[
  {
    "molid": "mol10313",
    "smiles": "O=S(=O)(O)c1c(O)ccc2[nH]ncc12",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1c(O)ccc2[nH]ncc12",
        "std_free_energy": -11.264416694641113,
        "relative_population": 0.9999560889255287
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1c([O-])ccc2[nH]ncc12",
        "std_free_energy": -0.6562683582305908,
        "relative_population": 0.8525835928551277
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1c(O)ccc2[n-]ncc12",
        "std_free_energy": 1.1007201671600342,
        "relative_population": 0.14712502493981772
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.5500001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]