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MUNgauss RevisionA2.1 retrievium 29-Jul-2022 GDB_13 Smiles: CC1(C)C=CC2C3CC3C=NN12 RHF 6-31G(d) (6D,10F) C1 162.115699 |X|Y|Z| 21.617681 14.851616 34.442320
22.278797 10 6 7 8 2
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