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Showing structure for FDB022992 (N-Methyl-D-aspartic acid)
22880 -OEChem-09032120283D 19 18 0 1 0 0 0 0 0999 V2000 -0.9381 1.8365 -0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -0.3698 0.7669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 1.1379 1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0834 0.4808 -1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -1.3448 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 -0.4911 -0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7798 -1.0855 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 0.8841 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 -0.8156 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.2327 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -0.4163 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -2.0842 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -1.1773 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -2.2822 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 -1.5466 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -0.6482 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 0.1064 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 2.7237 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.1720 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 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 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22880 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 14 3 9 10 13 7 6 20 15 18 2 17 12 4 8 11 19 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.65 10 0.66 14 0.36 18 0.5 19 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.9 6 0.33 7 0.06 8 0.66 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000596000000001 > <PUBCHEM_MMFF94_ENERGY> 12.0229 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17988635345804817971 12897270 3 18335986445017948374 14128692 85 18125165085070916047 18185500 45 18263088854166386830 20653085 51 16153702094494785911 21040471 1 18052546465008559336 23552423 10 18262806150829432206 24536 1 17631450051605322878 5084963 1 18338521841770101606 > <PUBCHEM_SHAPE_MULTIPOLES> 177.34 3.65 1.48 0.99 0.76 0.42 0.1 -1 -0.2 -0.7 0 0.15 0.31 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 338.188 > <PUBCHEM_SHAPE_VOLUME> 108.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022992 (N-Methyl-D-aspartic acid)