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MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC#CC12CCC=CC1C2C=C RHF 6-31G(d) (6D,10F) C1 158.109551 |X|Y|Z| 35.330430 30.219993 14.853337
25.124019 7 6 7
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