{
    "archetype": {
        "ID": "GS00040",
        "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
        "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpA",
        "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA",
        "iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-D-GlcA",
        "glytoucan": "G87877UE",
        "wurcs": "WURCS=2.0/5,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5|-1:a\n2b:a-dglc-HEX-1:5\n3s:n-acetyl\n4b:a-lido-HEX-1:5|-1:a\n5b:a-dglc-HEX-1:5\n6s:n-sulfate\n7b:b-dglc-HEX-1:5|-1:a\n8b:a-dglc-HEX-1:5\n9s:n-acetyl\n10b:b-dglc-HEX-1:5|-1:a\n11b:a-dglc-HEX-1:5\n12s:n-sulfate\n13b:a-lido-HEX-1:5|-1:a\n14b:a-dglc-HEX-1:5\n15s:n-sulfate\nLIN\n1:1o(4+1)2d\n2:2d(2+1)3n\n3:2o(4+1)4d\n4:4o(4+1)5d\n5:5d(-1+1)6n\n6:5o(4+1)7d\n7:7o(4+1)8d\n8:8d(2+1)9n\n9:8o(4+1)10d\n10:10o(4+1)11d\n11:11d(-1+1)12n\n12:11o(4+1)13d\n13:13o(4+1)14d\n14:14d(-1+1)15n\n",
        "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NS(=O)(=O)O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8NS(=O)(=O)O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NS(=O)(=O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1C(=O)O",
        "oxford": null,
        "mass": 2027.41,
        "motifs": [],
        "termini": [
            "GlcNS(a1-4)"
        ],
        "components": {
            "GlcNS": 3,
            "GlcA": 3,
            "IdoA": 2,
            "GlcNAc": 2
        },
        "composition": {
            "HexA": 5,
            "HexN": 3,
            "HexNAc": 2,
            "S": 3
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 13.704902004871958,
        "clusters": {
            "Cluster 0": 43.21,
            "Cluster 1": 31.28,
            "Cluster 2": 12.91,
            "Cluster 3": 10.83,
            "Cluster 4": 1.77
        },
        "coverage_clusters": {
            "Cluster 0": 42.3179,
            "Cluster 1": 23.8787,
            "Cluster 2": 11.1559,
            "Cluster 3": 4.4184,
            "Cluster 4": 4.4084,
            "Cluster 5": 4.3672,
            "Cluster 6": 3.3316,
            "Cluster 7": 1.5569,
            "Cluster 8": 1.0412,
            "Cluster 9": 0.7812,
            "Cluster 10": 0.6645,
            "Cluster 11": 0.3678,
            "Cluster 12": 0.3167,
            "Cluster 13": 0.2334,
            "Cluster 14": 0.1811,
            "Cluster 15": 0.1556,
            "Cluster 16": 0.1378,
            "Cluster 17": 0.1311,
            "Cluster 18": 0.1167,
            "Cluster 19": 0.1133,
            "Cluster 20": 0.0867,
            "Cluster 21": 0.0711,
            "Cluster 22": 0.0545,
            "Cluster 23": 0.0333,
            "Cluster 24": 0.0211,
            "Cluster 25": 0.0167,
            "Cluster 26": 0.0156,
            "Cluster 27": 0.0144,
            "Cluster 28": 0.0111
        },
        "silhouette_scores": {
            "2": 0.5404357041434086,
            "3": 0.35089389871719073,
            "4": 0.23023185875817367,
            "5": 0.24396701513271257,
            "6": 0.25079647085277196,
            "7": 0.2570566646027742,
            "8": 0.2422793877385002
        },
        "coverage_clusters_per_main": {
            "0": [
                11,
                13
            ],
            "1": [
                1,
                3,
                6,
                15,
                16,
                24,
                25
            ],
            "2": [
                2,
                10,
                14,
                19,
                20,
                26
            ],
            "3": [
                4,
                5,
                7,
                8,
                9,
                12,
                17,
                18,
                22,
                23,
                28
            ],
            "4": [
                0,
                21,
                27
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.2603447592889585,
                0.08781123397366335,
                0.05334439913943329,
                0.049423602268955535,
                0.035518390774922456,
                0.029035154052733974,
                0.02581097169158071,
                0.02149128160463206,
                0.01845650642096005,
                0.015686937206596592
            ],
            "cumulative_variance": [
                0.2603447592889585,
                0.34815599326262187,
                0.40150039240205515,
                0.4509239946710107,
                0.48644238544593316,
                0.5154775394986671,
                0.5412885111902479,
                0.56277979279488,
                0.5812362992158401,
                0.5969232364224367
            ],
            "n_components": 10
        },
        "length": 1.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j_GAG",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00040",
        "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
        "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAa1-OH",
        "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(a1-",
        "iupac_extended": "α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpN2S-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpNAc-(1→4)-β-D-GlcpA-(1→4)-α-D-GlcpN2S-(1→4)-α-L-IdopA-(1→4)-α-D-GlcpNAc-(1→4)-α-D-GlcpA-(1→",
        "glytoucan": null,
        "wurcs": "WURCS=2.0/5,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5]/1-2-3-4-5-2-5-4-3-4/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1"
    },
    "beta": {
        "ID": "GS00040",
        "name": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
        "glycam": "DGlcpNSa1-4LIdopAa1-4DGlcpNSa1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAca1-4DGlcpAb1-OH",
        "iupac": "GlcNS(a1-4)IdoA(a1-4)GlcNS(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc(a1-4)GlcA(b1-",
        "iupac_extended": null,
        "glytoucan": null,
        "wurcs": null
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "GAG"
        ]
    }
}