{
    "archetype": {
        "ID": "GS00046",
        "name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAc",
        "iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc",
        "iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-GlcNAc",
        "glytoucan": "G73559DL",
        "wurcs": "WURCS=2.0/3,3,2/[u2122h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2",
        "glycoct": "RES\n1b:b-dglc-HEX-1:5\n2s:n-acetyl\n3b:b-dgal-HEX-1:5\n4b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n5s:n-glycolyl\nLIN\n1:1d(2+1)2n\n2:1o(4+1)3d\n3:3o(3+2)4d\n4:4d(5+1)5n\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](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1CO",
        "oxford": null,
        "mass": 690.23,
        "motifs": [],
        "termini": [
            "Neu5Gc(a2-3)"
        ],
        "components": {
            "Neu5Gc": 1,
            "Gal": 1,
            "GlcNAc": 1
        },
        "composition": {
            "Hex": 1,
            "HexNAc": 1,
            "Neu5Gc": 1
        },
        "rot_bonds": 13,
        "hbond_donor": 14,
        "hbond_acceptor": 20,
        "entropy": 10.109497222413992,
        "clusters": {
            "Cluster 0": 34.84,
            "Cluster 1": 25.66,
            "Cluster 2": 18.31,
            "Cluster 3": 12.36,
            "Cluster 4": 8.84
        },
        "coverage_clusters": {
            "Cluster 0": 30.197,
            "Cluster 1": 25.6799,
            "Cluster 2": 20.9179,
            "Cluster 3": 6.0294,
            "Cluster 4": 5.067,
            "Cluster 5": 4.5545,
            "Cluster 6": 2.1073,
            "Cluster 7": 1.6423,
            "Cluster 8": 1.3299,
            "Cluster 9": 1.2799,
            "Cluster 10": 0.7824,
            "Cluster 11": 0.2025,
            "Cluster 12": 0.16,
            "Cluster 13": 0.05
        },
        "silhouette_scores": {
            "2": 0.33521657099657926,
            "3": 0.36638469928285716,
            "4": 0.40664510173335483,
            "5": 0.4647808882510086,
            "6": 0.4639662383423318,
            "7": 0.3730779476853948,
            "8": 0.3830513713741559
        },
        "coverage_clusters_per_main": {
            "0": [
                11
            ],
            "1": [
                2,
                6,
                12
            ],
            "2": [
                4,
                8
            ],
            "3": [
                0
            ],
            "4": [
                1,
                3,
                5,
                7,
                9,
                10,
                13
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.14791462485541956,
                0.14042901758952964,
                0.10087858183414065,
                0.04986011416593439,
                0.03889255147387461,
                0.03770576448219058,
                0.03682031182253596,
                0.02672748008117583,
                0.023318124321793875,
                0.02132604315209781
            ],
            "cumulative_variance": [
                0.14791462485541956,
                0.2883436424449492,
                0.38922222427908987,
                0.43908233844502426,
                0.47797488991889886,
                0.5156806544010895,
                0.5525009662236254,
                0.5792284463048013,
                0.6025465706265952,
                0.6238726137786931
            ],
            "n_components": 10
        },
        "length": 2.0,
        "package": "GROMACS",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "150"
    },
    "alpha": {
        "ID": "GS00046",
        "name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc(a1-",
        "iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-GlcpNAc-(1→",
        "glytoucan": "G31932HA",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
    },
    "beta": {
        "ID": "GS00046",
        "name": "DNeup5Gca2-3DGalpb1-4DGlcpNAca1-OH",
        "glycam": "DNeup5Gca2-3DGalpb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Gc(a2-3)Gal(b1-4)GlcNAc(b1-",
        "iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→",
        "glytoucan": "G08169IN",
        "wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": []
    }
}