[
  {
    "molid": "mol10319",
    "smiles": "O=S(=O)(O)c1cc(O)cc2cn[nH]c12",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)cc2cn[nH]c12",
        "std_free_energy": -8.484203338623047,
        "relative_population": 0.9988905996753287
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)cc2cn[n-]c12",
        "std_free_energy": -0.5637408494949341,
        "relative_population": 0.3229574389826633
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])cc2cn[nH]c12",
        "std_free_energy": -1.3037071228027344,
        "relative_population": 0.6768751368895376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.64999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]