[
  {
    "molid": "mol37420",
    "smiles": "CN[C@@H](CS(=O)(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@@H](CS(=O)(=O)O)C(=O)[O-]",
        "std_free_energy": -7.103519439697266,
        "relative_population": 0.9132272606180424
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)O",
        "std_free_energy": -4.7420549392700195,
        "relative_population": 0.08610093454300359
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH2+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.302967071533203,
        "relative_population": 0.9966066881134331
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.00999999046326,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]