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Showing structure for CDB005388 (3-Ethyl pyridine)
10823 -OEChem-09042102213D 17 17 0 0 0 0 0 0 0999 V2000 1.4970 -1.2115 0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 -0.0100 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 0.0131 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.0280 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 1.2156 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -1.1625 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 1.2061 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -0.0228 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 0.8614 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.8861 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -0.9121 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9225 -0.0447 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.8589 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 2.1651 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -2.1326 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 2.1312 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 -0.0847 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10823 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 14 0.15 15 0.15 16 0.15 17 0.15 2 0.14 3 -0.14 5 -0.15 6 0.16 7 -0.15 8 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 4 hydrophobe 6 1 3 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00002A4700000001 > <PUBCHEM_MMFF94_ENERGY> 15.5745 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17749388208628526873 21040471 1 18195241350417872812 23552423 10 17972322811175603494 29004967 10 18260547809743144705 5084963 1 18270952557149201005 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 3.32 1.3 0.74 1.75 0.01 0.02 -0.04 0.63 -0.56 -0.02 0.26 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 322.468 > <PUBCHEM_SHAPE_VOLUME> 93.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005388 (3-Ethyl pyridine)