[
  {
    "molid": "mol9881",
    "smiles": "O=Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c(O)c1O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1[O-]",
        "std_free_energy": 1.7861371040344238,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1[O-]",
        "std_free_energy": -6.36165189743042,
        "relative_population": 0.38381361208685033
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c([O-])c1O",
        "std_free_energy": -6.834484577178955,
        "relative_population": 0.6158415640956723
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(O)c1O",
        "std_free_energy": -10.654058456420898,
        "relative_population": 0.9636557211198903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.41,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]