[
  {
    "molid": "mol11273",
    "smiles": "O=C(O)c1nc2ccccc2nc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1nc2ccccc2nc1C(=O)O",
        "std_free_energy": -2.1184606552124023,
        "relative_population": 0.9999978283441634
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nc2ccccc2nc1C(=O)O",
        "std_free_energy": -10.597441673278809,
        "relative_population": 0.9999842680304931
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2ccccc2nc1C(=O)[O-]",
        "std_free_energy": -14.993330001831055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]