[
  {
    "molid": "mol12273",
    "smiles": "O=S(=O)(O)c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12",
        "std_free_energy": 5.479708671569824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c(N=Nc2c(O)ccc3ccccc23)c2ccccc12",
        "std_free_energy": -7.544908046722412,
        "relative_population": 0.9864601863752801
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(N=Nc2c(O)ccc3ccccc23)c2ccccc12",
        "std_free_energy": -4.164231300354004,
        "relative_population": 0.4995324759333795
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c(N=Nc2c([O-])ccc3ccccc23)c2ccccc12",
        "std_free_energy": -4.165984153747559,
        "relative_population": 0.5004088509831119
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]