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Showing structure for CDB005113 (Phosphohydroxypyruvic acid)
105 -OEChem-03112022403D 16 15 0 0 0 0 0 0 0999 V2000 -2.4921 -0.0226 -0.0049 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -0.6076 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.9989 -1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 0.9624 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.0636 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -1.6629 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.4268 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 1.5890 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 0.3054 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -0.4474 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 0.3752 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 0.9227 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 0.9314 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 1.4305 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.3776 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 0.0773 -0.0283 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 9 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 105 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 8 4 10 11 2 6 7 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 1.51 10 0.51 11 0.72 14 0.5 15 0.5 16 0.5 2 -0.55 3 -0.77 4 -0.77 5 -0.7 6 -0.57 7 -0.65 8 -0.57 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 11 anion 4 1 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000006900000001 > <PUBCHEM_MMFF94_ENERGY> -19.3922 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17894633673256714070 10857977 72 16660652859861766397 11062470 55 10809337849697611814 12932764 1 18041001695917018235 14325111 11 18410855486050933378 14390081 3 18260824899568873605 18186145 218 18413112753600722476 190213 19 17917711296699435236 21028194 46 18334576875516694494 3248919 1 18059850619509788359 8030462 33 17631722790608023491 > <PUBCHEM_SHAPE_MULTIPOLES> 189.14 6.19 1.3 0.81 0.01 0.03 0.01 -0.1 -0.02 -0.24 -0.01 0.63 -0.25 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 353.389 > <PUBCHEM_SHAPE_VOLUME> 117.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005113 (Phosphohydroxypyruvic acid)