[
  {
    "molid": "mol12270",
    "smiles": "O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c([O-])cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": 3.734971284866333,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -7.7198920249938965,
        "relative_population": 0.9859359420580929
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3[O-])c(O)cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -4.254402160644531,
        "relative_population": 0.32336614349825776
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c([O-])cc(S(=O)(=O)[O-])c2c1",
        "std_free_energy": -4.992619514465332,
        "relative_population": 0.6765474639767882
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]