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Showing structure for CDB005519 (Pyridin-3-ylmethanediamine)
20437977 -OEChem-12282221123D 18 18 0 0 0 0 0 0 0999 V2000 -2.4135 0.1417 -1.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 0.1437 1.1941 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -1.0881 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 -0.4023 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -0.1697 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 1.1193 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -1.2301 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 1.3059 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.1795 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -1.4810 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 1.9899 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -2.2603 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -0.0751 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -0.3362 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -0.2178 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 1.1565 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 2.3015 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 0.2710 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20437977 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.99 11 0.15 12 0.15 13 0.36 14 0.36 15 0.36 16 0.36 17 0.15 18 0.15 2 -0.99 3 -0.62 4 0.68 5 -0.14 6 -0.15 7 0.16 8 -0.15 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0137DBD900000001 > <PUBCHEM_MMFF94_ENERGY> 17.6081 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.512 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17023190482449904745 16945 1 18410573989757654788 18185500 45 18273493485386695514 21040471 1 18194682807259094208 29004967 10 18260271840972490896 5084963 1 18190739932496660643 > <PUBCHEM_SHAPE_MULTIPOLES> 170.27 3.47 1.26 0.85 0.9 0 0 -0.12 0 -0.62 0 0.62 -0.06 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 347.172 > <PUBCHEM_SHAPE_VOLUME> 97.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005519 (Pyridin-3-ylmethanediamine)