[
  {
    "molid": "mol37516",
    "smiles": "O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)O)C=C1Br",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1C(Br)=CC(=Nc2ccc(O)cc2S(=O)(=O)[O-])C=C1Br",
        "std_free_energy": -8.450772285461426,
        "relative_population": 0.9983060576113049
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C(Br)=CC(=Nc2ccc([O-])cc2S(=O)(=O)[O-])C=C1Br",
        "std_free_energy": -2.909680128097534,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]