[
  {
    "molid": "mol5286",
    "smiles": "Nc1cccc2cc(S(=O)(=O)O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cc(S(=O)(=O)O)ccc12",
        "std_free_energy": -0.4128683805465698,
        "relative_population": 0.0968799929115032
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2cc(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -2.6452507972717285,
        "relative_population": 0.9031200070884968
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2cc(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -9.973898887634277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]