{
    "archetype": {
        "ID": "GS00022",
        "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc",
        "glytoucan": "G58611PK",
        "wurcs": "WURCS=2.0/7,13,12/[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][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-4-2-5-2-6-5-7/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2",
        "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\n12s:n-acetyl\n13b:b-dgal-HEX-1:5\n14b:b-dglc-HEX-1:5\n15s:n-acetyl\n16b:a-lgal-HEX-1:5|6:d\n17b:b-dgal-HEX-1:5\n18b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n19s: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\n9:5o(6+1)10d\n10:10o(2+1)11d\n11:11d(2+1)12n\n12:11o(4+1)13d\n13:10o(6+1)14d\n14:14d(2+1)15n\n15:14o(3+1)16d\n16:14o(4+1)17d\n17:17o(3+2)18d\n18:18d(5+1)19n\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]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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@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": null,
        "mass": 2442.88,
        "motifs": [],
        "termini": [
            "Fuc(a1-3)",
            "Gal(b1-4)",
            "Neu5Ac(a2-3)"
        ],
        "components": {
            "GlcNAc": 5,
            "Gal": 3,
            "Man": 3,
            "Neu5Ac": 1,
            "Fuc": 1
        },
        "composition": {
            "Hex": 6,
            "HexNAc": 5,
            "Neu5Ac": 1,
            "dHex": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 14.023428599468765,
        "clusters": {
            "Cluster 0": 28.68,
            "Cluster 1": 26.33,
            "Cluster 2": 24.76,
            "Cluster 3": 14.13,
            "Cluster 4": 6.1
        },
        "coverage_clusters": {
            "Cluster 0": 18.3889,
            "Cluster 1": 7.9444,
            "Cluster 2": 6.2667,
            "Cluster 3": 6.2333,
            "Cluster 4": 5.9,
            "Cluster 5": 5.7778,
            "Cluster 6": 4.8444,
            "Cluster 7": 4.6444,
            "Cluster 8": 4.4778,
            "Cluster 9": 4.3667,
            "Cluster 10": 3.6556,
            "Cluster 11": 3.5111,
            "Cluster 12": 2.8556,
            "Cluster 13": 2.7778,
            "Cluster 14": 2.7333,
            "Cluster 15": 2.0556,
            "Cluster 16": 1.6667,
            "Cluster 17": 1.6,
            "Cluster 18": 1.5,
            "Cluster 19": 1.1889,
            "Cluster 20": 1.1778,
            "Cluster 21": 1.0111,
            "Cluster 22": 0.9222,
            "Cluster 23": 0.8889,
            "Cluster 24": 0.8333,
            "Cluster 25": 0.6222,
            "Cluster 26": 0.6222,
            "Cluster 27": 0.6111,
            "Cluster 28": 0.3556,
            "Cluster 29": 0.3222,
            "Cluster 30": 0.2444
        },
        "silhouette_scores": {
            "2": 0.41178854415966015,
            "3": 0.3686875502423493,
            "4": 0.34387381987246485,
            "5": 0.34307863037031255,
            "6": 0.3573993083733689,
            "7": 0.33162898429257576,
            "8": 0.33580919949906907
        },
        "coverage_clusters_per_main": {
            "0": [
                6,
                7,
                11,
                12,
                15,
                17,
                18,
                21,
                27
            ],
            "1": [
                5,
                10,
                16,
                24,
                28,
                30
            ],
            "2": [
                0,
                8,
                22,
                29
            ],
            "3": [
                2,
                4,
                14,
                23,
                25
            ],
            "4": [
                1,
                3,
                9,
                13,
                19,
                20,
                26
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.22663761617429684,
                0.11086596560292429,
                0.07352947159692062,
                0.04332588441188757,
                0.04110508854887744,
                0.036780625351956024,
                0.02976816951965241,
                0.02722746293770975,
                0.01991291259340871,
                0.018435396499221678
            ],
            "cumulative_variance": [
                0.22663761617429684,
                0.3375035817772211,
                0.41103305337414175,
                0.4543589377860293,
                0.49546402633490677,
                0.5322446516868627,
                0.5620128212065152,
                0.5892402841442249,
                0.6091531967376336,
                0.6275885932368552
            ],
            "n_components": 10
        },
        "length": 4.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00022",
        "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-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": "G38887NC",
        "wurcs": "WURCS=2.0/7,13,12/[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][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-4-2-5-2-6-5-7/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2"
    },
    "beta": {
        "ID": "GS00022",
        "name": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DNeup5Aca2-3DGalpb1-4[LFucpa1-3]DGlcpNAcb1-6[DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-6)[Gal(b1-4)GlcNAc(b1-2)]Man(a1-6)[Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)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-GlcpNAc-(1→2)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-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": "G11541AS",
        "wurcs": "WURCS=2.0/6,13,12/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-3-1-4-1-5-4-6/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e4-f1_g2-h1_g6-j1_h4-i1_j3-k1_j4-l1_l3-m2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "Biantennary N-Glycan",
            "Complex N-Glycan",
            "N-Glycan"
        ]
    }
}