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Showing structure for FDB029742 (6beta,7beta,10beta-Cadina-1,4-diene)
57357909 -OEChem-10012103363D 12 16 0 1 0 0 0 0 0999 V2000 -0.6540 1.0838 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6558 1.0833 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2706 -0.0334 -0.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2706 -0.0360 0.4379 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0174 -0.0315 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -0.0296 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.0183 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -1.0183 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 1.9441 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 1.9435 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 -0.1027 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -0.1076 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57357909 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 0.14 2 0.14 3 0.28 4 0.28 5 -0.28 6 -0.28 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 8 1 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 036B365500000001 > <PUBCHEM_MMFF94_ENERGY> 129.2 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 14785971034467261218 13024252 1 13067798762738619441 137420 1 18049199706063548833 16945 1 15737437669285807123 369184 2 8103628102986353443 > <PUBCHEM_SHAPE_MULTIPOLES> 164.64 1.21 1.17 1.15 0 0.05 0 0.02 0 0 0 0 -0.02 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 434.598 > <PUBCHEM_SHAPE_VOLUME> 83.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB029742 (6beta,7beta,10beta-Cadina-1,4-diene)