[
  {
    "molid": "mol12118",
    "smiles": "O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2O)c([O-])c2ccccc12",
        "std_free_energy": -3.340623140335083,
        "relative_population": 0.9065906858525172
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2[O-])c([O-])c2ccccc12",
        "std_free_energy": -1.046022891998291,
        "relative_population": 0.09138586498126529
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2O)c([O-])c2ccccc12",
        "std_free_energy": -4.91433572769165,
        "relative_population": 0.44063043207493413
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)(O)c1cc(N=Nc2ccc([O-])cc2O)c([O-])c2ccccc12",
        "std_free_energy": -2.996683359146118,
        "relative_population": 0.06475132301651132
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc([O-])cc2O)c(O)c2ccccc12",
        "std_free_energy": -4.388091564178467,
        "relative_population": 0.2603331971579768
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2[O-])c(O)c2ccccc12",
        "std_free_energy": -4.2713470458984375,
        "relative_population": 0.2316477316822595
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1cc(N=Nc2ccc(O)cc2O)c([O-])c2ccccc12",
        "std_free_energy": -3.707961320877075,
        "relative_population": 0.15070847246796312
      },
      {
        "id": "-1_11",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccc(O)cc2O)c(O)c2ccccc12",
        "std_free_energy": -5.382476329803467,
        "relative_population": 0.8042115317248709
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]