[
  {
    "molid": "mol8518",
    "smiles": "N[C@@H](CSCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CSCCO)C(=O)[O-]",
        "std_free_energy": -11.208352088928223,
        "relative_population": 0.9998961697020851
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CSCCO)C(=O)[O-]",
        "std_free_energy": -6.998735427856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]