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Showing structure for LMDB00142 (2-Methyl-3-hydroxybutyric acid)
160471 -OEChem-10221911383D 18 17 0 1 0 0 0 0 0999 V2000 1.6329 0.3339 -1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 -0.9667 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 -0.1307 -1.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.4858 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3628 0.0072 0.3318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2478 1.9913 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -1.5000 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.2208 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 0.2352 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 0.5183 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 2.2943 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 2.3018 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 2.5454 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -1.8401 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -1.7716 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 -2.0518 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 1.2972 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.4135 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160471 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 12 24 8 21 23 22 1 18 5 3 15 10 6 16 17 9 13 14 7 19 4 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 17 0.4 18 0.5 2 -0.65 3 -0.57 4 0.06 5 0.28 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 hydrophobe 3 2 3 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 000272D700000002 > <PUBCHEM_MMFF94_ENERGY> 9.8722 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.507 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18342731935980027490 21040471 1 17407687216060459520 24536 1 18189047616698061194 29004967 10 18339356469547346939 5943 1 13929017603355361952 > <PUBCHEM_SHAPE_MULTIPOLES> 147.03 2.16 1.58 1.06 0.44 0.54 -0.29 -0.8 -0.02 -0.27 0.35 -0.06 -0.03 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 273.277 > <PUBCHEM_SHAPE_VOLUME> 92.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00142 (2-Methyl-3-hydroxybutyric acid)