{
    "archetype": {
        "ID": "GS00032",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G46171QF",
        "wurcs": "WURCS=2.0/7,15,14/[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]/1-2-3-4-2-5-6-7-4-2-6-7-2-6-7/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2",
        "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:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n18s:n-acetyl\n19b:b-dglc-HEX-1:5\n20s:n-acetyl\n21b:b-dgal-HEX-1:5\n22b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n23s: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(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\n16:16o(6+2)17d\n17:17d(5+1)18n\n18:13o(6+1)19d\n19:19d(2+1)20n\n20:19o(4+1)21d\n21:21o(3+2)22d\n22:22d(5+1)23n\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@]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]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@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",
        "oxford": null,
        "mass": 3025.07,
        "motifs": [],
        "termini": [
            "Fuc(a1-3)",
            "Neu5Ac(a2-6)",
            "Neu5Ac(a2-3)"
        ],
        "components": {
            "GlcNAc": 5,
            "Neu5Ac": 3,
            "Gal": 3,
            "Man": 3,
            "Fuc": 1
        },
        "composition": {
            "Hex": 6,
            "HexNAc": 5,
            "Neu5Ac": 3,
            "dHex": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 14.972448844362358,
        "clusters": {
            "Cluster 0": 34.3,
            "Cluster 1": 19.34,
            "Cluster 2": 18.99,
            "Cluster 3": 14.82,
            "Cluster 4": 12.55
        },
        "coverage_clusters": {
            "Cluster 0": 11.6,
            "Cluster 1": 8.9375,
            "Cluster 2": 7.9125,
            "Cluster 3": 6.7,
            "Cluster 4": 6.3125,
            "Cluster 5": 5.4,
            "Cluster 6": 5.1125,
            "Cluster 7": 4.8375,
            "Cluster 8": 4.5625,
            "Cluster 9": 4.4,
            "Cluster 10": 4.125,
            "Cluster 11": 2.9,
            "Cluster 12": 2.225,
            "Cluster 13": 2.1375,
            "Cluster 14": 2.0625,
            "Cluster 15": 1.85,
            "Cluster 16": 1.475,
            "Cluster 17": 1.425,
            "Cluster 18": 1.3875,
            "Cluster 19": 1.275,
            "Cluster 20": 1.275,
            "Cluster 21": 1.275,
            "Cluster 22": 1.275,
            "Cluster 23": 1.15,
            "Cluster 24": 1.075,
            "Cluster 25": 1.0625,
            "Cluster 26": 1.025,
            "Cluster 27": 0.8125,
            "Cluster 28": 0.775,
            "Cluster 29": 0.6875,
            "Cluster 30": 0.625,
            "Cluster 31": 0.575,
            "Cluster 32": 0.4375,
            "Cluster 33": 0.4125,
            "Cluster 34": 0.35,
            "Cluster 35": 0.3375,
            "Cluster 36": 0.1125,
            "Cluster 37": 0.1
        },
        "silhouette_scores": {
            "2": 0.2704018159464119,
            "3": 0.35007843363351987,
            "4": 0.3472369031212646,
            "5": 0.34939691593061367,
            "6": 0.33596296376091456,
            "7": 0.30396514757411114,
            "8": 0.3123355096651858
        },
        "coverage_clusters_per_main": {
            "0": [
                3,
                8,
                17,
                24,
                33,
                35
            ],
            "1": [
                6,
                10,
                13,
                18,
                22,
                26,
                28,
                31
            ],
            "2": [
                0,
                4,
                12,
                16,
                27,
                29,
                36
            ],
            "3": [
                2,
                7,
                15,
                20,
                30,
                34,
                37
            ],
            "4": [
                1,
                5,
                9,
                11,
                14,
                19,
                21,
                23,
                25,
                32
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.14255199222485426,
                0.12446242912044336,
                0.08621526232714108,
                0.061020723760575414,
                0.04726177261679942,
                0.044106412381584116,
                0.03414166349551028,
                0.02697656940929443,
                0.025137385167505077,
                0.020592588854535257
            ],
            "cumulative_variance": [
                0.14255199222485426,
                0.2670144213452976,
                0.3532296836724387,
                0.4142504074330141,
                0.46151218004981354,
                0.5056185924313976,
                0.5397602559269079,
                0.5667368253362023,
                0.5918742105037074,
                0.6124667993582427
            ],
            "n_components": 10
        },
        "length": 4.0,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00032",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G82941MZ",
        "wurcs": "WURCS=2.0/7,15,14/[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]/1-2-3-4-2-5-6-7-4-2-6-7-2-6-7/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2"
    },
    "beta": {
        "ID": "GS00032",
        "name": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-6DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-3)[Neu5Ac(a2-6)Gal(b1-4)GlcNAc(b1-2)[Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)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)[α-D-Neup5Ac-(2→6)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-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": "G99801VV",
        "wurcs": "WURCS=2.0/6,15,14/[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]/1-1-2-3-1-4-5-6-3-1-5-6-1-5-6/a4-b1_b4-c1_c3-d1_c6-i1_d2-e1_e3-f1_e4-g1_g3-h2_i2-j1_i6-m1_j4-k1_k6-l2_m4-n1_n3-o2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "N-Glycan"
        ]
    }
}