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Showing structure for FDB022019 (2-Hydroxyadenine)
76900 -OEChem-09232116223D 16 17 0 0 0 0 0 0 0999 V2000 -2.9588 -1.0065 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 0.6372 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 0.7971 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -1.5710 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -1.4457 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 2.7476 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 0.5630 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 1.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -0.8929 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 -0.6322 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -0.5842 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 1.5049 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 1.4237 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -0.7667 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 3.1712 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 3.3244 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76900 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.44 11 0.84 12 0.4 13 0.37 14 0.06 15 0.4 16 0.4 2 -0.55 3 -0.54 4 -0.66 5 -0.66 6 -0.9 7 0.11 8 0.21 9 0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 1 5 donor 1 6 cation 1 6 donor 3 2 4 10 cation 5 2 4 7 9 10 rings 6 3 5 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 26 > <PUBCHEM_CONFORMER_ID> 00012C6400000001 > <PUBCHEM_MMFF94_ENERGY> 41.1832 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.878 > <PUBCHEM_SHAPE_FINGERPRINT> 16945 1 18266458900249775399 18185500 45 18339361971421662278 193761 8 17762055437120995943 21040471 1 17618221702652301412 23552423 10 18188496765736292286 23559900 14 17191228531719526822 241688 4 18410575041750466033 2748010 2 18411697664602438885 29004967 10 18336267937079517666 5084963 1 18201438013263266914 > <PUBCHEM_SHAPE_MULTIPOLES> 195.6 3.16 2.09 0.57 0.19 1.24 0 -1.29 0 0.3 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 432.252 > <PUBCHEM_SHAPE_VOLUME> 104.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022019 (2-Hydroxyadenine)