[
  {
    "molid": "mol11457",
    "smiles": "Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1cc2c([O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]",
        "std_free_energy": -2.6883363723754883,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc2c(O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)[O-]",
        "std_free_energy": -5.666723251342773,
        "relative_population": 0.31582774550987136
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)O",
        "std_free_energy": -6.434752464294434,
        "relative_population": 0.6807711289104501
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Nc1cc2c(O)cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-]",
        "std_free_energy": -10.271198272705078,
        "relative_population": 0.9990021750240092
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]