[
  {
    "molid": "mol5292",
    "smiles": "Nc1ccc2cc(S(=O)(=O)O)ccc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2cc(S(=O)(=O)[O-])ccc2c1",
        "std_free_energy": -3.402520179748535,
        "relative_population": 0.9756343922699061
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1",
        "std_free_energy": -10.7342529296875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]