[
  {
    "molid": "mol8515",
    "smiles": "N[C@@H](C[S+]([O-])CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](C[S@+]([O-])CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.379541397094727,
        "relative_population": 0.9863532846750993
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](C[S@+]([O-])CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.480916976928711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]