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MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: C=C1N=CNC1C=C1CCC=C1 RHF 6-31G(d) (6D,10F) C1 160.100048 |X|Y|Z| 18.221841 14.829062 44.817281
22.964155 11 6 7 9 2
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