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Showing structure for FDB022790 (2,3-Diaminopropionic acid)
97328 -OEChem-09032120143D 15 14 0 1 0 0 0 0 0999 V2000 -0.9247 1.5094 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.0566 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 -1.9450 0.3094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 0.9972 -0.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -0.5726 0.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5265 -0.3760 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 0.3303 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 -0.3921 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -0.5905 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -1.0626 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 -2.1000 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 -2.5967 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 1.0822 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.2112 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 2.0912 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 7 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 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 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 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 97328 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 3 2 9 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.65 11 0.36 12 0.36 13 0.36 14 0.36 15 0.5 2 -0.57 3 -0.99 4 -0.99 5 0.33 6 0.27 7 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 1 2 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00017C3000000001 > <PUBCHEM_MMFF94_ENERGY> 1.9555 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 14450578069209847826 18185500 45 17836357151402038531 20096714 4 18195536886996210760 21040471 1 18335423465152554652 23552449 1 18051132793876919508 24536 1 18412552028408679548 29004967 10 11815599904985684630 5943 1 15335201677092359683 > <PUBCHEM_SHAPE_MULTIPOLES> 122.36 2.07 1.54 0.78 0.57 0.39 0.04 -0.66 0.44 -0.04 -0.29 -0.18 -0.03 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 223.954 > <PUBCHEM_SHAPE_VOLUME> 77.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022790 (2,3-Diaminopropionic acid)