[
  {
    "molid": "mol11447",
    "smiles": "O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NO",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-]",
        "std_free_energy": -5.058563709259033,
        "relative_population": 1.0
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NO",
        "std_free_energy": -11.431718826293945,
        "relative_population": 0.9976773375177834
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]