[
  {
    "molid": "mol37421",
    "smiles": "CC(S)C(=O)N[C@@H](CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](S)C(=O)N[C@@H](CS)C(=O)O",
        "std_free_energy": -2.6148781776428223,
        "relative_population": 0.9999157015465604
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@@H](S)C(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -9.982584953308105,
        "relative_population": 0.9995070961792676
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]