[
  {
    "molid": "mol10323",
    "smiles": "O=S(=O)(O)c1cc2cn[nH]c2c(S(=O)(=O)O)c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1[O-]",
        "std_free_energy": -5.337099552154541,
        "relative_population": 0.8228078373666237
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cn[n-]c2c(S(=O)(=O)[O-])c1O",
        "std_free_energy": -3.7990918159484863,
        "relative_population": 0.17674622501198733
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc2cn[nH]c2c(S(=O)(=O)[O-])c1O",
        "std_free_energy": -11.3209867477417,
        "relative_population": 0.9917940802899061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]