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Showing structure for T3D1689: Adiponitrile
8128 -OEChem-09292109363D 16 15 0 0 0 0 0 0 0999 V2000 -4.1803 -0.3598 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 0.3615 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -0.3190 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 0.3173 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 0.7438 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -0.7444 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 0.1262 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.1256 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 -0.9549 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 -0.9753 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 0.9333 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 0.9929 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 1.3806 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 1.3928 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -1.3709 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -1.4038 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 3 0 0 0 0 2 8 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8128 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 10 9 6 8 2 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 2 -0.56 5 0.2 6 0.2 7 0.36 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001FC000000001 > <PUBCHEM_MMFF94_ENERGY> 0.6299 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410012130419965065 12932764 1 15625646216090484751 14325111 11 18338798914088705799 18342897 14 17632581535138618177 20719005 15 18410573985526049482 21293036 1 18131633387306817984 23402539 116 12540692648349647267 3248919 1 15647630951087865883 5460574 1 9223225247757500423 > <PUBCHEM_SHAPE_MULTIPOLES> 154.67 7.71 0.8 0.6 0 0 0 0 0.03 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 279.799 > <PUBCHEM_SHAPE_VOLUME> 95 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1689: Adiponitrile