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MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1NC(NC1C)=C1CNN=C1 RHF 6-31G(d) (6D,10F) C1 166.121847 |X|Y|Z| 21.072666 11.363797 44.654028
22.031016 10 6 7 6 4
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