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Showing structure for #
93072 -OEChem-03112022233D 20 19 0 1 0 0 0 0 0999 V2000 -1.9106 -1.5293 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.2915 0.8071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -2.8462 -0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 1.1049 -0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 1.3338 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 0.6057 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 2.4953 0.8065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -0.5561 -0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4162 -0.8740 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -1.7638 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.2784 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 1.4597 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -0.3387 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -1.7452 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.1177 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 0.7611 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -2.3212 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 2.5838 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 3.2014 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 1.0351 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93072 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 16 15 27 11 26 8 7 25 6 17 21 3 19 18 22 23 10 2 14 13 5 24 4 9 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.66 11 0.66 12 0.69 16 0.37 17 0.5 18 0.37 19 0.37 2 -0.65 20 0.5 3 -0.57 4 -0.57 5 -0.57 6 -0.73 7 -0.8 8 0.36 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 1 3 10 anion 3 2 4 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00016B9000000001 > <PUBCHEM_MMFF94_ENERGY> 16.6634 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.842 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 17979634528823843574 100427 49 17618787293799613207 15490181 8 18122627158619857299 16945 1 18269282411787251494 19021347 4 18267585714921368219 19837323 101 18272371940566167601 21028194 46 18265331698888915725 21040471 1 18339365149982226420 23211744 25 17915717830774167129 2748010 2 18266752293760998958 305870 269 17907010682203311664 81228 2 18338240486762377067 > <PUBCHEM_SHAPE_MULTIPOLES> 207.65 3.63 2.64 0.92 2.73 0.93 0.06 -1.71 -0.34 -1.96 0.02 -0.1 -0.19 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.371 > <PUBCHEM_SHAPE_VOLUME> 123.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xab8def40>