[
  {
    "molid": "mol11775",
    "smiles": "O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(O)c2)cc1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c([O-])c2)cc1",
        "std_free_energy": 7.439250946044922,
        "relative_population": 1.0
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1",
        "std_free_energy": -9.28027057647705,
        "relative_population": 0.9991407530440288
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2ccc(O)c([O-])c2)cc1",
        "std_free_energy": -3.52474045753479,
        "relative_population": 0.44259171422577687
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(N=Nc2ccc([O-])c(O)c2)cc1",
        "std_free_energy": -3.7553775310516357,
        "relative_population": 0.5574009281987915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.62,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]