[
  {
    "molid": "mol8510",
    "smiles": "CC(=O)NCC[S+]([O-])C[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NCC[S@@+]([O-])C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.707969665527344,
        "relative_population": 0.9999440968340737
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC[S@@+]([O-])C[C@H](N)C(=O)[O-]",
        "std_free_energy": -9.488771438598633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]