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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004256: Ethyl chloroformate
10928 -OEChem-10091907333D 11 10 0 0 0 0 0 0 0999 V2000 2.2696 -1.0188 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -0.4608 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 1.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 0.4094 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 0.1357 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 1.0431 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 1.0435 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 0.2213 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 -1.0705 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -1.0708 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10928 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 4 5 9 2 7 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.21 2 -0.43 3 -0.57 4 0.28 6 0.93 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002AB000000001 > <PUBCHEM_MMFF94_ENERGY> 4.0735 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9294990376277021058 20096714 4 18340207517364703657 23552449 11 18336533976138828426 29004967 10 18411699846667514226 5460574 1 9223227446796729634 > <PUBCHEM_SHAPE_MULTIPOLES> 113.61 3.6 1.12 0.59 1.06 0.21 0 -1.14 0 -0.47 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 193.674 > <PUBCHEM_SHAPE_VOLUME> 76.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004256: Ethyl chloroformate