[
  {
    "molid": "mol21203",
    "smiles": "O=C(O)c1nc(-c2nccs2)nc(O)c1O",
    "microspecies": [
      {
        "id": "-1_11",
        "charge": -1,
        "smiles": "O=C([O-])c1nc(-c2nccs2)nc(O)c1O",
        "std_free_energy": -10.565744400024414,
        "relative_population": 0.9886982758356085
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2nccs2)nc(O)c1[O-]",
        "std_free_energy": -4.679037094116211,
        "relative_population": 0.44879990619396365
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])c1nc(-c2nccs2)nc([O-])c1O",
        "std_free_energy": -4.884156227111816,
        "relative_population": 0.5509787698478054
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]