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Showing structure for CHEM004114: 1,4-Phenylene diisocyanate
61009 -OEChem-10091907273D 16 16 0 0 0 0 0 0 0999 V2000 -3.7059 1.6278 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.6287 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -0.5441 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -0.5439 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -0.5420 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -0.5431 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -0.5393 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -0.5399 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -0.5452 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -0.5458 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 0.5431 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 0.5437 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.5401 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -0.5407 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -0.5505 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -0.5512 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 61009 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 6 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.49 10 -0.15 11 0.79 12 0.79 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.49 3 -0.48 4 -0.48 5 0.18 6 0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0000EE5100000001 > <PUBCHEM_MMFF94_ENERGY> 28.8697 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 14851605457912058511 11132069 177 16443060620915775307 11206711 2 15769783411742296217 12138202 97 17561080332465230807 13380536 243 16988556913914982732 13705890 14 10519981565254688764 14350558 41 9223227476909103560 14911166 2 15770055042511545542 14993402 34 16917071083251093096 16945 1 15769775753662996331 177051 138 8070026674879194256 18186145 218 18040433265711914862 19026448 4 18410582781244850115 19026448 5 18410566292865400770 201361 129 18116148879000561219 20645476 183 17703224130715584094 20653085 51 18341620329829620110 21293036 1 16200430290481556131 23402655 69 16056033508130280929 8030462 33 15769503044819940926 > <PUBCHEM_SHAPE_MULTIPOLES> 225.25 5.92 1.18 1.12 0 0.53 0 3.39 0.02 0 0.01 0 -0.28 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 480.727 > <PUBCHEM_SHAPE_VOLUME> 122.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004114: 1,4-Phenylene diisocyanate