[
  {
    "molid": "mol11700",
    "smiles": "Cc1ccnc(N=Nc2ccc(O)cc2O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc(N=Nc2ccc(O)cc2[O-])c1",
        "std_free_energy": -2.3976869583129883,
        "relative_population": 0.2703362506560602
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccnc(N=Nc2ccc([O-])cc2O)c1",
        "std_free_energy": -3.3903121948242188,
        "relative_population": 0.7294507060776371
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccnc(N=Nc2ccc([O-])cc2[O-])c1",
        "std_free_energy": 7.66912841796875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]