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MUNgauss RevisionA2.1 retrievium 14-Jun-2022 GDB_13 Smiles: CC1(C#C)C2CC(=CNC12)C#N RHF 6-31G(d) (6D,10F) C1 158.084398 |X|Y|Z| 17.669104 15.055045 40.590798
22.102500 7 6 7 6 1
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