{
    "archetype": {
        "ID": "GS00049",
        "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc",
        "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc",
        "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc",
        "glytoucan": "G62223XV",
        "wurcs": "WURCS=2.0/7,10,9/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dglc-HEX-1:5\n4s:n-acetyl\n5b:b-dman-HEX-1:5\n6b:a-dman-HEX-1:5\n7b:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:b-dgal-HEX-1:5\n10b:a-dman-HEX-1:5\n11b:b-dglc-HEX-1:5\n12b:b-dgal-HEX-1:5\n13s:sulfate\n14b:a-lgal-HEX-1:5|6:d\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3d(2+1)4n\n4:3o(4+1)5d\n5:5o(3+1)6d\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(4+1)9d\n9:5o(6+1)10d\n10:10o(2+1)11d\n11:11o(4+1)12d\n12:11o(6+1)13n\n13:1o(6+1)14d\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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O",
        "oxford": null,
        "mass": 1866.61,
        "motifs": [],
        "termini": [
            "Fuc(a1-6)",
            "Gal(b1-4)"
        ],
        "components": {
            "GlcNAc": 3,
            "Man": 3,
            "Gal": 2,
            "GlcNAc6S": 1,
            "Fuc": 1
        },
        "composition": {
            "Hex": 5,
            "HexNAc": 4,
            "dHex": 1,
            "S": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 13.19475147175157,
        "clusters": {
            "Cluster 0": 53.39,
            "Cluster 1": 14.45,
            "Cluster 2": 12.56,
            "Cluster 3": 10.18,
            "Cluster 4": 9.42
        },
        "coverage_clusters": {
            "Cluster 0": 52.0448,
            "Cluster 1": 13.2962,
            "Cluster 2": 5.282,
            "Cluster 3": 4.5795,
            "Cluster 4": 3.7396,
            "Cluster 5": 3.6971,
            "Cluster 6": 3.5296,
            "Cluster 7": 2.5772,
            "Cluster 8": 1.8098,
            "Cluster 9": 1.6248,
            "Cluster 10": 1.5898,
            "Cluster 11": 1.3474,
            "Cluster 12": 0.9549,
            "Cluster 13": 0.8274,
            "Cluster 14": 0.6949,
            "Cluster 15": 0.5649,
            "Cluster 16": 0.5274,
            "Cluster 17": 0.5074,
            "Cluster 18": 0.3,
            "Cluster 19": 0.21,
            "Cluster 20": 0.085,
            "Cluster 21": 0.065,
            "Cluster 22": 0.0625,
            "Cluster 23": 0.0375,
            "Cluster 24": 0.0375,
            "Cluster 25": 0.0075
        },
        "silhouette_scores": {
            "2": 0.40608159412552736,
            "3": 0.45926207115393786,
            "4": 0.2924861199237449,
            "5": 0.3752320134496965,
            "6": 0.2909249886656388,
            "7": 0.2681544539521738,
            "8": 0.2696844654209117
        },
        "coverage_clusters_per_main": {
            "0": [
                5,
                7,
                21
            ],
            "1": [
                0,
                18,
                25
            ],
            "2": [
                1,
                2,
                4,
                6,
                11,
                12,
                13,
                16,
                17,
                22,
                23,
                24
            ],
            "3": [
                3,
                8,
                9,
                15,
                20
            ],
            "4": [
                10,
                14,
                19
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.14490390456734376,
                0.1331952399796202,
                0.08125920445225951,
                0.06356078488346029,
                0.053045269216360325,
                0.0456298751326177,
                0.024756072186112768,
                0.02177051963119428,
                0.019854786490665268,
                0.01849461306991454
            ],
            "cumulative_variance": [
                0.14490390456734376,
                0.27809914454696394,
                0.3593583489992235,
                0.42291913388268376,
                0.4759644030990441,
                0.5215942782316618,
                0.5463503504177746,
                0.5681208700489688,
                0.5879756565396341,
                0.6064702696095486
            ],
            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00049",
        "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
        "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-",
        "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-α-D-GlcpNAc-(1→",
        "glytoucan": "G87411OD",
        "wurcs": "WURCS=2.0/7,10,9/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-4-6-5-7/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1"
    },
    "beta": {
        "ID": "GS00049",
        "name": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-2DManpa1-3[DGalpb1-4DGlcpNAc[6S]b1-2DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
        "iupac": "Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc6S(b1-2)Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-",
        "iupac_extended": "β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc6S-(1→2)-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-β-D-GlcpNAc-(1→",
        "glytoucan": "G16588UI",
        "wurcs": "WURCS=2.0/6,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5]/1-1-2-3-1-4-3-5-4-6/a4-b1_a6-j1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_h4-i1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "Fucosylated N-Glycan",
            "N-Glycan"
        ]
    }
}