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Showing structure for FDB009075 (Caprolactam)
7768 -OEChem-10201902133D 19 19 0 0 0 0 0 0 0999 V2000 -2.4802 0.0735 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -1.2348 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 0.7424 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -0.7337 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 1.5558 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -1.4877 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 1.1295 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -0.0449 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 1.1869 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 0.8306 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.8290 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -1.1992 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 1.5081 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 2.6053 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -2.5655 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 -1.2441 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 1.9633 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.9003 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -2.0233 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7768 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.57 19 0.37 2 -0.73 6 0.3 7 0.06 8 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 donor 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001E5800000001 > <PUBCHEM_MMFF94_ENERGY> 7.9831 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18339080367627503266 20096714 4 18409450323012415918 21040471 1 18193556894219494832 23235685 24 18338796839788514760 23552423 10 18335989657574169430 241688 4 18122350068904930912 29004967 10 18187372020953963465 > <PUBCHEM_SHAPE_MULTIPOLES> 153.79 2.5 1.68 0.71 0.61 0.02 -0.04 -0.04 0.35 -0.39 -0.1 -0.01 0.03 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 296.615 > <PUBCHEM_SHAPE_VOLUME> 92.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009075 (Caprolactam)