[
  {
    "molid": "mol12132",
    "smiles": "Nc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(O)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1",
        "std_free_energy": 5.176432132720947,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c([O-])c1",
        "std_free_energy": -4.030416011810303,
        "relative_population": 0.4317502648677947
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "Nc1ccc(N=Nc2c([O-])c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1",
        "std_free_energy": -4.304317951202393,
        "relative_population": 0.5677886587935839
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "Nc1ccc(N=Nc2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])ccc23)c(O)c1",
        "std_free_energy": -11.22801685333252,
        "relative_population": 0.9965542295788984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.51,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.28,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]