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Showing structure for FDB001136 (D-Xylose)
644160 -OEChem-10171917233D 20 19 0 1 0 0 0 0 0999 V2000 0.5881 1.7292 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 1.4233 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 -0.9055 -1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -1.0951 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.2078 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 0.5579 0.3548 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3316 0.2743 -0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0644 -0.6007 0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9992 -0.9135 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -0.2622 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.8152 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 0.1030 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -1.4953 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 -0.7218 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4453 -1.8457 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 1.5275 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -0.0671 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 1.2046 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -1.7123 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 -1.2843 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 644160 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 3 19 11 7 15 17 22 21 16 4 8 18 14 2 5 6 13 9 10 12 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.45 16 0.4 17 0.06 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 -0.68 5 -0.57 6 0.28 7 0.28 8 0.34 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0009D44000000001 > <PUBCHEM_MMFF94_ENERGY> 14.4075 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18130788996652177778 10857977 72 18340475725350740216 11062470 55 16443059508651140394 12932764 1 17313383362382318208 14128692 85 18336550520184105800 14325111 11 18410853235825745514 20201158 50 18411135848842533235 20711978 1 18336545027306056037 21040471 1 17975416806752155753 23552423 10 18186241718663301386 29004967 10 18060421291772099554 5084963 1 18272650194327988450 75552 356 18408321068656890042 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 4.5 1.35 0.8 0.3 0.46 -0.09 -1.23 0.3 -0.6 -0.08 0.23 -0.14 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 331.398 > <PUBCHEM_SHAPE_VOLUME> 108.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001136 (D-Xylose)