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Showing structure for CDB005409 (3,5-Dimethylpyridine)
11565 -OEChem-10091910283D 17 17 0 0 0 0 0 0 0999 V2000 0.0000 1.7555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -0.3418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 1.0429 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 1.0428 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.1269 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 -0.4532 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -1.2955 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -1.9912 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -1.9920 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.4537 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 -1.2940 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 1.6436 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 1.6435 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11565 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.62 16 0.15 17 0.15 2 -0.14 3 -0.14 4 -0.15 5 0.14 6 0.14 7 0.16 8 0.16 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 1 2 3 4 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> 00002D2D00000001 > <PUBCHEM_MMFF94_ENERGY> 18.3064 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340190939038802826 14128692 85 18411426124064529422 16714656 1 18194969530501146358 18185500 45 18410011035203492971 21040471 1 17041761461260335429 23552423 10 18188216386108149894 241688 4 18409448055180058680 2748010 2 18410851066382029332 29004967 10 18264208178520419403 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 2.94 1.64 0.61 0 0.47 0 -1.38 0 0 0 0 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 325.749 > <PUBCHEM_SHAPE_VOLUME> 92.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005409 (3,5-Dimethylpyridine)