[
  {
    "molid": "mol12144",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 2.840506076812744,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.411396503448486,
        "relative_population": 0.42583515841467495
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3c([O-])cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.706438064575195,
        "relative_population": 0.5719741971201905
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3c(O)cccc3Cl)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.17151927947998,
        "relative_population": 0.9920362690936835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.46,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]