{
    "archetype": {
        "ID": "GS00036",
        "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
        "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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)-D-GlcNAc",
        "glytoucan": "G03346FO",
        "wurcs": "WURCS=2.0/6,14,13/[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][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2",
        "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-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n11s:n-acetyl\n12b:a-dman-HEX-1:5\n13b:b-dglc-HEX-1:5\n14s:n-acetyl\n15b:b-dgal-HEX-1:5\n16b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n17s:n-acetyl\n18b:b-dglc-HEX-1:5\n19s:n-acetyl\n20b:b-dgal-HEX-1:5\n21b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n22s:n-acetyl\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\n9:9o(6+2)10d\n10:10d(5+1)11n\n11:5o(6+1)12d\n12:12o(2+1)13d\n13:13d(2+1)14n\n14:13o(4+1)15d\n15:15o(6+2)16d\n16:16d(5+1)17n\n17:12o(6+1)18d\n18:18d(2+1)19n\n19:18o(4+1)20d\n20:20o(6+2)21d\n21:21d(5+1)22n\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@]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](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@]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](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@]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](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",
        "oxford": "A3G3S3",
        "mass": 2879.01,
        "motifs": [
            {
                "motif": "G00030MO",
                "motif_label": "N-Glycan complex"
            },
            {
                "motif": "G00055MO",
                "motif_label": "Type 2 LN"
            },
            {
                "motif": "G00055MO",
                "motif_label": "N-acetyllactosamine"
            }
        ],
        "termini": [
            "Neu5Ac(a2-6)"
        ],
        "components": {
            "GlcNAc": 5,
            "Neu5Ac": 3,
            "Gal": 3,
            "Man": 3
        },
        "composition": {
            "Hex": 6,
            "HexNAc": 5,
            "Neu5Ac": 3
        },
        "rot_bonds": 57,
        "hbond_donor": 50,
        "hbond_acceptor": 80,
        "entropy": 14.891173844920969,
        "clusters": {
            "Cluster 0": 32.55,
            "Cluster 1": 22.85,
            "Cluster 2": 17.84,
            "Cluster 3": 14.32,
            "Cluster 4": 12.44
        },
        "coverage_clusters": {
            "Cluster 0": 9.6875,
            "Cluster 1": 8.75,
            "Cluster 2": 5.9875,
            "Cluster 3": 4.7375,
            "Cluster 4": 4.5,
            "Cluster 5": 4.3,
            "Cluster 6": 4.175,
            "Cluster 7": 4.025,
            "Cluster 8": 3.9875,
            "Cluster 9": 3.975,
            "Cluster 10": 3.5625,
            "Cluster 11": 3.375,
            "Cluster 12": 3.075,
            "Cluster 13": 2.75,
            "Cluster 14": 2.7,
            "Cluster 15": 2.6875,
            "Cluster 16": 2.4375,
            "Cluster 17": 2.3625,
            "Cluster 18": 2.2625,
            "Cluster 19": 2.2,
            "Cluster 20": 2.075,
            "Cluster 21": 1.725,
            "Cluster 22": 1.7,
            "Cluster 23": 1.525,
            "Cluster 24": 1.475,
            "Cluster 25": 1.3,
            "Cluster 26": 1.2625,
            "Cluster 27": 1.2375,
            "Cluster 28": 1.15,
            "Cluster 29": 1.0,
            "Cluster 30": 0.9,
            "Cluster 31": 0.8,
            "Cluster 32": 0.6375,
            "Cluster 33": 0.4875,
            "Cluster 34": 0.45,
            "Cluster 35": 0.3875,
            "Cluster 36": 0.35
        },
        "silhouette_scores": {
            "2": 0.3163522900005213,
            "3": 0.2959171947048279,
            "4": 0.3259104626553648,
            "5": 0.3330511958331909,
            "6": 0.31932918747642564,
            "7": 0.27059514629307285,
            "8": 0.2679068640652249
        },
        "coverage_clusters_per_main": {
            "0": [
                3,
                12,
                13,
                26,
                30,
                33
            ],
            "1": [
                0,
                6,
                20,
                28,
                29
            ],
            "2": [
                5,
                19,
                21,
                31
            ],
            "3": [
                2,
                7,
                8,
                9,
                11,
                16,
                18,
                22,
                24,
                27,
                35,
                36
            ],
            "4": [
                1,
                4,
                10,
                14,
                15,
                17,
                23,
                25,
                32,
                34
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.14356138791052467,
                0.10723557522206768,
                0.0957977959252806,
                0.05577268553855181,
                0.052339651203856766,
                0.0421663364276969,
                0.031195659341127908,
                0.029344701125891538,
                0.027440608391476492,
                0.019148083086721033
            ],
            "cumulative_variance": [
                0.14356138791052467,
                0.25079696313259237,
                0.34659475905787296,
                0.40236744459642476,
                0.4547070958002815,
                0.4968734322279784,
                0.5280690915691063,
                0.5574137926949978,
                0.5848544010864742,
                0.6040024841731952
            ],
            "n_components": 10
        },
        "length": 4.0,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00036",
        "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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-D-GlcpNAc-(1→",
        "glytoucan": "G55453II",
        "wurcs": "WURCS=2.0/6,14,13/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2"
    },
    "beta": {
        "ID": "GS00036",
        "name": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→6)-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)-β-D-GlcpNAc-(1→",
        "glytoucan": "G25505UF",
        "wurcs": "WURCS=2.0/5,14,13/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-4-5-1-4-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2"
    },
    "search_meta": {
        "common_names": [
            "A3G3S3"
        ],
        "description": "",
        "keywords": [
            "N-Glycan"
        ]
    }
}