[
  {
    "molid": "mol31037",
    "smiles": "O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])ccc2c1",
        "std_free_energy": -4.607703685760498,
        "relative_population": 1.0
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1",
        "std_free_energy": -11.497476577758789,
        "relative_population": 0.9935688881928068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.04,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]