{
    "archetype": {
        "ID": "GS00012",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAc",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-D-GlcNAc",
        "glytoucan": "G18712XX",
        "wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:a-dgal-HEX-1:5\n4s:n-acetyl\n5b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n6s:n-acetyl\nLIN\n1:1d(2+1)2n\n2:1o(3+1)3d\n3:3d(2+1)4n\n4:3o(6+2)5d\n5:5d(5+1)6n\n",
        "smiles": "O1C(O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1CO",
        "oxford": null,
        "mass": 715.26,
        "motifs": [],
        "termini": [
            "Neu5Ac(a2-6)"
        ],
        "components": {
            "Neu5Ac": 1,
            "GalNAc": 1,
            "GlcNAc": 1
        },
        "composition": {
            "HexNAc": 2,
            "Neu5Ac": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 9.953736646404774,
        "clusters": {
            "Cluster 0": 40.41,
            "Cluster 1": 26.52,
            "Cluster 2": 14.62,
            "Cluster 3": 12.53,
            "Cluster 4": 5.93
        },
        "coverage_clusters": {
            "Cluster 0": 30.445,
            "Cluster 1": 24.6525,
            "Cluster 2": 18.84,
            "Cluster 3": 9.76,
            "Cluster 4": 3.52,
            "Cluster 5": 3.255,
            "Cluster 6": 2.61,
            "Cluster 7": 2.335,
            "Cluster 8": 1.39,
            "Cluster 9": 1.0525,
            "Cluster 10": 0.95,
            "Cluster 11": 0.63,
            "Cluster 12": 0.4775,
            "Cluster 13": 0.0825
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        "silhouette_scores": {
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            "3": 0.43168473891307074,
            "4": 0.45643334140423014,
            "5": 0.3853843908691513,
            "6": 0.28814897826772934,
            "7": 0.29404207313112773,
            "8": 0.3470734904603066
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        "coverage_clusters_per_main": {
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            "1": [
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            "2": [
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            ],
            "3": [
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                7,
                10,
                12,
                13
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            "4": [
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        "pca_variance": {
            "explained_variance_ratio": [
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                0.09809360600146419,
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                0.057904579686617455,
                0.04890639028455224,
                0.0324673593220714,
                0.031907719894417624,
                0.030066622659402725,
                0.027360951236409033,
                0.02070132122685705
            ],
            "cumulative_variance": [
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                0.28113014462247743,
                0.3621128216111319,
                0.42001740129774934,
                0.4689237915823016,
                0.5013911509043729,
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                0.5633654934581933,
                0.5907264446946023,
                0.6114277659214594
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            "n_components": 10
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        "length": 2.0,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "Neutralising only."
    },
    "alpha": {
        "ID": "GS00012",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-α-D-GlcpNAc-(1→",
        "glytoucan": "G92980RJ",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2"
    },
    "beta": {
        "ID": "GS00012",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GlcNAc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-β-D-GlcpNAc-(1→",
        "glytoucan": "G56098KF",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b6-c2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}