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Showing structure for T3D4583: Ethyl carbamate
5641 -OEChem-09042103303D 13 12 0 0 0 0 0 0 0999 V2000 -0.2530 0.4888 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 0.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -1.0901 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -1.0901 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -0.4138 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 0.9310 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.9310 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 1.9409 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.7567 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5641 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 8 9 3 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.43 12 0.37 13 0.37 2 -0.57 3 -0.8 4 0.28 6 0.78 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 donor > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000160900000001 > <PUBCHEM_MMFF94_ENERGY> 3.6717 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9294989272238408355 14390081 3 18273212040664997961 20096714 4 18341332296279677352 21040471 1 18338516468560182022 24536 1 18336535067081574939 29004967 10 18114187440514270809 5460574 1 9223235143763096513 > <PUBCHEM_SHAPE_MULTIPOLES> 106.76 3.21 1 0.57 1.45 0.13 0 -0.49 0 -0.44 0 0.05 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 190.523 > <PUBCHEM_SHAPE_VOLUME> 69.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4583: Ethyl carbamate