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Showing structure for CHEM044406: N-(1-cyanoethyl)formamide
3015373 -OEChem-10101915453D 13 12 0 1 0 0 0 0 0999 V2000 2.5511 -0.1295 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -0.4260 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7308 -0.7208 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 0.3235 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3376 1.7900 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -0.2586 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -0.5787 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 0.2603 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 2.3709 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 2.2305 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.9117 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 -0.8368 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -1.1843 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 3 0 0 0 0 4 5 1 0 0 0 0 4 6 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 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3015373 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 7 6 1 4 2 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 12 0.37 13 0.06 2 -0.73 3 -0.56 4 0.5 6 0.36 7 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 002E02CD00000005 > <PUBCHEM_MMFF94_ENERGY> 2.0651 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18408324367445045958 139733 1 9151174281044027305 14390081 3 11674866797718771975 16714656 1 18343302552391959055 21040471 1 17619903968180293504 23552423 10 18043813069882346490 23552449 1 18268987588189640304 23552449 11 18268412711111648337 29004967 10 18341609343134588987 5460574 1 11240001161097817327 > <PUBCHEM_SHAPE_MULTIPOLES> 128.23 3.35 1.26 0.7 0.16 0.77 0 -1.3 -0.41 -0.31 0.1 0.17 -0.01 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 234.795 > <PUBCHEM_SHAPE_VOLUME> 79.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044406: N-(1-cyanoethyl)formamide