[
  {
    "molid": "mol37966",
    "smiles": "O=C1/C(=N\\Nc2ccccc2)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc21",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1/C(=N\\[N-]c2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21",
        "std_free_energy": -2.414466619491577,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1/C(=N\\Nc2ccccc2)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21",
        "std_free_energy": -9.946478843688965,
        "relative_population": 0.9985667561829126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]