[
  {
    "molid": "mol8882",
    "smiles": "NNc1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NNc1ccccc1S(=O)(=O)O",
        "std_free_energy": -3.913442373275757,
        "relative_population": 0.9703486348553588
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccccc1S(=O)(=O)O",
        "std_free_energy": 6.902383804321289,
        "relative_population": 0.6340349452950774
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1ccccc1S(=O)(=O)O",
        "std_free_energy": 7.545207977294922,
        "relative_population": 0.33337897258830534
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]