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Showing structure for BMDB0062541 (4-Oxoproline)
25200726 -OEChem-12262200213D 15 15 0 1 0 0 0 0 0999 V2000 -2.9174 -0.7494 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -0.3568 1.2772 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7423 -0.1024 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 1.2890 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 0.0992 -0.5125 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5301 -1.0234 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.2335 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -0.2458 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -0.1439 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 0.2807 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.5377 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -1.7411 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 1.6916 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 1.6923 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 2.1421 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M CHG 1 2 -1 M END > <PUBCHEM_COMPOUND_CID> 25200726 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 15 0.36 2 -0.9 3 -0.9 4 -0.9 5 0.16 6 0.06 7 0.33 8 0.45 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0180885600000001 > <PUBCHEM_MMFF94_ENERGY> 11.9712 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.574 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18272079522170977403 15310529 11 16805316704202946327 16714656 1 18341900692214674431 20645464 45 17631716228003594426 21040471 1 17979917107712871573 23552333 60 17458336442648025600 23552423 10 18043533815366791522 29004967 10 16056884598153050902 369184 2 18340193129202935785 5084963 1 17917717893716499822 > <PUBCHEM_SHAPE_MULTIPOLES> 162.63 3.53 1.13 0.82 0.26 0.23 0.12 -0.58 -0.07 -0.53 0.02 0.46 -0.05 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 330.885 > <PUBCHEM_SHAPE_VOLUME> 95.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062541 (4-Oxoproline)