[
  {
    "molid": "mol12260",
    "smiles": "CCc1nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)ns1",
        "std_free_energy": -7.883301258087158,
        "relative_population": 0.9652991722041226
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCc1nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)ns1",
        "std_free_energy": -2.1902763843536377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]