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Showing structure for FDB012031 (4,4-Dimethoxy-2-butanone)
228548 -OEChem-09042105423D 21 20 0 0 0 0 0 0 0999 V2000 -1.0597 -1.0609 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 1.2109 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 0.5579 1.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 -0.1192 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 -0.0878 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.2812 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 0.2977 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.3905 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 1.3108 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -0.4045 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 0.6726 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -1.0507 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 0.5757 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 1.0307 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -0.6972 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 -2.6600 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 -3.0639 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -2.5283 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 0.7141 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 0.9931 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 2.3578 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 228548 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 2 24 9 13 29 12 23 5 17 22 15 30 27 10 4 21 26 3 18 25 1 20 16 28 14 6 31 19 8 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.56 2 -0.56 3 -0.57 4 0.56 5 0.06 6 0.45 7 0.06 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00037CC400000007 > <PUBCHEM_MMFF94_ENERGY> 17.3217 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.264 > <PUBCHEM_SHAPE_FINGERPRINT> 20653085 51 16917064464511486673 21040471 1 18409729525909099173 21930827 45 18342451569041354994 23235685 24 18410008793288755805 24536 1 18193818539501011564 29004967 10 17346051077130794622 5084963 1 18272644610970977085 528862 383 17899408688736541554 > <PUBCHEM_SHAPE_MULTIPOLES> 167.61 3.41 1.77 0.92 1.27 1.29 -0.03 -1.56 -0.09 -1.24 -0.19 0.2 -0.05 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 305.646 > <PUBCHEM_SHAPE_VOLUME> 107.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012031 (4,4-Dimethoxy-2-butanone)