[
  {
    "molid": "mol35740",
    "smiles": "O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": -6.179381370544434,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]c1ccccc1S(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1",
        "std_free_energy": 0.7623974084854126,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2600002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]