[
  {
    "molid": "mol31036",
    "smiles": "O=S(=O)(O)c1ccc2c(/N=N/c3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.089313507080078,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -12.324430465698242,
        "relative_population": 0.9948701433648874
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.47,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]