[
  {
    "molid": "mol18198",
    "smiles": "O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1",
        "std_free_energy": -4.700015068054199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2cc[nH+]cc2)CC1",
        "std_free_energy": -8.330706596374512,
        "relative_population": 0.5965105022253452
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cccc(OCc2ccccc2F)c1)C1CC[NH+](c2ccncc2)CC1",
        "std_free_energy": -7.939760208129883,
        "relative_population": 0.40348949777465476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]