[
  {
    "molid": "mol33889",
    "smiles": "O=Nc1cc(S(=O)(=O)O)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Nc1cc(S(=O)(=O)O)c2cccnc2c1[O-]",
        "std_free_energy": -6.880476474761963,
        "relative_population": 0.38044125161460607
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1O",
        "std_free_energy": -7.157398700714111,
        "relative_population": 0.5018262747059721
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=Nc1cc(S(=O)(=O)[O-])c2ccc[nH+]c2c1[O-]",
        "std_free_energy": -5.707559585571289,
        "relative_population": 0.11773247367942193
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=Nc1cc(S(=O)(=O)[O-])c2cccnc2c1[O-]",
        "std_free_energy": -6.631864547729492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.76999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]