[
  {
    "molid": "mol17996",
    "smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21",
        "std_free_energy": -5.227270126342773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CC[NH+](Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21",
        "std_free_energy": -6.955621242523193,
        "relative_population": 0.9783232744826661
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]