[
  {
    "molid": "mol8513",
    "smiles": "N[C@@H](CSCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.355179786682129,
        "relative_population": 0.9939136504311933
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CSCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.204500198364258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]