[
  {
    "molid": "mol12105",
    "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1O",
        "std_free_energy": 1.1420421600341797,
        "relative_population": 0.9992332245229261
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1[O-]",
        "std_free_energy": 0.19717445969581604,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)O)cc(N=Nc2cc(O)cc3ccccc23)c1[O-]",
        "std_free_energy": -4.950903415679932,
        "relative_population": 0.28969563976422835
      },
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc(O)cc3ccccc23)c1O",
        "std_free_energy": -5.8408522605896,
        "relative_population": 0.705410355985791
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc([O-])cc3ccccc23)c1O",
        "std_free_energy": -5.022603511810303,
        "relative_population": 0.13236685129161768
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc(N=Nc2cc(O)cc3ccccc23)c1[O-]",
        "std_free_energy": -6.8932976722717285,
        "relative_population": 0.8594317411398686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.53,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]