[
  {
    "molid": "mol18202",
    "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccccn2)CC1",
        "std_free_energy": -5.758082389831543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CC[NH+](c2ccccn2)CC1",
        "std_free_energy": -4.652848720550537,
        "relative_population": 0.5272486575397113
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2cccc[nH+]2)CC1",
        "std_free_energy": -4.543745994567871,
        "relative_population": 0.47275134246028877
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]