[
  {
    "molid": "mol12116",
    "smiles": "O=S(=O)(O)c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2cc([O-])cc3ccccc23)c1",
        "std_free_energy": 4.955413818359375,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2cc(O)cc3ccccc23)c1",
        "std_free_energy": -6.8088154792785645,
        "relative_population": 0.9662678779063115
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2cc([O-])cc3ccccc23)c1",
        "std_free_energy": -3.489854335784912,
        "relative_population": 0.3494506308068937
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2cc(O)cc3ccccc23)c1",
        "std_free_energy": -4.110420227050781,
        "relative_population": 0.6499712858700929
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]