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Showing structure for FDB001978 (7-Methylxanthine)
68374 -OEChem-09032120143D 18 19 0 0 0 0 0 0 0999 V2000 0.2082 -2.5333 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 0.3429 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -0.0160 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 1.2789 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -1.0855 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 2.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -0.1977 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 1.0697 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.3877 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.3398 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 -1.0351 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 0.1960 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 2.2336 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 1.7649 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -0.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.6444 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.6443 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -1.8789 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 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 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68374 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 0.04 11 0.26 12 0.69 13 0.37 14 0.15 18 0.37 2 -0.57 3 0.05 4 -0.49 5 -0.49 6 -0.57 7 -0.24 8 0.29 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 3 6 10 cation 5 3 6 7 8 10 rings 6 4 5 7 8 9 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 6 > <PUBCHEM_CONFORMER_ID> 00010B1600000001 > <PUBCHEM_MMFF94_ENERGY> 19.8397 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.672 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18410288082633391541 12423570 1 10327586872873927204 13380535 21 18120388789269139924 13380535 76 18268423723529088396 14325111 11 18410855503405083745 16945 1 18338797814656179815 193761 8 18050287269350802694 20645476 183 17823437026862115630 21040471 1 18194402414260850688 21501502 16 18194960966431388150 2334 1 18194683889348285679 23402655 69 18051111628948752117 23463225 33 18263361383005937634 23552423 10 18117841220822184836 23559900 14 18198358441121110772 241688 4 17546168497807271219 2748010 2 18337674242648024455 5084963 1 18202281394331573697 528886 8 18411132541358610067 > <PUBCHEM_SHAPE_MULTIPOLES> 215.29 3.78 2.09 0.57 1.07 0.49 0 -0.15 0 -0.59 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.879 > <PUBCHEM_SHAPE_VOLUME> 118.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001978 (7-Methylxanthine)