[
  {
    "molid": "mol5288",
    "smiles": "Nc1cccc2cccc(S(=O)(=O)O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2cccc(S(=O)(=O)[O-])c12",
        "std_free_energy": -0.1992987096309662,
        "relative_population": 0.4185311234312993
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cccc2cccc(S(=O)(=O)O)c12",
        "std_free_energy": -0.5281049013137817,
        "relative_population": 0.5814688765687007
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2cccc(S(=O)(=O)[O-])c12",
        "std_free_energy": -11.248128890991211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.03000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]