[
  {
    "molid": "mol21197",
    "smiles": "O=C(O)c1nc(-c2cccs2)nc(O)c1O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2cccs2)nc(O)c1O",
        "std_free_energy": -9.959731101989746,
        "relative_population": 0.9881110839300666
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2cccs2)nc(O)c1[O-]",
        "std_free_energy": -4.2891459465026855,
        "relative_population": 0.49701431300524107
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2cccs2)nc([O-])c1O",
        "std_free_energy": -4.3007683753967285,
        "relative_population": 0.5028245255043902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]