[
  {
    "molid": "mol10127",
    "smiles": "O=C(O)c1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -7.632494926452637,
        "relative_population": 0.9999980286035435
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -14.45667839050293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.72000002861023,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]