 3524813 1 18337952294726373368 621550 34 18048054986448948113 7364860 26 17544475250153749055 81228 2 18195828459557631155 > <PUBCHEM_SHAPE_MULTIPOLES> 331.77 7.81 4.23 1.02 9.29 1.66 -0.11 -6.2 -0.44 -2.59 0.7 -0.29 -0.07 0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 631.27 > <PUBCHEM_SHAPE_VOLUME> 204.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063828 (Cysteinyl-Arginine)
