[
  {
    "molid": "mol5287",
    "smiles": "Nc1cccc2ccc(S(=O)(=O)O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2ccc(S(=O)(=O)[O-])cc12",
        "std_free_energy": -1.7555619478225708,
        "relative_population": 0.7650934509601662
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc2ccc(S(=O)(=O)O)cc12",
        "std_free_energy": -0.5747517347335815,
        "relative_population": 0.23490654903983374
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2ccc(S(=O)(=O)[O-])cc12",
        "std_free_energy": -10.2002534866333,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]