[
  {
    "molid": "mol34640",
    "smiles": "COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1",
        "std_free_energy": -3.410226583480835,
        "relative_population": 0.0500274700088806
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)[nH+]c2c1",
        "std_free_energy": -6.340461254119873,
        "relative_population": 0.937115860785994
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1",
        "std_free_energy": -10.95158863067627,
        "relative_population": 0.9995613369412243
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]