[
  {
    "molid": "mol36780",
    "smiles": "O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -4.064981937408447,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(CCC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -8.400969505310059,
        "relative_population": 0.9968019629183054
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]