[
  {
    "molid": "mol12232",
    "smiles": "O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1[O-]",
        "std_free_energy": 3.398735523223877,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c2c1O",
        "std_free_energy": -5.92295503616333,
        "relative_population": 0.2630148896449802
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1[O-]",
        "std_free_energy": -6.952615737915039,
        "relative_population": 0.7364720953125035
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O",
        "std_free_energy": -11.848281860351562,
        "relative_population": 0.9786000769317973
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "O=C(O)COc1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c2c1O",
        "std_free_energy": -8.088767051696777,
        "relative_population": 0.10270214209596162
      },
      {
        "id": "-2_19",
        "charge": -2,
        "smiles": "O=C([O-])COc1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(O)c2c1O",
        "std_free_energy": -10.237300872802734,
        "relative_population": 0.8803915886718912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.76,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]