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Showing structure for CHEM004048: Lactonitrile
6572 -OEChem-10091907243D 10 9 0 1 0 0 0 0 0999 V2000 -1.1198 1.2042 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 -0.0518 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 0.0373 0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2622 -1.1768 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -0.0130 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 0.0835 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -1.1206 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -1.2239 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -2.1085 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 1.9772 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 5 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6572 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.68 10 0.4 2 -0.56 3 0.48 5 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000019AC00000001 > <PUBCHEM_MMFF94_ENERGY> 1.4355 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8573895461919473731 16714656 1 18410860966518964839 20096714 4 18116717313643218784 21015797 1 9943519739082918795 21040471 1 18194679263515546632 24536 1 17275108305994118994 29004967 10 18048036568901260323 5943 1 12154957421594685427 > <PUBCHEM_SHAPE_MULTIPOLES> 92.05 2.08 1.11 0.63 0.93 0.12 0.03 -0.33 -0.17 -0.59 -0.1 -0.04 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 161.884 > <PUBCHEM_SHAPE_VOLUME> 59.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004048: Lactonitrile