[
  {
    "molid": "mol21202",
    "smiles": "O=C(O)c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1O",
        "std_free_energy": -10.045368194580078,
        "relative_population": 0.9931707646739344
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc([O-])c1O",
        "std_free_energy": -4.8837785720825195,
        "relative_population": 0.46758902260497626
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2sccc2[N+](=O)[O-])nc(O)c1[O-]",
        "std_free_energy": -5.013311862945557,
        "relative_population": 0.5322551843395938
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]