[
  {
    "molid": "mol36779",
    "smiles": "O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -4.235939025878906,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(CCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -8.343116760253906,
        "relative_population": 0.9965908422362975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]