[
  {
    "molid": "mol21204",
    "smiles": "O=C(O)c1nc(-c2ccco2)nc(O)c1O",
    "microspecies": [
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2ccco2)nc(O)c1O",
        "std_free_energy": -10.152386665344238,
        "relative_population": 0.9890769455071502
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccco2)nc(O)c1[O-]",
        "std_free_energy": -4.098326206207275,
        "relative_population": 0.5979263533503206
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccco2)nc([O-])c1O",
        "std_free_energy": -3.701103925704956,
        "relative_population": 0.4019168839632025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]