[
  {
    "molid": "mol30759",
    "smiles": "Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1",
        "std_free_energy": -2.431433916091919,
        "relative_population": 0.290640109515766
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1",
        "std_free_energy": -3.323709726333618,
        "relative_population": 0.709358879135345
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1",
        "std_free_energy": -7.790558338165283,
        "relative_population": 0.9989220524140381
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1",
        "std_free_energy": -1.2222191095352173,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.945,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]