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Showing structure for #
121694 -OEChem-09042108463D 20 20 0 0 0 0 0 0 0999 V2000 -1.2587 -0.9087 -0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 1.1570 0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.2324 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 0.6391 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -1.0233 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.4264 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 0.9853 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -2.3706 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 0.8624 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 1.5128 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.1566 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.1232 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 1.2887 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 1.8074 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -2.9596 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -2.3324 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -2.8947 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 0.3806 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 1.9458 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 0.6056 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 121694 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.28 2 -0.57 3 0.05 4 0.18 5 -0.04 6 0.3 8 0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 7 hydrophobe 5 1 2 3 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0001DB5E00000002 > <PUBCHEM_MMFF94_ENERGY> 0.4009 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12716758 59 18268995469712746992 14325111 11 18410011056741665464 20645464 45 17844237635186406864 21040471 1 18339634641836592592 23235685 24 18409164419850693524 23552423 10 18194399992099729887 5084963 1 17986959737265190129 528862 383 18190171304728654866 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 3.44 1.85 0.71 0.44 1.37 -0.02 -1.92 -0.56 -0.47 -0.09 -0.23 -0.09 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 349.956 > <PUBCHEM_SHAPE_VOLUME> 106.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaa166de0>