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Showing structure for BMDB0001429 (Phosphate)
1004 -OEChem-09032120033D 8 7 0 0 0 0 0 0 0999 V2000 0.0936 -0.0002 -0.0071 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -0.8650 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -0.5569 1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 1.4936 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -0.0714 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -0.8815 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 -0.5509 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 2.0806 -0.8567 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 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1004 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 1.51 2 -0.77 3 -0.77 4 -0.77 5 -0.7 6 0.5 7 0.5 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 000003EC00000001 > <PUBCHEM_MMFF94_ENERGY> -41.7841 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.448 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 12553462285593591717 21015797 1 14110500269420899072 5943 1 14324972085540028419 > <PUBCHEM_SHAPE_MULTIPOLES> 83.27 1.17 1.13 1.12 0.61 0.44 0.18 -0.06 -0.04 -0.31 -0.14 -0.33 -0.38 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 134.16 > <PUBCHEM_SHAPE_VOLUME> 58.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001429 (Phosphate)