{
    "archetype": {
        "ID": "GS00010",
        "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcp",
        "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc",
        "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-D-Glc",
        "glytoucan": "G00012MO",
        "wurcs": "WURCS=2.0/4,4,3/[u2122h][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2b:b-dgal-HEX-1:5\n3b:a-dgal-HEX-1:5\n4b:b-dgal-HEX-1:5\n5s:n-acetyl\nLIN\n1:1o(4+1)2d\n2:2o(3+1)3d\n3:3o(3+1)4d\n4:4d(2+1)5n\n",
        "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 707.25,
        "motifs": [
            {
                "motif": "G24432YB",
                "motif_label": "a-Gal antigen"
            }
        ],
        "termini": [
            "GalNAc(b1-3)"
        ],
        "components": {
            "Gal": 2,
            "GalNAc": 1,
            "Glc": 1
        },
        "composition": {
            "Hex": 3,
            "HexNAc": 1
        },
        "rot_bonds": 11,
        "hbond_donor": 14,
        "hbond_acceptor": 21,
        "entropy": 10.390485634791537,
        "clusters": {
            "Cluster 0": 37.27,
            "Cluster 1": 25.65,
            "Cluster 2": 17.4,
            "Cluster 3": 16.64,
            "Cluster 4": 3.04
        },
        "coverage_clusters": {
            "Cluster 0": 25.8,
            "Cluster 1": 22.3833,
            "Cluster 2": 14.3167,
            "Cluster 3": 12.16,
            "Cluster 4": 8.9933,
            "Cluster 5": 7.0067,
            "Cluster 6": 2.5067,
            "Cluster 7": 2.3967,
            "Cluster 8": 2.1233,
            "Cluster 9": 1.0833,
            "Cluster 10": 0.77,
            "Cluster 11": 0.2,
            "Cluster 12": 0.1833,
            "Cluster 13": 0.0733,
            "Cluster 14": 0.0033
        },
        "silhouette_scores": {
            "2": 0.40993027587801945,
            "3": 0.28753618251065116,
            "4": 0.3025062624418661,
            "5": 0.22931115531130314,
            "6": 0.22611579506782156,
            "7": 0.202274876710624,
            "8": 0.20400928923661882
        },
        "coverage_clusters_per_main": {
            "0": [],
            "1": [
                4,
                13,
                14
            ],
            "2": [
                1,
                2,
                3,
                6,
                8,
                9,
                11
            ],
            "3": [
                0,
                7,
                12
            ],
            "4": [
                5,
                10
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.13112974693516286,
                0.10503144186892395,
                0.09688326267273123,
                0.07670297555477293,
                0.06164829882313905,
                0.035725517627707086,
                0.03125369957377917,
                0.023774253976859894,
                0.023091782329564388,
                0.022434123782899
            ],
            "cumulative_variance": [
                0.13112974693516286,
                0.23616118880408682,
                0.33304445147681805,
                0.40974742703159095,
                0.47139572585473,
                0.507121243482437,
                0.5383749430562162,
                0.5621491970330761,
                0.5852409793626405,
                0.6076751031455395
            ],
            "n_components": 10
        },
        "length": 1.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00010",
        "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
        "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(a1-",
        "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
        "glytoucan": "G54440EA",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1a_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1"
    },
    "beta": {
        "ID": "GS00010",
        "name": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpa1-OH",
        "glycam": "DGalpNAcb1-3DGalpa1-3DGalpb1-4DGlcpb1-OH",
        "iupac": "GalNAc(b1-3)Gal(a1-3)Gal(b1-4)Glc(b1-",
        "iupac_extended": "β-D-GalpNAc-(1→3)-α-D-Galp-(1→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
        "glytoucan": "G57710SU",
        "wurcs": "WURCS=2.0/4,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4/a4-b1_b3-c1_c3-d1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}