{
    "archetype": {
        "ID": "GS00024",
        "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAc",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)[α-L-Fucp-(1→6)]-D-GlcNAc",
        "glytoucan": "G16476DW",
        "wurcs": "WURCS=2.0/7,14,13/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1",
        "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:a-lgal-HEX-1:5|6:d\n10b:b-dgal-HEX-1:5\n11b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n12s:n-acetyl\n13b:a-dman-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:b-dgal-HEX-1:5\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-HEX-1:5\n20b: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(3+1)9d\n9:7o(4+1)10d\n10:10o(3+2)11d\n11:11d(5+1)12n\n12:5o(6+1)13d\n13:13o(2+1)14d\n14:14d(2+1)15n\n15:14o(4+1)16d\n16:13o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\n19:1o(6+1)20d\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]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](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](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@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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": 2588.94,
        "motifs": [
            {
                "motif": "G00030MO",
                "motif_label": "N-Glycan complex"
            },
            {
                "motif": "G00054MO",
                "motif_label": "Slex"
            },
            {
                "motif": "G00054MO",
                "motif_label": "Sialyl Lewis x"
            }
        ],
        "termini": [
            "Fuc(a1-3)",
            "Gal(b1-4)",
            "Fuc(a1-6)",
            "Neu5Ac(a2-3)"
        ],
        "components": {
            "GlcNAc": 5,
            "Gal": 3,
            "Man": 3,
            "Fuc": 2,
            "Neu5Ac": 1
        },
        "composition": {
            "Hex": 6,
            "HexNAc": 5,
            "Neu5Ac": 1,
            "dHex": 2
        },
        "rot_bonds": 47,
        "hbond_donor": 44,
        "hbond_acceptor": 72,
        "entropy": 14.44726515641947,
        "clusters": {
            "Cluster 0": 37.69,
            "Cluster 1": 20.99,
            "Cluster 2": 18.86,
            "Cluster 3": 15.03,
            "Cluster 4": 7.44
        },
        "coverage_clusters": {
            "Cluster 0": 14.475,
            "Cluster 1": 11.275,
            "Cluster 2": 10.7375,
            "Cluster 3": 8.75,
            "Cluster 4": 6.25,
            "Cluster 5": 5.575,
            "Cluster 6": 5.3875,
            "Cluster 7": 4.9875,
            "Cluster 8": 3.5625,
            "Cluster 9": 3.45,
            "Cluster 10": 2.1875,
            "Cluster 11": 2.1,
            "Cluster 12": 2.075,
            "Cluster 13": 2.05,
            "Cluster 14": 1.625,
            "Cluster 15": 1.6125,
            "Cluster 16": 1.5375,
            "Cluster 17": 1.4625,
            "Cluster 18": 1.25,
            "Cluster 19": 1.2,
            "Cluster 20": 1.15,
            "Cluster 21": 1.0375,
            "Cluster 22": 0.85,
            "Cluster 23": 0.7875,
            "Cluster 24": 0.725,
            "Cluster 25": 0.7125,
            "Cluster 26": 0.7,
            "Cluster 27": 0.65,
            "Cluster 28": 0.625,
            "Cluster 29": 0.4625,
            "Cluster 30": 0.2875,
            "Cluster 31": 0.2125,
            "Cluster 32": 0.15,
            "Cluster 33": 0.1
        },
        "silhouette_scores": {
            "2": 0.4030835986594308,
            "3": 0.41213797845278194,
            "4": 0.28184519370791533,
            "5": 0.2782659947384345,
            "6": 0.26049209891150327,
            "7": 0.28602224259339565,
            "8": 0.2683041607918344
        },
        "coverage_clusters_per_main": {
            "0": [
                6,
                10,
                17,
                20,
                23,
                28
            ],
            "1": [
                2,
                3,
                5,
                11,
                18,
                24,
                32,
                33
            ],
            "2": [
                1,
                8,
                9,
                13,
                15,
                21,
                22,
                25,
                31
            ],
            "3": [
                0,
                14,
                16,
                26,
                27,
                30
            ],
            "4": [
                4,
                7,
                12,
                19,
                29
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.19083234311377753,
                0.12045665882545188,
                0.0580365103382071,
                0.051312666846653955,
                0.04640398171182067,
                0.03446913149110076,
                0.03388202685711541,
                0.0276125386685815,
                0.025727441963863795,
                0.02152990811757925
            ],
            "cumulative_variance": [
                0.19083234311377753,
                0.3112890019392294,
                0.36932551227743654,
                0.4206381791240905,
                0.4670421608359112,
                0.501511292327012,
                0.5353933191841274,
                0.5630058578527088,
                0.5887332998165726,
                0.6102632079341519
            ],
            "n_components": 10
        },
        "length": 4.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00024",
        "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-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": "G90342RA",
        "wurcs": "WURCS=2.0/7,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-7-4-2-6-2-6-5/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1"
    },
    "beta": {
        "ID": "GS00024",
        "name": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)[Fuc(a1-6)]GlcNAc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-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": "G11102NL",
        "wurcs": "WURCS=2.0/6,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-6-3-1-5-1-5-4/a4-b1_a6-n1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-l1_j4-k1_l4-m1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "Fucosylated N-Glycan",
            "N-Glycan"
        ]
    }
}