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Showing structure for FDB000807 (3-Methylbenzaldehyde)
12105 -OEChem-09042102143D 17 17 0 0 0 0 0 0 0999 V2000 -3.1998 -0.2129 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -0.4011 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -1.0069 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -0.2214 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 1.7753 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.2402 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.8523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -2.0918 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 1.4741 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 1.8014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -2.1705 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -0.7182 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 -1.4886 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 2.8584 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -1.9554 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12105 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.15 11 0.15 12 0.15 16 0.15 17 0.06 2 -0.14 3 -0.15 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 0.14 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002F4900000002 > <PUBCHEM_MMFF94_ENERGY> 20.6829 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18340472388282580970 14128692 85 18411423903587425902 16945 1 18266458891607275172 18185500 45 18269835474662556502 20871998 184 17985257483202600078 20871998 22 18271253703071281478 21040471 1 17762055849337649056 23552423 10 18260271815382054526 241688 4 18337110042964836176 2748010 2 18338509755595091188 29004967 10 18335703896257046737 5084963 1 18272369750212026498 > <PUBCHEM_SHAPE_MULTIPOLES> 179.35 3.66 1.64 0.61 1.19 0.52 0 -1.49 0 -0.52 0 -0.03 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.533 > <PUBCHEM_SHAPE_VOLUME> 103.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000807 (3-Methylbenzaldehyde)