[
  {
    "molid": "mol30758",
    "smiles": "Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -1.4633281230926514,
        "relative_population": 0.15451131816725303
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1",
        "std_free_energy": -3.162973642349243,
        "relative_population": 0.8454870650638092
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -7.698082447052002,
        "relative_population": 0.9983108720050725
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -1.7639217376708984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.006666667,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]