[
  {
    "molid": "mol12121",
    "smiles": "O=S(=O)(O)c1ccc(N=Nc2c(O)cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2c([O-])cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1",
        "std_free_energy": -4.693059921264648,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2c(O)cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1",
        "std_free_energy": -11.508976936340332,
        "relative_population": 0.991779114884282
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]