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Showing structure for #
443239 -OEChem-10201900093D 17 16 0 1 0 0 0 0 0999 V2000 -0.3430 0.9013 -1.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.3320 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -1.2700 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 0.7193 0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 0.6800 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 1.0611 1.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -0.1708 0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5220 -0.2107 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9417 -0.1858 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -0.1925 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -1.0212 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -1.1099 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 1.1206 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.8796 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 1.7132 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -1.3346 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 -1.2648 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443239 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 3 10 2 11 9 7 4 5 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 0.66 13 0.36 14 0.36 15 0.4 16 0.5 17 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 6 -0.99 7 0.33 8 0.34 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 2 4 9 anion 3 3 5 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0006C36700000001 > <PUBCHEM_MMFF94_ENERGY> 8.8617 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.873 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17822566230521257137 12897270 3 17821728312566948334 15310529 11 18060134344970136908 16714656 1 17676486112282516319 23235687 12 18113613504113575604 29004967 10 18202563994790169562 3248919 1 18410003342911609192 > <PUBCHEM_SHAPE_MULTIPOLES> 171.47 3.7 1.12 1.06 0.01 0.11 -0.09 0.27 0.01 -0.19 0.12 0.17 -0.18 0.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 332.919 > <PUBCHEM_SHAPE_VOLUME> 102.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa45cd650>