[
  {
    "molid": "mol9452",
    "smiles": "O=C(O)CCCCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCCS(=O)(=O)O",
        "std_free_energy": -6.846432685852051,
        "relative_population": 0.11455905517404485
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)CCCCS(=O)(=O)[O-]",
        "std_free_energy": -8.891427993774414,
        "relative_population": 0.8854409448259553
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCCCS(=O)(=O)[O-]",
        "std_free_energy": -12.748647689819336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]