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MUNgauss RevisionA2.1 retrievium 29-Sep-2022 GDB_13 Smiles: CC1=CC2CC(C)(C=C)C2NC1 RHF 6-31G(d) (6D,10F) C1 163.136100 |X|Y|Z| 20.613165 16.832723 39.861186
24.003971 8 6 7 7 1
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