[
  {
    "molid": "mol37222",
    "smiles": "O=C(O)CC(NS(=O)(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O",
        "std_free_energy": -9.188884735107422,
        "relative_population": 0.3106624128364995
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -9.980874061584473,
        "relative_population": 0.6858755243072435
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -12.422070503234863,
        "relative_population": 0.9999829522605379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]