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Showing structure for FDB027954 (O-Phosphothreonine)
3246323 -OEChem-09042100023D 22 21 0 1 0 0 0 0 0999 V2000 -2.2762 -0.1134 -0.0579 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.3247 0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -1.8825 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8281 0.9345 1.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -1.5124 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -0.6405 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 0.2766 -1.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.5833 0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 0.7802 0.2115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5598 0.4301 0.7468 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1695 1.1885 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -0.7197 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 1.6108 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 0.1376 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 1.8191 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 1.7945 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 0.3191 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 1.3776 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 2.3793 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -2.6223 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 1.2681 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -1.6788 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3246323 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 8 5 3 4 10 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 1.51 10 0.33 12 0.66 18 0.36 19 0.36 2 -0.55 20 0.5 21 0.5 22 0.5 3 -0.65 4 -0.77 5 -0.77 6 -0.57 7 -0.7 8 -0.99 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 3 6 12 anion 4 1 4 5 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 003188F300000001 > <PUBCHEM_MMFF94_ENERGY> -14.8412 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.767 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18187363195075673566 12932764 1 17894345566586786865 15310529 11 17846499283175335825 16945 1 18337667508144553136 18511873 20 17631175177898504913 20201158 50 18336819797564699434 20279233 1 18187631510109013349 20645477 70 18130498691386354343 20711985 344 17315340441250391660 20715346 28 18334568088018953117 23402539 116 17022902333447593422 23552423 10 18409732876041612329 29004967 10 18334007302613075936 3248919 1 18270950319350031121 5084963 1 18187366583852310291 8030462 33 18060413646878187537 > <PUBCHEM_SHAPE_MULTIPOLES> 210.61 4.86 1.53 1.09 1.02 0.3 -0.23 0.84 0.11 -0.38 0.05 0.34 -0.33 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 391.954 > <PUBCHEM_SHAPE_VOLUME> 132.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB027954 (O-Phosphothreonine)