[
  {
    "molid": "mol35050",
    "smiles": "CC(C)(SC(C)(C)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(SC(C)(C)C(=O)O)C(=O)O",
        "std_free_energy": -1.0861109495162964,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(SC(C)(C)C(=O)O)C(=O)[O-]",
        "std_free_energy": -8.852184295654297,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(SC(C)(C)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.298147201538086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6399998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]