[
  {
    "molid": "mol18004",
    "smiles": "CC1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC(C)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1",
        "std_free_energy": -7.022381782531738,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H]1C[NH+](Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)C[C@H](C)O1",
        "std_free_energy": -6.948911190032959,
        "relative_population": 0.9736733461052516
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]