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Showing structure for BMDB0062276 (Benzyl methyl sulfide)
13016 -OEChem-09042103363D 19 19 0 0 0 0 0 0 0999 V2000 2.5159 -0.0001 0.8181 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 0.0001 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 0.0002 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.2080 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -1.2079 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 1.2079 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -1.2081 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 -0.0001 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 0.0000 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -0.8786 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 0.8792 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 2.1564 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -2.1562 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 2.1485 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -2.1486 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -0.0002 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.8940 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.8936 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 -0.0001 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13016 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 3 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.46 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.14 3 0.37 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 9 hydrophobe 6 2 4 5 6 7 8 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> 000032D800000001 > <PUBCHEM_MMFF94_ENERGY> 19.9617 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18342172301698978913 11062470 55 15357694184619350932 12932764 1 17603576422761432508 13024252 1 14707206604531555669 14325111 11 18411699851104711310 20645464 45 17917998264955193806 20653085 51 14979950376243007666 20871998 184 18200316640136195719 21040471 1 18266189322680718877 23402539 116 18272922830926531869 23552423 10 17754464769609482157 2748010 2 18049175367048268189 369184 2 18411693288025456963 6333449 129 18273493472665324055 75552 356 18408885156897938026 > <PUBCHEM_SHAPE_MULTIPOLES> 189.07 5.32 1.26 0.79 5.35 0 -0.04 0 -0.71 -0.87 0.01 0.25 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 366.239 > <PUBCHEM_SHAPE_VOLUME> 115.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062276 (Benzyl methyl sulfide)