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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM004226: HCFC-121
61105 -OEChem-10091907323D 8 7 0 0 0 0 0 0 0999 V2000 -1.5478 1.4443 -0.4366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 -1.4441 -0.4364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7252 -1.4435 -0.0385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 1.4434 -0.0383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 0.0001 1.4243 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.0000 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -0.0002 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 0.0000 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61105 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.34 6 0.92 7 0.58 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0000EEB100000001 > <PUBCHEM_MMFF94_ENERGY> 5.5418 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 17967802838895186225 16714656 1 17760644767986834406 20096714 4 18190178988293233037 21040471 1 18265894644531474204 23552333 60 18200600318404579835 23552423 10 18335137622078228542 24536 1 18266437906386355188 29004967 10 17974292328447859163 5084963 1 17984994936189012644 5943 1 7918091511288369771 > <PUBCHEM_SHAPE_MULTIPOLES> 144.26 2.47 1.92 0.91 0.3 0 0.23 0 -0.26 0.07 -0.23 -0.12 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 232.284 > <PUBCHEM_SHAPE_VOLUME> 103.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004226: HCFC-121