[
  {
    "molid": "mol21199",
    "smiles": "O=C(O)c1nc(-c2ccccc2)nc(O)c1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)nc(O)c1O",
        "std_free_energy": -10.522540092468262,
        "relative_population": 0.9903929749538386
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)nc([O-])c1O",
        "std_free_energy": -3.7641468048095703,
        "relative_population": 0.43897404674279
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2ccccc2)nc(O)c1[O-]",
        "std_free_energy": -4.009226322174072,
        "relative_population": 0.560887196560839
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]