[
  {
    "molid": "mol31029",
    "smiles": "O=S(=O)(O)c1ccc(/N=N/c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -5.03238582611084,
        "relative_population": 1.0
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(/N=N/c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -12.419112205505371,
        "relative_population": 0.9951711691683299
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.36,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]