[
  {
    "molid": "mol18411",
    "smiles": "Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1CN1CCOCC1",
        "std_free_energy": -9.660685539245605,
        "relative_population": 0.8455933235469636
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1",
        "std_free_energy": -8.343268394470215,
        "relative_population": 0.9534102889979592
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]