[
  {
    "molid": "mol12521",
    "smiles": "O=C(O)CSc1ccc(S)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CSc1ccc(S)cc1",
        "std_free_energy": -2.822965621948242,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CSc1ccc(S)cc1",
        "std_free_energy": -9.101092338562012,
        "relative_population": 0.9877121837789127
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]