[
  {
    "molid": "mol10314",
    "smiles": "O=S(=O)(O)c1cc(O)cc2[nH]ncc12",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)cc2[nH]ncc12",
        "std_free_energy": -7.857640266418457,
        "relative_population": 0.9987139745974948
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])cc2[nH]ncc12",
        "std_free_energy": -2.1557562351226807,
        "relative_population": 0.9537817420711217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8500004,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]