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Showing structure for FDB030432 (3-hydroxypropionate)
68152 -OEChem-09232116023D 12 11 0 0 0 0 0 0 0999 V2000 -1.8431 0.3169 -0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -0.5663 -0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.2542 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 -0.8839 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -0.1794 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 0.0585 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -1.2985 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -1.6998 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 0.6619 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -0.8794 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 0.7537 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 0.0542 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68152 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 2 8 5 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 11 0.4 12 0.5 2 -0.65 3 -0.57 4 0.06 5 0.28 6 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 6 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00010A3800000001 > <PUBCHEM_MMFF94_ENERGY> 2.5022 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 11458717148156153066 16714656 1 17386303059182671351 20096714 4 18334289890086367681 21040471 1 17603854586059765131 24536 1 18130224964298335403 29004967 10 18202293480543747802 5943 1 14492981229114141370 > <PUBCHEM_SHAPE_MULTIPOLES> 105.87 2.28 1 0.81 0.23 0.08 0.05 0.05 0.45 -0.14 -0.11 0.11 0.03 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 190.8 > <PUBCHEM_SHAPE_VOLUME> 68.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030432 (3-hydroxypropionate)