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Showing structure for FDB003390 (1-Isothiocyanatobutane)
11613 -OEChem-09042103363D 16 15 0 0 0 0 0 0 0999 V2000 -3.6171 -0.2764 0.1743 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -0.2400 -0.3407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 0.8177 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -0.4458 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 0.8971 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -0.5075 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 -0.2450 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.7034 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 0.8429 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -1.3418 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -0.4690 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 0.9060 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 1.8438 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.5204 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.3545 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -1.4153 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 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 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11613 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 14 24 15 22 3 35 34 8 16 23 17 29 12 28 32 21 33 4 25 2 31 13 26 6 11 27 7 9 30 18 19 10 5 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.27 2 -0.55 5 0.25 7 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 1 6 hydrophobe > <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> 00002D5D00000001 > <PUBCHEM_MMFF94_ENERGY> -0.0544 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.228 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 14692572117603292747 12932764 1 16298373704363494809 14325111 11 18410292557894108421 14390081 3 9007063465234511167 15310529 11 16298374739139565258 21293036 1 13045947914640243975 29004967 10 18260546744638832048 5460574 1 9367349244811286893 > <PUBCHEM_SHAPE_MULTIPOLES> 142.93 6.07 0.92 0.67 1.13 0.14 -0.02 -1.7 -0.16 -0.22 -0.02 0.02 0 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 246.474 > <PUBCHEM_SHAPE_VOLUME> 95.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003390 (1-Isothiocyanatobutane)