[
  {
    "molid": "mol30642",
    "smiles": "O=Cc1cc(S(=O)(=O)O)ccc1O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=Cc1cc(S(=O)(=O)[O-])ccc1O",
        "std_free_energy": -6.334665775299072,
        "relative_population": 0.979967073455945
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=Cc1cc(S(=O)(=O)[O-])ccc1[O-]",
        "std_free_energy": -4.864179611206055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71999979019165,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]