[
  {
    "molid": "mol35742",
    "smiles": "O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1",
        "std_free_energy": -6.345563888549805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccccc1",
        "std_free_energy": 2.954132318496704,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6499996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]