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Showing structure for T3D1703: Glutaronitrile
10994 -OEChem-10171907033D 13 12 0 0 0 0 0 0 0999 V2000 -3.4273 0.7044 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.7045 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0727 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -0.7877 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.7877 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 0.0469 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 0.0468 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.6901 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.7729 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 -1.4617 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 -1.4157 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -1.4160 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -1.4615 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 3 0 0 0 0 2 7 3 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 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10994 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 2 -0.56 4 0.2 5 0.2 6 0.36 7 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 2 acceptor > <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> 00002AF200000001 > <PUBCHEM_MMFF94_ENERGY> 0.8271 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18413107259989423753 12932741 1 15697424641554785002 14325111 11 18410573989467770795 14390081 3 18413669114757813689 177051 138 7925909283485122017 21293036 1 16486970717340471469 29004967 10 14562528466228062774 5460574 1 9223230749816451851 > <PUBCHEM_SHAPE_MULTIPOLES> 134.09 5.69 0.9 0.59 0 0.08 0 -1.88 -0.04 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 241.893 > <PUBCHEM_SHAPE_VOLUME> 82.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1703: Glutaronitrile