[
  {
    "molid": "mol19610",
    "smiles": "O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1",
        "std_free_energy": -6.014899253845215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C[NH+]1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1",
        "std_free_energy": -5.853999137878418,
        "relative_population": 0.2675090741325064
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(CN1CC[NH+](CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1",
        "std_free_energy": -6.854521751403809,
        "relative_population": 0.7275451807760567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]