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MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: C#CC1=NN=C(CCC=C1)C#N RHF 6-31G(d) (6D,10F) C1 157.063997 |X|Y|Z| 20.684293 13.291346 37.748695
21.812420 8 6 7 6 2
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