[
  {
    "molid": "mol4423",
    "smiles": "Cc1cc(O)c2ncccc2c1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(O)c2ncccc2c1S(=O)(=O)O",
        "std_free_energy": -3.043046712875366,
        "relative_population": 0.7857244633872137
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(O)c2[nH+]cccc2c1S(=O)(=O)[O-]",
        "std_free_energy": -1.7426667213439941,
        "relative_population": 0.21405354284812766
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(O)c2ncccc2c1S(=O)(=O)[O-]",
        "std_free_energy": -7.262637138366699,
        "relative_population": 0.977193604944627
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([O-])c2ncccc2c1S(=O)(=O)[O-]",
        "std_free_energy": -2.527920722961426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]