[
  {
    "molid": "mol36189",
    "smiles": "O=C(O)COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])COc1ccc(S(=O)(=O)Nc2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1",
        "std_free_energy": -10.938129425048828,
        "relative_population": 0.9995372541379594
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2-c2nc4ccccc4[nH]2)OCO3)cc1",
        "std_free_energy": -2.976207733154297,
        "relative_population": 0.9765559427024334
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]