{
    "archetype": {
        "ID": "GS00004",
        "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAc",
        "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc",
        "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-D-GalNAc",
        "glytoucan": "G71222KY",
        "wurcs": "WURCS=2.0/3,3,2/[u2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2",
        "glycoct": "RES\n1b:b-dgal-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(3+1)3d\n3:3d(2+1)4n\n4:1o(6+2)5d\n5:5d(5+1)6n\n",
        "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]1CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2",
        "oxford": null,
        "mass": 715.26,
        "motifs": [
            {
                "motif": "G00036MO",
                "motif_label": "O-Glycan core 3 fuzzy"
            }
        ],
        "termini": [
            "Neu5Ac(a2-6)",
            "GlcNAc(b1-3)"
        ],
        "components": {
            "GlcNAc": 1,
            "Neu5Ac": 1,
            "GalNAc": 1
        },
        "composition": {
            "HexNAc": 2,
            "Neu5Ac": 1
        },
        "rot_bonds": 13,
        "hbond_donor": 13,
        "hbond_acceptor": 19,
        "entropy": 9.959041911027793,
        "clusters": {
            "Cluster 0": 27.29,
            "Cluster 1": 26.72,
            "Cluster 2": 23.7,
            "Cluster 3": 16.72,
            "Cluster 4": 5.57
        },
        "coverage_clusters": {
            "Cluster 0": 32.6742,
            "Cluster 1": 31.1144,
            "Cluster 2": 12.7462,
            "Cluster 3": 8.7441,
            "Cluster 4": 4.7745,
            "Cluster 5": 2.4748,
            "Cluster 6": 2.0973,
            "Cluster 7": 1.9473,
            "Cluster 8": 0.9524,
            "Cluster 9": 0.7949,
            "Cluster 10": 0.5899,
            "Cluster 11": 0.5149,
            "Cluster 12": 0.4675,
            "Cluster 13": 0.1075
        },
        "silhouette_scores": {
            "2": 0.4982786578627117,
            "3": 0.42706458340012127,
            "4": 0.3952764653361819,
            "5": 0.41080011805518785,
            "6": 0.35845364388090806,
            "7": 0.37090449033413,
            "8": 0.38541893038860126
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        "coverage_clusters_per_main": {
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            "2": [
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                4,
                5,
                13
            ],
            "3": [
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                11
            ],
            "4": [
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                3,
                6,
                10,
                12
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
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                0.0955544944977664,
                0.06636317709475165,
                0.04032238817975529,
                0.03325887604190297,
                0.03021755748319266,
                0.02757842082845966,
                0.02701828301790658,
                0.026020004293872554,
                0.019535647710729295
            ],
            "cumulative_variance": [
                0.2612804911254766,
                0.356834985623243,
                0.42319816271799465,
                0.46352055089774996,
                0.49677942693965293,
                0.5269969844228456,
                0.5545754052513052,
                0.5815936882692118,
                0.6076136925630843,
                0.6271493402738135
            ],
            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "Neutralising only."
    },
    "alpha": {
        "ID": "GS00004",
        "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH",
        "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc(a1-",
        "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-α-D-GalpNAc-(1→",
        "glytoucan": "G63334FZ",
        "wurcs": "WURCS=2.0/3,3,2/[a2112h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2"
    },
    "beta": {
        "ID": "GS00004",
        "name": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6[DGlcpNAcb1-3]DGalpNAcb1-OH",
        "iupac": "GlcNAc(b1-3)[Neu5Ac(a2-6)]GalNAc(b1-",
        "iupac_extended": "β-D-GlcpNAc-(1→3)[α-D-Neup5Ac-(2→6)]-β-D-GalpNAc-(1→",
        "glytoucan": "G11589YK",
        "wurcs": "WURCS=2.0/3,3,2/[a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}