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Showing structure for FDB010898 (2-Furanmethanethiol)
7363 -OEChem-09042105003D 13 13 0 0 0 0 0 0 0999 V2000 2.8038 -0.3676 -0.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.1172 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.1083 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.4874 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 -1.0937 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 -0.8047 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 0.5532 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 1.5649 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 0.2392 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -2.0596 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -1.4991 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 1.2345 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 -1.6121 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 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 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7363 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.41 10 0.15 11 0.15 12 0.15 13 0.18 2 -0.28 3 -0.04 4 0.41 5 -0.15 6 -0.15 7 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 5 2 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001CC300000001 > <PUBCHEM_MMFF94_ENERGY> 2.0593 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 12107783025581786286 16714656 1 18334859415444828031 21040471 1 18191291707040233769 23552423 10 18259985993925002410 29004967 10 16988844990520126018 369184 2 12031788028796470150 > <PUBCHEM_SHAPE_MULTIPOLES> 142.04 3.36 1.11 0.75 2.01 0.06 0.01 0.29 0.68 -0.28 -0.01 0.19 0.01 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 277.582 > <PUBCHEM_SHAPE_VOLUME> 88.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010898 (2-Furanmethanethiol)