[
  {
    "molid": "mol37974",
    "smiles": "O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/[N-]c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -2.3490591049194336,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N/Nc1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -10.507378578186035,
        "relative_population": 0.999393316981709
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1000003814697,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]