{
    "archetype": {
        "ID": "GS00027",
        "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAc",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc",
        "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-D-GlcNAc",
        "glytoucan": "G03093CG",
        "wurcs": "WURCS=2.0/7,13,12/[u2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1",
        "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:b-dglc-HEX-1:5\n8s:n-acetyl\n9b:a-lgal-HEX-1:5|6:d\n10b:b-dgal-HEX-1:5\n11b:a-dman-HEX-1:5\n12b:b-dglc-HEX-1:5\n13s:n-acetyl\n14b:b-dgal-HEX-1:5\n15b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n16s:n-acetyl\n17b:b-dglc-HEX-1:5\n18s:n-acetyl\n19b:b-dgal-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\n6:6o(2+1)7d\n7:7d(2+1)8n\n8:7o(3+1)9d\n9:7o(4+1)10d\n10:5o(6+1)11d\n11:11o(2+1)12d\n12:12d(2+1)13n\n13:12o(4+1)14d\n14:14o(3+2)15d\n15:15d(5+1)16n\n16:11o(6+1)17d\n17:17d(2+1)18n\n18:17o(4+1)19d\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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O7)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1CO",
        "oxford": null,
        "mass": 2442.88,
        "motifs": [],
        "termini": [
            "Fuc(a1-3)",
            "Gal(b1-4)",
            "Neu5Ac(a2-3)"
        ],
        "components": {
            "GlcNAc": 5,
            "Gal": 3,
            "Man": 3,
            "Neu5Ac": 1,
            "Fuc": 1
        },
        "composition": {
            "Hex": 6,
            "HexNAc": 5,
            "Neu5Ac": 1,
            "dHex": 1
        },
        "rot_bonds": 1,
        "hbond_donor": 5,
        "hbond_acceptor": 6,
        "entropy": 13.961628002687199,
        "clusters": {
            "Cluster 0": 25.66,
            "Cluster 1": 22.91,
            "Cluster 2": 21.99,
            "Cluster 3": 19.74,
            "Cluster 4": 9.7
        },
        "coverage_clusters": {
            "Cluster 0": 24.3444,
            "Cluster 1": 14.8667,
            "Cluster 2": 7.5333,
            "Cluster 3": 6.5778,
            "Cluster 4": 5.4111,
            "Cluster 5": 4.6778,
            "Cluster 6": 4.1556,
            "Cluster 7": 4.1333,
            "Cluster 8": 3.7667,
            "Cluster 9": 2.8,
            "Cluster 10": 2.3111,
            "Cluster 11": 2.1,
            "Cluster 12": 1.9889,
            "Cluster 13": 1.8667,
            "Cluster 14": 1.6222,
            "Cluster 15": 1.6111,
            "Cluster 16": 1.2667,
            "Cluster 17": 1.1111,
            "Cluster 18": 1.1,
            "Cluster 19": 1.0333,
            "Cluster 20": 1.0111,
            "Cluster 21": 0.8333,
            "Cluster 22": 0.8222,
            "Cluster 23": 0.7444,
            "Cluster 24": 0.6778,
            "Cluster 25": 0.6667,
            "Cluster 26": 0.6,
            "Cluster 27": 0.1556,
            "Cluster 28": 0.0778,
            "Cluster 29": 0.0667,
            "Cluster 30": 0.0667
        },
        "silhouette_scores": {
            "2": 0.3667781863201492,
            "3": 0.401805434982955,
            "4": 0.42556177254975625,
            "5": 0.3448700714577757,
            "6": 0.2942146806758825,
            "7": 0.2613087631957428,
            "8": 0.3027787293809969
        },
        "coverage_clusters_per_main": {
            "0": [
                2,
                5,
                7,
                12,
                16,
                18,
                22,
                25,
                30
            ],
            "1": [
                6,
                9,
                19,
                21
            ],
            "2": [
                1,
                3,
                10,
                11,
                14,
                15,
                17,
                23,
                24,
                27,
                28,
                29
            ],
            "3": [
                0,
                13,
                20
            ],
            "4": [
                4,
                8,
                26
            ]
        },
        "pca_variance": {
            "explained_variance_ratio": [
                0.16299865604649463,
                0.10495857117862582,
                0.08258864052700249,
                0.06113132109958842,
                0.055243360389820285,
                0.04723892661297323,
                0.03490735562210602,
                0.028566966591042266,
                0.025119368109116958,
                0.020548041658497482
            ],
            "cumulative_variance": [
                0.16299865604649463,
                0.26795722722512044,
                0.35054586775212293,
                0.41167718885171134,
                0.46692054924153165,
                0.5141594758545048,
                0.5490668314766108,
                0.5776337980676531,
                0.6027531661767701,
                0.6233012078352675
            ],
            "n_components": 10
        },
        "length": 4.5,
        "package": "AMBER",
        "forcefield": "GLYCAM_06j",
        "temperature": 300.0,
        "pressure": 1.0,
        "salt": "200"
    },
    "alpha": {
        "ID": "GS00027",
        "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAca1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(a1-",
        "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-α-D-GlcpNAc-(1→",
        "glytoucan": "G72138YE",
        "wurcs": "WURCS=2.0/7,13,12/[a2122h-1a_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-6-7-2-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1"
    },
    "beta": {
        "ID": "GS00027",
        "name": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "glycam": "DGalpb1-4DGlcpNAcb1-6[DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-2]DManpa1-6[DGalpb1-4[LFucpa1-3]DGlcpNAcb1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-OH",
        "iupac": "Neu5Ac(a2-3)Gal(b1-4)GlcNAc(b1-2)[Gal(b1-4)GlcNAc(b1-6)]Man(a1-6)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc(b1-",
        "iupac_extended": "β-D-Galp-(1→4)[α-L-Fucp-(1→3)]-β-D-GlcpNAc-(1→2)-α-D-Manp-(1→3)[α-D-Neup5Ac-(2→3)-β-D-Galp-(1→4)-β-D-GlcpNAc-(1→2)[β-D-Galp-(1→4)-β-D-GlcpNAc-(1→6)]-α-D-Manp-(1→6)]-β-D-Manp-(1→4)-β-D-GlcpNAc-(1→4)-β-D-GlcpNAc-(1→",
        "glytoucan": "G31984FM",
        "wurcs": "WURCS=2.0/6,13,12/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-1-2-3-1-4-5-3-1-5-6-1-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_h6-l1_i4-j1_j3-k2_l4-m1"
    },
    "search_meta": {
        "common_names": [],
        "description": "",
        "keywords": [
            "N-Glycan"
        ]
    }
}