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Showing structure for FDB010899 (2-(Methylthiomethyl)furan)
518937 -OEChem-09042105003D 16 16 0 0 0 0 0 0 0999 V2000 2.2368 -0.5148 -0.5984 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 1.1226 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.0788 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 0.3967 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -1.0922 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -0.7455 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 0.6125 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.1419 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 1.4689 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 0.1368 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -2.0747 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -1.4031 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 1.3270 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -0.1095 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 1.2270 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 -0.3006 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 518937 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 7 6 10 3 11 5 8 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.46 11 0.15 12 0.15 13 0.15 2 -0.28 3 -0.04 4 0.41 5 -0.15 6 -0.15 7 -0.01 8 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 8 hydrophobe 5 2 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0007EB1900000001 > <PUBCHEM_MMFF94_ENERGY> 4.9391 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17275105015885665824 12897270 3 18411421713264887726 14325111 11 18409448072792327238 14390081 3 18407759222816051240 15310529 11 18342737395031108486 16714656 1 18334859411408330055 20201158 50 18202566168186149982 21040471 1 18191011318980334385 21293036 1 18333723628918928631 23552423 10 18187645863747350194 29004967 10 17060341820558389450 369184 2 11600005422985651359 > <PUBCHEM_SHAPE_MULTIPOLES> 162.62 4.99 1.06 0.73 4.12 0.05 0.02 0.02 0.45 -0.42 0.01 0.12 0.03 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 311.418 > <PUBCHEM_SHAPE_VOLUME> 102.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010899 (2-(Methylthiomethyl)furan)