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Showing structure for FDB008313 (3-(Methylthio)-1-propene)
66282 -OEChem-09042103563D 13 12 0 0 0 0 0 0 0999 V2000 1.2245 0.7574 0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -0.4955 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 0.1573 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -0.3452 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.0739 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -1.0453 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 -1.2049 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 0.8402 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 0.2498 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 -0.9086 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -1.0371 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 0.4216 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.7546 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66282 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 6 1 5 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.46 12 0.15 13 0.15 2 0.37 3 -0.29 4 0.23 5 -0.3 8 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 4 hydrophobe 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 000102EA00000002 > <PUBCHEM_MMFF94_ENERGY> 3.4308 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 10807932686917355852 14390081 3 12103846747899701290 16714656 1 14129059213943683930 20096714 4 18059293270119861477 29004967 10 18186519895432208864 5460574 1 9655579616842098172 > <PUBCHEM_SHAPE_MULTIPOLES> 106.75 3.84 0.84 0.71 0.36 0.08 0 -0.31 0.57 0.23 0 -0.1 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 168.92 > <PUBCHEM_SHAPE_VOLUME> 76.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008313 (3-(Methylthio)-1-propene)