[
  {
    "molid": "mol36101",
    "smiles": "O=C(O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -9.550015449523926,
        "relative_population": 0.999965495528246
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCCCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -0.6444791555404663,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]