[
  {
    "molid": "mol38620",
    "smiles": "O=C(O)C(S)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@H](S)c1ccccc1",
        "std_free_energy": -2.8348240852355957,
        "relative_population": 0.9999999817940695
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](S)c1ccccc1",
        "std_free_energy": -10.660579681396484,
        "relative_population": 0.9997800339876292
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]