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Showing structure for #
20395942 -OEChem-10081923133D 14 13 0 0 0 0 0 0 0999 V2000 -1.3288 -1.2559 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 0.4133 0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 0.3429 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -0.4634 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 -0.0702 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.0334 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -1.0951 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -1.1042 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 1.4153 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 1.4940 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.7919 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 0.6234 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -0.2660 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 0.9112 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20395942 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 13 0.36 14 0.36 2 -0.73 3 -0.99 4 0.57 5 0.57 6 0.06 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 2 > <PUBCHEM_CONFORMER_ID> 013737A600000002 > <PUBCHEM_MMFF94_ENERGY> 1.5458 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.337 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222967962057829763 14390081 3 18272645753574722176 16714656 1 18336266756153447677 20096714 4 18336265635056103145 21040471 1 18338797793186611593 29004967 10 17060346240285465338 5460574 1 9295285045119049376 > <PUBCHEM_SHAPE_MULTIPOLES> 107.65 3.22 1.06 0.57 1.43 0.18 0 -0.73 0.01 -0.48 0 -0.03 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 189.925 > <PUBCHEM_SHAPE_VOLUME> 70.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa8ea8528>