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Showing structure for #
88064 -OEChem-09232116053D 18 17 0 1 0 0 0 0 0999 V2000 -1.6581 1.6062 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8767 -0.1712 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -0.8964 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 0.2813 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.5287 -0.0578 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7258 -1.6586 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 0.2985 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 0.0272 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 1.0418 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -0.9478 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -2.2983 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -2.2858 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -1.2669 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.0719 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 0.6982 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 1.9972 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 1.1755 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 2.1024 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 88064 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 6 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 14 0.37 18 0.5 2 -0.57 3 -0.57 4 -0.73 5 0.36 7 0.66 8 0.57 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 1 2 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001580000000001 > <PUBCHEM_MMFF94_ENERGY> 11.4802 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.432 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18059851796198900380 12932741 1 18340783623193245446 12932764 1 16343977018155720653 14325111 11 18409727344181809213 14390081 3 18412823594700860872 15310529 11 17561078103155358901 19973954 147 18341618113653219928 20653085 51 17987531320240175985 21028194 46 17895191065242976795 21040471 1 18114465578238173314 23552423 10 18269275672878088630 23552449 1 18120094141443077226 29004967 10 16128370463065980490 5084963 1 18336548218134402269 > <PUBCHEM_SHAPE_MULTIPOLES> 162.63 4.07 1.42 0.81 1.07 0.13 -0.01 -1 0.43 -0.32 -0.31 0.1 0.19 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 305.916 > <PUBCHEM_SHAPE_VOLUME> 101.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa3946d14>