[
  {
    "molid": "mol18091",
    "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1",
        "std_free_energy": -4.190474033355713,
        "relative_population": 0.999999750526198
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c([O-])nc2c1",
        "std_free_energy": -4.665961265563965,
        "relative_population": 0.3824820724966422
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc([N+](=O)[O-])c2nc([O-])c(O)nc2c1",
        "std_free_energy": -5.1449875831604,
        "relative_population": 0.6175179275033578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]