[
  {
    "molid": "mol12126",
    "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 4.235410690307617,
        "relative_population": 1.0
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.7260422706604,
        "relative_population": 0.734761492091347
      },
      {
        "id": "-4_7",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.7047224044799805,
        "relative_population": 0.264601806730391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.76,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]