{
    "archetype": {
        "ID": "GS00041",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAc",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-D-GlcNAc",
        "glytoucan": "G42049JU",
        "wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n5s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(3+2)4d\n4:4d(5+1)5n\n",
        "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 674.24,
        "motifs": [
            {
                "motif": "G30207PZ",
                "motif_label": "GM4"
            }
        ],
        "termini": [
            "Neu5Ac(a2-3)"
        ],
        "components": {
            "Neu5Ac": 1,
            "Gal": 1,
            "GlcNAc": 1
        },
        "composition": {
            "Hex": 1,
            "HexNAc": 1,
            "Neu5Ac": 1
        },
        "rot_bonds": 12,
        "hbond_donor": 13,
        "hbond_acceptor": 19,
        "entropy": 10.001858854388878,
        "clusters": {
            "Cluster 0": 30.22,
            "Cluster 1": 22.03,
            "Cluster 2": 17.81,
            "Cluster 3": 17.53,
            "Cluster 4": 12.41
        },
        "coverage_clusters": {
            "Cluster 0": 23.6726,
            "Cluster 1": 23.5126,
            "Cluster 2": 22.5302,
            "Cluster 3": 13.1737,
            "Cluster 4": 5.092,
            "Cluster 5": 4.1321,
            "Cluster 6": 2.8847,
            "Cluster 7": 1.9223,
            "Cluster 8": 1.1724,
            "Cluster 9": 0.7724,
            "Cluster 10": 0.5099,
            "Cluster 11": 0.3025,
            "Cluster 12": 0.1925,
            "Cluster 13": 0.13
        },
        "silhouette_scores": {
            "2": 0.42622762472276665,
            "3": 0.4349366183523531,
            "4": 0.4579506955093207,
            "5": 0.35571270054854387,
            "6": 0.3713007879224341,
            "7": 0.3751226860651342,
            "8": 0.37550806841140827
        },
        "coverage_clusters_per_main": {
            "0": [
                4,
                13
            ],
            "1": [
                2,
                8
            ],
            "2": [
                0,
                1,
                3,
                5,
                6,
                7,
                11,
                12
            ],
            "3": [
                9
            ],
            "4": [
                10
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.17728675866773522,
                0.12579013568579783,
                0.08009064021636872,
                0.04114975322794027,
                0.03713107784239012,
                0.036123183099182395,
                0.030686302144130775,
                0.024003999161537334,
                0.022947385600037996,
                0.020304283011719274
            ],
            "cumulative_variance": [
                0.17728675866773522,
                0.303076894353533,
                0.3831675345699017,
                0.424317287797842,
                0.4614483656402321,
                0.4975715487394145,
                0.5282578508835453,
                0.5522618500450825,
                0.5752092356451205,
                0.5955135186568398
            ],
            "n_components": 10
        },
        "length": 4.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00041",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-α-D-GlcpNAc-(1→",
        "glytoucan": "G23094JF",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2"
    },
    "beta": {
        "ID": "GS00041",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→",
        "glytoucan": "G00065MO",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}