[
  {
    "molid": "mol12213",
    "smiles": "COc1ccc(N=Nc2cc(C(=O)O)c(O)c3ccccc23)cc1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "COc1ccc(N=Nc2cc(C(=O)[O-])c(O)c3ccccc23)cc1",
        "std_free_energy": -11.451238632202148,
        "relative_population": 0.9990513704008355
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc(N=Nc2cc(C(=O)[O-])c([O-])c3ccccc23)cc1",
        "std_free_energy": -2.0695974826812744,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]