[
  {
    "molid": "mol12272",
    "smiles": "O=S(=O)(O)c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12",
        "std_free_energy": 5.794930458068848,
        "relative_population": 1.0
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2O)c2ccccc12",
        "std_free_energy": -7.814120769500732,
        "relative_population": 0.9920389361073835
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c(N=Nc2ccc3ccccc3c2[O-])c2ccccc12",
        "std_free_energy": -3.995332717895508,
        "relative_population": 0.4368690181123553
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(N=Nc2ccc3ccccc3c2O)c2ccccc12",
        "std_free_energy": -4.249157905578613,
        "relative_population": 0.5631007747530323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]