[
  {
    "molid": "mol32848",
    "smiles": "CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1O",
        "std_free_energy": -6.2574849128723145,
        "relative_population": 0.999999998283059
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1cc(C=C(C#N)S(C)(=O)=O)cc(C(C)(C)C)c1[O-]",
        "std_free_energy": -0.1691175401210785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]