[
  {
    "molid": "mol10320",
    "smiles": "O=S(=O)(O)c1c(O)ccc2cn[nH]c12",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1c(O)ccc2cn[nH]c12",
        "std_free_energy": -9.844947814941406,
        "relative_population": 0.9975502637695243
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1c(O)ccc2cn[n-]c12",
        "std_free_energy": -1.2775262594223022,
        "relative_population": 0.15307417137206195
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1c([O-])ccc2cn[nH]c12",
        "std_free_energy": -2.9880757331848145,
        "relative_population": 0.8468063668047553
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4499998,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.44999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]