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Showing structure for FDB030360 (2-phosphoglycolate)
529 -OEChem-03112019293D 14 13 0 0 0 0 0 0 0999 V2000 1.7610 -0.0851 0.0064 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -0.5104 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 0.9537 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 0.8685 -1.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -1.2308 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 0.8781 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 -1.2916 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 0.5136 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -0.0960 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 1.1453 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 1.1046 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 1.3034 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 1.1897 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 0.5073 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 529 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 1.51 12 0.5 13 0.5 14 0.5 2 -0.55 3 -0.77 4 -0.77 5 -0.7 6 -0.65 7 -0.57 8 0.34 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 9 anion 4 1 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000021100000001 > <PUBCHEM_MMFF94_ENERGY> -25.0234 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.616 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18268140032275335273 12932741 1 17775007916092795173 12932764 1 18131075977845494719 14325111 11 18410855473108100171 14390081 3 18201715163355597057 23552423 10 18186521007607458699 29004967 10 16128661846648281062 3248919 1 18040992990171264003 5084963 1 18334295348836871970 > <PUBCHEM_SHAPE_MULTIPOLES> 153.85 4.61 1.16 0.86 1.47 0.18 -0.03 0.28 0.02 -0.06 0.02 -0.58 -0.28 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 276.419 > <PUBCHEM_SHAPE_VOLUME> 99.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030360 (2-phosphoglycolate)