[
  {
    "molid": "mol12122",
    "smiles": "O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3c2O)cc1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1",
        "std_free_energy": -6.652207374572754,
        "relative_population": 1.0
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2O)cc1",
        "std_free_energy": -10.479598999023438,
        "relative_population": 0.887289648472667
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3c2[O-])cc1",
        "std_free_energy": -7.805422782897949,
        "relative_population": 0.0611907027009083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]