[
  {
    "molid": "mol35871",
    "smiles": "CCOC(=O)/C=C1\\SC(=O)C(O)=C1C(=O)OCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)/C=C1\\SC(=O)C(O)=C1C(=O)OCC",
        "std_free_energy": -3.6344332695007324,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)/C=C1\\SC(=O)C([O-])=C1C(=O)OCC",
        "std_free_energy": -3.4406051635742188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]