{
    "archetype": {
        "ID": "GS00178",
        "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
        "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
        "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc",
        "glytoucan": "G00028MO",
        "wurcs": "WURCS=2.0/4,7,6/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1",
        "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:a-dman-HEX-1:5\n8b:a-dman-HEX-1:5\n9b:a-dman-HEX-1:5\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\n6:5o(6+1)7d\n7:7o(3+1)8d\n8:7o(6+1)9d\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](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO",
        "oxford": null,
        "mass": 1234.43,
        "motifs": [
            {
                "motif": "G00028MO",
                "motif_label": "N-Glycan high mannose"
            }
        ],
        "termini": [
            "Man(a1-3)",
            "Man(a1-6)"
        ],
        "components": {
            "Man": 5,
            "GlcNAc": 2
        },
        "composition": {
            "Hex": 5,
            "HexNAc": 2
        },
        "rot_bonds": 21,
        "hbond_donor": 23,
        "hbond_acceptor": 36,
        "entropy": 12.022789125027671,
        "clusters": {
            "Cluster 0": 39.62,
            "Cluster 1": 25.16,
            "Cluster 2": 15.31,
            "Cluster 3": 10.08,
            "Cluster 4": 9.84
        },
        "coverage_clusters": {
            "Cluster 0": 17.0558,
            "Cluster 1": 15.491,
            "Cluster 2": 12.5087,
            "Cluster 3": 10.5089,
            "Cluster 4": 9.899,
            "Cluster 5": 5.9819,
            "Cluster 6": 4.6195,
            "Cluster 7": 3.9771,
            "Cluster 8": 3.1472,
            "Cluster 9": 2.9897,
            "Cluster 10": 2.8747,
            "Cluster 11": 2.0848,
            "Cluster 12": 1.8873,
            "Cluster 13": 1.7173,
            "Cluster 14": 1.3274,
            "Cluster 15": 1.1099,
            "Cluster 16": 1.1074,
            "Cluster 17": 0.9249,
            "Cluster 18": 0.49,
            "Cluster 19": 0.2475,
            "Cluster 20": 0.05
        },
        "silhouette_scores": {
            "2": 0.44705424629230356,
            "3": 0.4039419035919845,
            "4": 0.39234310820785334,
            "5": 0.4084344212702444,
            "6": 0.39602822961688594,
            "7": 0.3676029264654548,
            "8": 0.3751401424456837
        },
        "coverage_clusters_per_main": {
            "0": [
                4,
                15,
                16
            ],
            "1": [
                0,
                8,
                11,
                13,
                14,
                17,
                20
            ],
            "2": [
                1,
                5,
                7,
                18,
                19
            ],
            "3": [
                3,
                9,
                12
            ],
            "4": [
                2,
                6,
                10
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.20610458931887654,
                0.08486352130312784,
                0.07207709276859148,
                0.05403961562880095,
                0.05162331698315014,
                0.037556479003294924,
                0.031086024885780727,
                0.029330442671743246,
                0.024266016616106216,
                0.020758925304597456
            ],
            "cumulative_variance": [
                0.20610458931887654,
                0.2909681106220044,
                0.36304520339059587,
                0.4170848190193968,
                0.46870813600254696,
                0.5062646150058419,
                0.5373506398916226,
                0.5666810825633658,
                0.590947099179472,
                0.6117060244840694
            ],
            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00178",
        "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
        "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→",
        "glytoucan": "G58214IQ",
        "wurcs": "WURCS=2.0/4,7,6/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-2-3-4-4-4-4/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1"
    },
    "beta": {
        "ID": "GS00178",
        "name": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "glycam": "DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "iupac": "Man(a1-3)[Man(a1-6)]Man(a1-6)[Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
        "iupac_extended": "α-D-Manp-(1→3)[α-D-Manp-(1→3)[α-D-Manp-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→",
        "glytoucan": "G55220VL",
        "wurcs": "WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "N-Glycan",
            "Oligomannose"
        ]
    }
}