[
  {
    "molid": "mol18003",
    "smiles": "CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1",
        "std_free_energy": -5.747661590576172,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+](Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1",
        "std_free_energy": -7.434926509857178,
        "relative_population": 0.28140303392578153
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+]1CCN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1",
        "std_free_energy": -8.235608100891113,
        "relative_population": 0.6267009776320729
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]