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Showing structure for BMDB0004472 (Eucalyptol)
2758 -OEChem-10221915143D 29 30 0 0 0 0 0 0 0999 V2000 -0.0266 -1.1890 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 1.1397 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -0.4308 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.3664 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 1.4396 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.4400 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.4485 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 0.4490 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -1.4263 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -0.7526 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -0.7519 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 1.7855 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 1.3788 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 2.4665 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 2.4670 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.3797 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 0.9921 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.1782 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -0.1775 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.9926 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.9190 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0809 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0806 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.1279 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.8011 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -0.6753 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -0.1269 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.6745 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -1.8003 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 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 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2758 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 3 0.28 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 4 10 11 hydrophobe 8 1 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000AC600000001 > <PUBCHEM_MMFF94_ENERGY> 38.3875 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 15118964766758913508 13024252 1 14203404797501060330 137420 1 12310392494010875493 14128692 85 18262256485309817894 14817 1 12950157061421788961 16945 1 18266740358220859072 20653085 51 13407646455264382238 20653091 64 17558557051968513835 21922407 69 16414352462667106187 29004967 10 17968669322698254968 369184 2 17415261850659446106 5084963 1 17614563635845719653 528886 8 17895481323327503141 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 2.52 1.57 1.48 0.07 0.18 0 -1.28 0 -0.2 0 0.2 0.31 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 456.662 > <PUBCHEM_SHAPE_VOLUME> 128 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004472 (Eucalyptol)
