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Showing structure for FDB021974 (3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid)
12313370 -OEChem-09232116223D 18 17 0 1 0 0 0 0 0999 V2000 -1.5581 1.3477 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.5001 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -0.2479 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -0.4321 -0.7460 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3699 -0.0658 -0.2270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3068 -1.9351 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.4153 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 0.2485 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.0758 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -0.5560 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 -2.3544 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -2.1529 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -2.4674 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.4859 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 -0.1277 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.1393 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 1.5810 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.9358 0.1927 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> 12313370 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 8 2 7 6 1 5 4 > <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> 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> 00BBE31A00000003 > <PUBCHEM_MMFF94_ENERGY> 9.9824 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.506 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12019779042322726991 18185500 45 17545306944653044662 20096714 4 18339078301843322436 21040471 1 18130784602779204310 24536 1 18337962181656043057 29004967 10 18052277097465768726 5084963 1 17989207070307716774 5943 1 16116055756973338838 > <PUBCHEM_SHAPE_MULTIPOLES> 147.03 2.1 1.57 1.08 0.26 0.41 0.3 -0.57 0.48 -0.26 -0.47 0.1 0.09 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 273.608 > <PUBCHEM_SHAPE_VOLUME> 92.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021974 (3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid)