[
  {
    "molid": "mol11917",
    "smiles": "O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1O",
        "std_free_energy": -10.522254943847656,
        "relative_population": 0.9970131384486361
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc([N-]S(=O)(=O)c2ccccc2)cc1O",
        "std_free_energy": -6.7983198165893555,
        "relative_population": 0.9757490091731736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]