[
  {
    "molid": "mol24681",
    "smiles": "Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1",
        "std_free_energy": -1.9919228553771973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(S(=O)(=O)OCC23CC[NH+](CC2)CC3)cc1",
        "std_free_energy": -8.57357406616211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]