[
  {
    "molid": "mol34998",
    "smiles": "CC(C(=O)O)[S+]([O-])C(C)(C)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)O",
        "std_free_energy": -4.155194282531738,
        "relative_population": 0.5279446025353179
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)O)[S@+](O)C(C)(C)C(=O)[O-]",
        "std_free_energy": -4.017416954040527,
        "relative_population": 0.4599942687976287
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)O)[S@+]([O-])C(C)(C)C(=O)[O-]",
        "std_free_energy": -9.079148292541504,
        "relative_population": 0.052870917733502346
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)[O-])[S@+](O)C(C)(C)C(=O)[O-]",
        "std_free_energy": -11.928829193115234,
        "relative_population": 0.9137292744752005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]