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Showing structure for CHEM001423: n-Butyl isocyanate
8110 -OEChem-10171908063D 16 15 0 0 0 0 0 0 0999 V2000 -3.2592 -0.2683 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.2601 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 0.8190 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -0.4321 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 0.8899 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.4857 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -0.2627 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 1.7137 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 0.8321 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -1.3369 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 -0.4430 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.9108 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 1.8283 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -0.5106 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 0.3857 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -1.3845 0.2941 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> 8110 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 21 34 29 8 16 19 36 4 37 15 28 35 24 2 25 32 26 17 33 12 27 22 6 31 5 30 10 23 18 3 20 7 13 11 9 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.49 2 -0.55 5 0.25 7 0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 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> 00001FAE00000001 > <PUBCHEM_MMFF94_ENERGY> -0.275 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18272368676528166144 14390081 3 8790889583519422303 15310529 11 16370714912008278170 21293036 1 16153432757195724094 29004967 10 18260828219631353976 5460574 1 9367349240526869092 > <PUBCHEM_SHAPE_MULTIPOLES> 133.21 5.12 0.91 0.64 0.16 0.17 -0.01 -1.51 -0.03 -0.19 -0.01 -0.07 0.01 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 239.109 > <PUBCHEM_SHAPE_VOLUME> 85.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM001423: n-Butyl isocyanate