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Showing structure for FDB001370 (Methyl propionate)
11124 -OEChem-09042102363D 14 13 0 0 0 0 0 0 0999 V2000 1.1519 -0.6999 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 1.3261 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.7669 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 0.0544 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 0.1028 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.0164 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -1.3920 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.4107 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.7059 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 -0.6021 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 0.6887 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -0.7670 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.5984 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.5974 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 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 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11124 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.06 5 0.66 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00002B7400000001 > <PUBCHEM_MMFF94_ENERGY> 3.1839 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295289443165469539 16714656 1 18412827966808607335 20096714 4 18339081622021626305 21040471 1 18410855477366209159 29004967 10 18335426776324504675 5460574 1 9223232944492005571 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 3.21 0.99 0.58 0.13 0.19 0 -0.2 0.01 -0.03 0 -0.02 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 198.035 > <PUBCHEM_SHAPE_VOLUME> 73.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001370 (Methyl propionate)