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Showing structure for FDB000557 ((±)-Alanine)
602 -OEChem-10111922063D 13 12 0 1 0 0 0 0 0999 V2000 1.4573 -1.0438 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 1.1165 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 1.1507 0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 -0.1136 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3345 -1.2000 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.0903 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -0.3737 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.1695 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -1.3127 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -0.9797 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 1.0420 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 1.3875 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -0.9341 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 602 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.65 11 0.36 12 0.36 13 0.5 2 -0.57 3 -0.99 4 0.33 6 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 6 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000025A00000001 > <PUBCHEM_MMFF94_ENERGY> 1.5212 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 10810435145306950879 16714656 1 17834121844547885910 20096714 4 18336274448292194721 21015797 1 9294747371048054674 21040471 1 18199189481819369609 24536 1 17822010959911299856 29004967 10 17974853083746877907 5943 1 9765632475707704811 > <PUBCHEM_SHAPE_MULTIPOLES> 106.76 1.92 1.35 0.68 0.03 0.06 -0.01 -0.14 -0.16 -0.16 -0.03 -0.04 -0.03 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 193.798 > <PUBCHEM_SHAPE_VOLUME> 68.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000557 ((±)-Alanine)