[
  {
    "molid": "mol12128",
    "smiles": "O=S(=O)(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1",
        "std_free_energy": 3.934638500213623,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1",
        "std_free_energy": -4.406402587890625,
        "relative_population": 0.24909622837930687
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1",
        "std_free_energy": -5.509044647216797,
        "relative_population": 0.7503061629427371
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]