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Showing structure for FDB016165 (Pyrazineethanethiol)
61945 -OEChem-09042108123D 17 17 0 0 0 0 0 0 0999 V2000 -2.7586 -1.1298 -0.7779 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 -0.9514 0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 0.8745 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 0.7608 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 0.3327 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 0.5998 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 1.2295 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -1.3065 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -0.4097 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 0.2010 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4342 1.8126 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 0.9586 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 1.1952 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 2.2633 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -2.3382 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.6959 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1089 -1.6143 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61945 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 13 4 8 11 6 7 5 12 9 1 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.41 14 0.15 15 0.15 16 0.15 17 0.18 2 -0.62 3 -0.62 4 0.14 5 0.17 6 0.23 7 0.16 8 0.16 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 6 2 3 5 7 8 9 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> 2 > <PUBCHEM_CONFORMER_ID> 0000F1F900000002 > <PUBCHEM_MMFF94_ENERGY> 20.0111 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.227 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18261668276885525679 12932764 1 18341618096462736409 14128692 85 18343862221058859951 14390081 3 12324244966400291887 18185500 45 18339641118647352891 21040471 1 18188787157217921392 23552423 10 18409446977412259887 29004967 10 17968955079894652840 5084963 1 18409449201989002417 > <PUBCHEM_SHAPE_MULTIPOLES> 179.1 3.94 1.44 0.88 1.51 0.17 0.02 0.78 -1.01 0.08 -0.03 0.13 0.01 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 349.381 > <PUBCHEM_SHAPE_VOLUME> 110 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016165 (Pyrazineethanethiol)