[
  {
    "molid": "mol24680",
    "smiles": "Cc1ccc(S(=O)(=O)OCC2CN3CCC2CC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)OC[C@H]2CN3CCC2CC3)cc1",
        "std_free_energy": -1.6807371377944946,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)OC[C@H]2C[NH+]3CCC2CC3)cc1",
        "std_free_energy": -8.789186477661133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.77999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]