[
  {
    "molid": "mol515",
    "smiles": "O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])COc1ccc(Cl)cc1C[NH+]1CCC(S(=O)(=O)c2ccccc2)CC1",
        "std_free_energy": -10.842803001403809,
        "relative_population": 0.9998868784950656
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1",
        "std_free_energy": -7.7960052490234375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]