[
  {
    "molid": "mol36730",
    "smiles": "O=C(O)c1ccccc1NS(=O)(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1ccccc1NS(=O)(=O)[O-]",
        "std_free_energy": -5.299528121948242,
        "relative_population": 0.4381069527453627
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(O)c1ccccc1[N-]S(=O)(=O)O",
        "std_free_energy": -3.618628978729248,
        "relative_population": 0.08157835110620672
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1NS(=O)(=O)O",
        "std_free_energy": -5.391053199768066,
        "relative_population": 0.48009698843882453
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccccc1NS(=O)(=O)[O-]",
        "std_free_energy": -12.206696510314941,
        "relative_population": 0.9843664828368753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0699999332428,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]