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Showing structure for T3D4346: Beta-Alanine
239 -OEChem-03112019493D 13 12 0 0 0 0 0 0 0999 V2000 -2.0404 0.9037 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -1.2480 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 0.2249 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 0.6014 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.4344 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -0.0476 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 1.2200 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.2475 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -1.0905 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.0680 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 0.7921 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -0.4788 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 0.5104 0.0169 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 5 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 4 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> 239 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 7 2 4 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 11 0.36 12 0.36 13 0.5 2 -0.57 3 -0.99 4 0.06 5 0.27 6 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <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> 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> 000000EF00000001 > <PUBCHEM_MMFF94_ENERGY> -1.5184 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.428 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295021158086085414 14390081 3 18273208712176087384 16714656 1 18335422331091414445 20096714 4 18335984185812272993 21040471 1 18338517417684624941 29004967 10 17274829073064254722 5460574 1 9223229645872667748 > <PUBCHEM_SHAPE_MULTIPOLES> 106.76 3.06 1.01 0.57 1.37 0.15 0 -0.3 -0.01 -0.42 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 190.619 > <PUBCHEM_SHAPE_VOLUME> 69.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4346: Beta-Alanine