[
  {
    "molid": "mol36191",
    "smiles": "O=C(O)CSC(S)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CS[C@@H](S)C(=O)O",
        "std_free_energy": -7.6853718757629395,
        "relative_population": 0.47033938857969093
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CS[C@@H](S)C(=O)[O-]",
        "std_free_energy": -7.800997257232666,
        "relative_population": 0.5279913594760599
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CS[C@@H](S)C(=O)[O-]",
        "std_free_energy": -12.696248054504395,
        "relative_population": 0.9992683974324293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]