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{
"archetype": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcp",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-D-Glc",
"glytoucan": "G38695WE",
"wurcs": "WURCS=2.0/3,3,2/[u2122h][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\n2b:b-dgal-HEX-1:5\n3b:a-dgro-dgal-NON-2:6|1:a|2:keto|3:d\n4s:n-glycolyl\nLIN\n1:1o(4+1)2d\n2:2o(3+2)3d\n3:3d(5+1)4n\n",
"smiles": "O1C(O)[C@H](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": 649.21,
"motifs": [],
"termini": [
"Neu5Gc(a2-3)"
],
"components": {
"Neu5Gc": 1,
"Gal": 1,
"Glc": 1
},
"composition": {
"Hex": 2,
"Neu5Gc": 1
},
"rot_bonds": 12,
"hbond_donor": 14,
"hbond_acceptor": 20,
"entropy": 10.065379312141289,
"clusters": {
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"Cluster 1": 26.71,
"Cluster 2": 21.78,
"Cluster 3": 12.18,
"Cluster 4": 3.63
},
"coverage_clusters": {
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"Cluster 1": 21.6478,
"Cluster 2": 18.4257,
"Cluster 3": 8.4517,
"Cluster 4": 5.9144,
"Cluster 5": 3.7871,
"Cluster 6": 1.5498,
"Cluster 7": 1.1749,
"Cluster 8": 0.8124,
"Cluster 9": 0.6424,
"Cluster 10": 0.5549,
"Cluster 11": 0.145,
"Cluster 12": 0.1125,
"Cluster 13": 0.0325
},
"silhouette_scores": {
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"3": 0.45777173998767523,
"4": 0.4726679052710324,
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"6": 0.35333630072941075,
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"8": 0.3008343406916214
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"coverage_clusters_per_main": {
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],
"3": [],
"4": [
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},
"pca_variance": {
"explained_variance_ratio": [
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],
"cumulative_variance": [
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],
"n_components": 10
},
"length": 2.0,
"package": "GROMACS",
"forcefield": "GLYCAM_06j",
"temperature": 300.0,
"pressure": 1.0,
"salt": "150"
},
"alpha": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc(a1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-α-D-Glcp-(1→",
"glytoucan": "G50281RU",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a4-b1_b3-c2"
},
"beta": {
"ID": "GS00001",
"name": "DNeup5Gca2-3DGalpb1-4DGlcpa1-OH",
"glycam": "DNeup5Gca2-3DGalpb1-4DGlcpb1-OH",
"iupac": "Neu5Gc(a2-3)Gal(b1-4)Glc(b1-",
"iupac_extended": "α-D-Neup5Gc-(2→3)-β-D-Galp-(1→4)-β-D-Glcp-(1→",
"glytoucan": "G75789AR",
"wurcs": "WURCS=2.0/3,3,2/[a2122h-1b_1-5][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": []
}
}