[
  {
    "molid": "mol37729",
    "smiles": "N[C@@H](CSSCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CSSCCO)C(=O)[O-]",
        "std_free_energy": -11.140013694763184,
        "relative_population": 0.9998554373646474
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CSSCCO)C(=O)[O-]",
        "std_free_energy": -7.462380409240723,
        "relative_population": 0.9999996182547679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]