{
    "archetype": {
        "ID": "GS00005",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAc",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-D-GalNAc",
        "glytoucan": "G83524RP",
        "wurcs": "WURCS=2.0/3,3,2/[u2112h_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-dgal-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": {
            "GalNAc": 2,
            "Neu5Ac": 1
        },
        "composition": {
            "HexNAc": 2,
            "Neu5Ac": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 10.437557056822666,
        "clusters": {
            "Cluster 0": 38.07,
            "Cluster 1": 26.34,
            "Cluster 2": 17.14,
            "Cluster 3": 11.86,
            "Cluster 4": 6.59
        },
        "coverage_clusters": {
            "Cluster 0": 30.42,
            "Cluster 1": 20.68,
            "Cluster 2": 15.725,
            "Cluster 3": 10.875,
            "Cluster 4": 7.2025,
            "Cluster 5": 3.79,
            "Cluster 6": 2.6475,
            "Cluster 7": 2.52,
            "Cluster 8": 2.3025,
            "Cluster 9": 1.0475,
            "Cluster 10": 0.7925,
            "Cluster 11": 0.7025,
            "Cluster 12": 0.6325,
            "Cluster 13": 0.5325,
            "Cluster 14": 0.13
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        "silhouette_scores": {
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            "3": 0.31982210979292497,
            "4": 0.24633433675227917,
            "5": 0.2749426973049708,
            "6": 0.2895656265908472,
            "7": 0.2758491855439608,
            "8": 0.2546721962630322
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        "coverage_clusters_per_main": {
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            "3": [
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            "4": [
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        "pca_variance": {
            "explained_variance_ratio": [
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                0.06254711593947809,
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                0.04361091192273983,
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                0.02997687216352789,
                0.02905833833936949,
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                0.021562685553891497
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            "cumulative_variance": [
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                0.29442319007079404,
                0.35697030601027213,
                0.41596802164776464,
                0.4595789335705045,
                0.4950973599108437,
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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": "GS00005",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc(a1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-α-D-GalpNAc-(1→",
        "glytoucan": "G90011PP",
        "wurcs": "WURCS=2.0/2,3,2/[a2112h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2/a3-b1_b6-c2"
    },
    "beta": {
        "ID": "GS00005",
        "name": "DNeup5Aca2-6DGalpNAca1-3DGalpNAca1-OH",
        "glycam": "DNeup5Aca2-6DGalpNAca1-3DGalpNAcb1-OH",
        "iupac": "Neu5Ac(a2-6)GalNAc(a1-3)GalNAc(b1-",
        "iupac_extended": "α-D-Neup5Ac-(2→6)-α-D-GalpNAc-(1→3)-β-D-GalpNAc-(1→",
        "glytoucan": "G22701RO",
        "wurcs": "WURCS=2.0/3,3,2/[a2112h-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": []
    }
}