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MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2C=CC(C=C)C2=NN1 RHF 6-31G(d) (6D,10F) C1 162.115699 |X|Y|Z| 23.097344 40.620179 11.110805
21.844887 9 6 7 7 2
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