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MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1C(C)N1NC1=NNC=C1C RHF 6-31G(d) (6D,10F) C1 166.121847 |X|Y|Z| 19.359655 20.171802 40.282444
25.056441 9 6 7 5 4
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