[
  {
    "molid": "mol34729",
    "smiles": "CC(=O)Nc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC(=O)[N-]c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43",
        "std_free_energy": 3.8974952697753906,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC(=O)Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43",
        "std_free_energy": -11.919378280639648,
        "relative_population": 0.999995464797471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.8999996185303,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]