[
  {
    "molid": "mol36441",
    "smiles": "CN(CS(=O)(=O)O)[C@@H]1CCCC[C@H]1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O",
        "std_free_energy": -10.49275016784668,
        "relative_population": 0.9973480972299533
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(CS(=O)(=O)[O-])[C@@H]1CCCC[C@H]1O",
        "std_free_energy": -7.40858793258667,
        "relative_population": 0.9999999475388377
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]