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Showing structure for FDB011167 (2,6-Pyridinedicarboxylic acid)
10367 -OEChem-09042105123D 17 17 0 0 0 0 0 0 0999 V2000 -2.1397 1.9301 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.9301 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 0.1244 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 0.1246 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5215 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -0.1913 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.1912 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -1.5759 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -1.5758 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 0.5887 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 0.5885 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -2.1175 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -2.1174 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -3.3596 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 2.4465 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 2.4462 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10367 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 -0.15 11 0.63 12 0.63 13 0.15 14 0.15 15 0.15 16 0.5 17 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.62 6 0.4 7 0.4 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 3 11 anion 3 2 4 12 anion 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0000287F00000001 > <PUBCHEM_MMFF94_ENERGY> 30.9061 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.742 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18411699842225003366 100427 49 16826437523513550727 13380535 76 18410572889935290855 14325111 11 18410573967976876193 15775835 57 18410859858174731360 16945 1 18410575084663325766 20871998 184 18054799643459689847 21028194 46 18335423469231328557 21040471 1 18410575093385135654 21524375 3 18410572885645338470 23235685 24 18410849962570022918 23402539 116 18270668857273923333 23402655 69 18197201565556305133 23526114 1 18123188996013257774 23552423 10 18194962929384540075 23559900 14 18272377503825630892 2748010 2 18051413169014980783 305870 269 18262514767315313674 5084963 1 18131350812549460832 528862 383 18261948531664652627 528886 8 18411132545775020074 6333449 129 18340204218919478159 7364860 26 18126003767287174063 > <PUBCHEM_SHAPE_MULTIPOLES> 218.5 4.44 2.11 0.58 0 0.39 0 -1.98 0.01 0 0 0 0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 463.933 > <PUBCHEM_SHAPE_VOLUME> 120.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011167 (2,6-Pyridinedicarboxylic acid)