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Showing structure for CHEM012257: Benzenesulfonyl isocyanate, 4-methyl-
77703 -OEChem-10091910203D 20 20 0 0 0 0 0 0 0999 V2000 1.4014 0.0066 -0.6058 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -1.2467 -1.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6795 1.2720 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 -0.0049 0.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -0.0064 0.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 0.0025 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -0.0046 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 1.2086 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -1.2072 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 1.2051 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 -1.2108 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -0.0086 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -0.0057 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 2.1631 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.1584 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.1513 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.1597 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 -0.8935 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 0.8673 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -0.0029 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 13 2 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 77703 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 1.5 10 -0.15 11 -0.15 12 0.14 13 0.79 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.65 3 -0.65 4 -0.49 5 -0.49 6 -0.01 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00012F8700000001 > <PUBCHEM_MMFF94_ENERGY> 17.9015 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.422 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18187368757132239737 11132069 177 18342182154960558767 11401426 45 18413383229677819637 12119455 92 17060331911989618981 12251169 10 18408318904230756128 13581323 91 18408881832556308232 15219456 202 17917149394760329710 15375462 189 17240471512297356832 15775835 57 16774074076804218543 16945 1 18334305236368519663 170605 34 15267344037220994742 17846911 113 18272932717698718865 1813 80 16661208015093526414 200 152 15285356219448230827 20201158 50 17918273155757595771 20279233 1 17917715707931652031 20510252 161 18201440212534611577 20559304 39 18114189622294340660 20645464 45 17703790331774417163 20671657 53 13984658106159330006 21501925 9 18333450945545113309 22445834 79 17749380438716288090 23402539 116 18341880901627769341 23559900 14 18270976660669424414 2748010 2 18049452443989004359 3248919 1 18411427219434040823 369184 2 17060059220600856175 42 15 17385723595201166953 69090 78 17846493729988538967 > <PUBCHEM_SHAPE_MULTIPOLES> 248.79 6.97 1.27 1.03 0.85 0 -0.11 -0.03 2.62 -0.42 -0.25 0.82 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 507.75 > <PUBCHEM_SHAPE_VOLUME> 143 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012257: Benzenesulfonyl isocyanate, 4-methyl-
Structure
