[
  {
    "molid": "mol38074",
    "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "5_18",
        "charge": 5,
        "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3[OH2+])[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O",
        "std_free_energy": 1.6549453735351562,
        "relative_population": 0.18086433488521603
      },
      {
        "id": "5_25",
        "charge": 5,
        "smiles": "N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1[OH2+]",
        "std_free_energy": 1.6330289840698242,
        "relative_population": 0.18487198427712911
      },
      {
        "id": "5_26",
        "charge": 5,
        "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1[OH2+]",
        "std_free_energy": 0.6874493956565857,
        "relative_population": 0.4759168704579448
      },
      {
        "id": "5_32",
        "charge": 5,
        "smiles": "N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H](N)C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O",
        "std_free_energy": 2.472691297531128,
        "relative_population": 0.07983813681218128
      },
      {
        "id": "6_4",
        "charge": 6,
        "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O",
        "std_free_energy": 5.778918743133545,
        "relative_population": 0.08800373603461857
      },
      {
        "id": "6_12",
        "charge": 6,
        "smiles": "N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](C[OH2+])[C@@H](O[C@H]3O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+]",
        "std_free_energy": 5.998471260070801,
        "relative_population": 0.0706562628665304
      },
      {
        "id": "6_15",
        "charge": 6,
        "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H]([OH2+])[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H]([OH2+])[C@H]3N)O[C@@H]2CO)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O",
        "std_free_energy": 4.494319915771484,
        "relative_population": 0.31797669561904857
      },
      {
        "id": "6_20",
        "charge": 6,
        "smiles": "NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](C[OH2+])[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H]([OH2+])[C@H]4N)[C@H]3O)[C@@H](O)[C@H]([NH3+])C[C@@H]2N)[C@H]([NH3+])[C@@H]([OH2+])[C@@H]1O",
        "std_free_energy": 6.293409824371338,
        "relative_population": 0.05260905153102502
      },
      {
        "id": "6_21",
        "charge": 6,
        "smiles": "N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H]([OH2+])[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@@H]([OH2+])[C@H]([NH3+])C[C@@H]2N)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O",
        "std_free_energy": 5.314094066619873,
        "relative_population": 0.14007863521448485
      },
      {
        "id": "6_28",
        "charge": 6,
        "smiles": "NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H]([OH2+])[C@H](N)C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CN)[C@@H]([OH2+])[C@H](O)[C@H]3[NH3+])O[C@@H]2C[OH2+])[C@H](N)[C@@H](O)[C@@H]1[OH2+]",
        "std_free_energy": 5.794933319091797,
        "relative_population": 0.08660561852952173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59000015258789,
        "charge_state_pre": 6,
        "charge_state_post": 5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]