[
  {
    "molid": "mol11631",
    "smiles": "O=C(O)CCCCCCCCCCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CCCCCCCCCCS(=O)(=O)[O-]",
        "std_free_energy": -9.247145652770996,
        "relative_population": 0.956550863763707
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCCCCCCCCCS(=O)(=O)[O-]",
        "std_free_energy": -11.806977272033691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]