[
  {
    "molid": "mol12229",
    "smiles": "O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1nccs1)c1ccc(N=Nc2ccc(O)c3ncccc23)cc1",
        "std_free_energy": -6.134340286254883,
        "relative_population": 0.8956777417369413
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(Nc1nccs1)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -3.9842443466186523,
        "relative_population": 0.10432225826305885
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([N-]c1nccs1)c1ccc(N=Nc2ccc([O-])c3ncccc23)cc1",
        "std_free_energy": -1.7680988311767578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]