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Showing structure for FDB023903 (D-Glucurono-6,3-lactone)
2724333 -OEChem-09032121163D 20 21 0 1 0 0 0 0 0999 V2000 0.8112 0.2430 1.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -0.5958 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 1.1473 -0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 1.5220 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -1.8976 0.7128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -1.3334 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 0.5053 -0.8795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0486 0.9536 0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7365 0.0313 -0.7499 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4804 0.5116 0.6993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7781 -0.5079 0.6723 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6370 -0.5795 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 1.2835 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 2.0258 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.7129 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 0.1390 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.3687 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.8170 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 1.1806 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8556 -2.0975 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724333 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 10 0.34 11 0.56 12 0.66 18 0.4 19 0.4 2 -0.43 20 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 0.28 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 11 rings 5 2 7 8 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 002991ED00000001 > <PUBCHEM_MMFF94_ENERGY> 20.8872 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.436 > <PUBCHEM_SHAPE_FINGERPRINT> 12326174 3 17167854240991959154 12423570 1 8167185492398399482 13024252 1 14279682171185224394 14128692 85 18337389332009025098 16945 1 17987521592118028052 21040471 1 17773322223044212217 21922407 69 18334293175541215769 23552423 10 18335983073373772654 29004967 10 16805610260817210988 5084963 1 14836115580917683037 > <PUBCHEM_SHAPE_MULTIPOLES> 211.74 3.21 1.42 1.16 0.48 0.26 0.05 -0.01 -0.26 0.19 0.12 -0.32 0 -0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 454.194 > <PUBCHEM_SHAPE_VOLUME> 117.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023903 (D-Glucurono-6,3-lactone)