[
  {
    "molid": "mol17999",
    "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1",
        "std_free_energy": -7.339679718017578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2[nH+]cnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1",
        "std_free_energy": 0.43595194816589355,
        "relative_population": 0.2081014809006135
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc([NH2+]c2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1",
        "std_free_energy": 0.9987373352050781,
        "relative_population": 0.11853881534899757
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2ncnc3cc(-c4[nH+]cccc4C(F)(F)F)ccc23)cc1",
        "std_free_energy": 0.018944494426250458,
        "relative_population": 0.3157760637678964
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "FC(F)(F)c1ccc(Nc2nc[nH+]c3cc(-c4ncccc4C(F)(F)F)ccc23)cc1",
        "std_free_energy": -0.1053914949297905,
        "relative_population": 0.3575836399824926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]