[
  {
    "molid": "mol8514",
    "smiles": "N[C@@H](CS(=O)(=O)CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.547855377197266,
        "relative_population": 0.9923890329804698
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CS(=O)(=O)CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.489087104797363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]