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| "package": "GROMACS", |
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| "iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc(b1-", |
| "iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→", |
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