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| "iupac_extended": "β-D-GlcpNAc-(1→3)-D-GalNAc", |
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| "length": 1.5, |
| "package": "GROMACS", |
| "forcefield": "GLYCAM_06j", |
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| "salt": "200" |
| }, |
| "alpha": { |
| "ID": "GS00017", |
| "name": "DGlcpNAcb1-3DGalpNAca1-OH", |
| "glycam": "DGlcpNAcb1-3DGalpNAca1-OH", |
| "iupac": "GlcNAc(b1-3)GalNAc(a1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→3)-α-D-GalpNAc-(1→", |
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| "beta": { |
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| "name": "DGlcpNAcb1-3DGalpNAca1-OH", |
| "glycam": "DGlcpNAcb1-3DGalpNAcb1-OH", |
| "iupac": "GlcNAc(b1-3)GalNAc(b1-", |
| "iupac_extended": "β-D-GlcpNAc-(1→3)-β-D-GalpNAc-(1→", |
| "glytoucan": "G75113PZ", |
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| "common_names": [], |
| "description": "", |
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| } |