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Showing structure for CDB000230 (sec-Butylamine)
2724537 -OEChem-12282219433D 16 15 0 1 0 0 0 0 0999 V2000 0.6035 1.3908 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 0.0158 0.3372 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7604 -0.6751 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -0.7531 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 0.0217 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 0.0373 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -0.7435 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 -1.7050 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.2875 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.7923 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 -1.7830 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.1466 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 1.0055 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -0.5762 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 1.8164 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 1.9503 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724537 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.99 15 0.36 16 0.36 2 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 002992B900000002 > <PUBCHEM_MMFF94_ENERGY> -5.4721 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9151163264389739450 16714656 1 18268997483693751734 20096714 4 18267024036436573865 21015797 1 8860181931572630898 24536 1 18266444593866810203 29004967 10 18334861593120036242 5460574 1 9007055768531816915 5943 1 9635268798172336320 > <PUBCHEM_SHAPE_MULTIPOLES> 97.92 2.37 1.12 0.64 0.6 0.34 -0.01 -0.41 -0.04 -0.28 0.09 0.01 -0.02 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 163.419 > <PUBCHEM_SHAPE_VOLUME> 68.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000230 (sec-Butylamine)