[
  {
    "molid": "mol33242",
    "smiles": "CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cc(S(=O)(=O)O)cc(C(C)(C)C)n1",
        "std_free_energy": -2.4154574871063232,
        "relative_population": 0.07917553508604319
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)[nH+]1",
        "std_free_energy": -4.8690595626831055,
        "relative_population": 0.9208244649139568
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)n1",
        "std_free_energy": -11.215476989746094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]