[
  {
    "molid": "mol36782",
    "smiles": "O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1",
        "std_free_energy": -4.159976005554199,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccccc1",
        "std_free_energy": -8.402467727661133,
        "relative_population": 0.9967080991745136
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]