{
    "archetype": {
        "ID": "GS00038",
        "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
        "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpA",
        "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA",
        "iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(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-GlcpNAc6S-(1→4)-D-GlcA",
        "glytoucan": "G85907IW",
        "wurcs": "WURCS=2.0/8,10,9/[u2122A][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/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\n3b:a-lido-HEX-1:5|-1:a\n4b:a-dglc-HEX-1:5\n5s:n-sulfate\n6b:b-dglc-HEX-1:5|-1:a\n7b:a-dglc-HEX-1:5\n8s:n-acetyl\n9b:b-dglc-HEX-1:5|-1:a\n10b:a-dglc-HEX-1:5\n11b:a-lido-HEX-1:5\n12s:sulfate\n13b:a-dglc-HEX-1:5\n14s:sulfate\n15s:sulfate\n16s:sulfate\nLIN\n1:1o(4+1)2d\n2:2o(4+1)3d\n3:3o(4+1)4d\n4:4d(-1+1)5n\n5:4o(4+1)6d\n6:6o(4+1)7d\n7:7d(2+1)8n\n8:7o(4+1)9d\n9:9o(4+1)10d\n10:10o(4+1)11d\n11:11o(2+1)12n\n12:11o(4+1)13d\n13:13o(6+1)14n\n14:10o(6+1)15n\n15:2o(6+1)16n\n",
        "smiles": "O1C(O)[C@H](O)[C@@H](O)[C@H](O[C@H]2O[C@H](COS(=O)(=O)O)[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](COS(=O)(=O)O)[C@@H](O[C@@H]9O[C@@H](C(=O)O)[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]%10NS(=O)(=O)O)[C@H](O)[C@H]9OS(=O)(=O)O)[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": 2347.23,
        "motifs": [],
        "termini": [
            "GlcNS6S(a1-4)"
        ],
        "components": {
            "GlcA": 3,
            "GlcNS6S": 2,
            "IdoA2S": 1,
            "GlcNAc": 1,
            "GlcNS": 1,
            "IdoA": 1,
            "GlcNAc6S": 1
        },
        "composition": {
            "HexA": 5,
            "HexN": 3,
            "HexNAc": 2,
            "S": 7
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 14.330341218531428,
        "clusters": {
            "Cluster 0": 46.19,
            "Cluster 1": 22.5,
            "Cluster 2": 13.76,
            "Cluster 3": 13.48,
            "Cluster 4": 4.08
        },
        "coverage_clusters": {
            "Cluster 0": 39.32,
            "Cluster 1": 28.6733,
            "Cluster 2": 11.0867,
            "Cluster 3": 3.52,
            "Cluster 4": 3.4667,
            "Cluster 5": 2.36,
            "Cluster 6": 2.34,
            "Cluster 7": 1.7933,
            "Cluster 8": 1.6233,
            "Cluster 9": 1.4367,
            "Cluster 10": 1.1,
            "Cluster 11": 0.5633,
            "Cluster 12": 0.53,
            "Cluster 13": 0.44,
            "Cluster 14": 0.3767,
            "Cluster 15": 0.2967,
            "Cluster 16": 0.17,
            "Cluster 17": 0.16,
            "Cluster 18": 0.12,
            "Cluster 19": 0.0933,
            "Cluster 20": 0.09,
            "Cluster 21": 0.0833,
            "Cluster 22": 0.08,
            "Cluster 23": 0.07,
            "Cluster 24": 0.05,
            "Cluster 25": 0.03,
            "Cluster 26": 0.03,
            "Cluster 27": 0.0267,
            "Cluster 28": 0.0267,
            "Cluster 29": 0.0167,
            "Cluster 30": 0.0167,
            "Cluster 31": 0.0067,
            "Cluster 32": 0.0033
        },
        "silhouette_scores": {
            "2": 0.45570889025052475,
            "3": 0.25682904576868615,
            "4": 0.25859437278396086,
            "5": 0.25452287710940974,
            "6": 0.23659641330955336,
            "7": 0.23885475731107905,
            "8": 0.23359492296690237
        },
        "coverage_clusters_per_main": {
            "0": [
                21,
                22,
                30
            ],
            "1": [
                7,
                11,
                19,
                29
            ],
            "2": [
                1,
                2,
                3,
                4,
                5,
                6,
                8,
                9,
                10,
                12,
                14,
                15,
                16,
                20,
                24,
                26,
                28,
                31,
                32
            ],
            "3": [
                17,
                18,
                23,
                25
            ],
            "4": [
                0,
                13,
                27
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.17822013547338628,
                0.07018154476977394,
                0.06602587399402841,
                0.046955135046021265,
                0.041462419618696775,
                0.03462651860346469,
                0.027450776356893525,
                0.022765434939084356,
                0.0201311243031326,
                0.017843014421079707
            ],
            "cumulative_variance": [
                0.17822013547338628,
                0.24840168024316023,
                0.31442755423718866,
                0.36138268928320993,
                0.4028451089019067,
                0.4374716275053714,
                0.4649224038622649,
                0.48768783880134925,
                0.5078189631044818,
                0.5256619775255615
            ],
            "n_components": 10
        },
        "length": 1.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j_GAG",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00038",
        "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
        "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAa1-OH",
        "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(a1-",
        "iupac_extended": "α-D-GlcpN2,6S2-(1→4)-α-L-IdopA2S-(1→4)-α-D-GlcpN2,6S2-(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-GlcpNAc6S-(1→4)-α-D-GlcpA-(1→",
        "glytoucan": null,
        "wurcs": "WURCS=2.0/8,10,9/[a2122A-1a_1-5][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5][a2122h-1a_1-5_2*NSO/3=O/3=O][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NSO/3=O/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4-5-6-5-7-8-7/a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1_g4-h1_h4-i1_i4-j1"
    },
    "beta": {
        "ID": "GS00038",
        "name": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
        "glycam": "DGlcpNS[6S]a1-4LIdopA[2S]a1-4DGlcpNS[6S]a1-4DGlcpAb1-4DGlcpNAca1-4DGlcpAb1-4DGlcpNSa1-4LIdopAa1-4DGlcpNAc[6S]a1-4DGlcpAb1-OH",
        "iupac": "GlcNS6S(a1-4)IdoA2S(a1-4)GlcNS6S(a1-4)GlcA(b1-4)GlcNAc(a1-4)GlcA(b1-4)GlcNS(a1-4)IdoA(a1-4)GlcNAc6S(a1-4)GlcA(b1-",
        "iupac_extended": null,
        "glytoucan": null,
        "wurcs": null
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "GAG"
        ]
    }
}