[
  {
    "molid": "mol17539",
    "smiles": "O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1",
        "std_free_energy": -5.091890335083008,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1",
        "std_free_energy": -8.626139640808105,
        "relative_population": 0.9431152672642623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]