[
  {
    "molid": "mol5514",
    "smiles": "Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1",
        "std_free_energy": -7.291899681091309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1",
        "std_free_energy": 0.7898877859115601,
        "relative_population": 0.36623634765622975
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH+]1",
        "std_free_energy": 0.24149057269096375,
        "relative_population": 0.6337636523437702
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]