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Showing structure for CDB005251 ((S)-2-Acetolactate)
440878 -OEChem-03122001473D 17 16 0 1 0 0 0 0 0999 V2000 -0.0946 0.4197 1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 0.3354 -0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.3262 -1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.6737 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 0.4550 0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0432 1.9219 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.2373 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -0.2358 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -1.6590 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 2.4737 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 2.0319 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 2.4169 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 -2.0298 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -1.6969 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -2.2977 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 1.0363 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -0.7747 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440878 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 11 15 3 16 8 10 13 5 6 12 9 4 1 14 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 16 0.4 17 0.5 2 -0.57 3 -0.65 4 -0.57 5 0.4 7 0.45 8 0.66 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006BA2E00000002 > <PUBCHEM_MMFF94_ENERGY> 11.9995 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.516 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11477742208194429592 137420 1 11159567264104197801 18185500 45 18343300374906927966 20653091 64 17700964694275907619 24536 1 18042674018811633910 29004967 10 18335424594480988352 5943 1 11282657616619531089 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 2.29 1.5 1.17 0.25 0.38 0.07 -0.81 -0.37 0.18 0.06 -0.26 0 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 312.666 > <PUBCHEM_SHAPE_VOLUME> 98.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005251 ((S)-2-Acetolactate)