[
  {
    "molid": "mol20552",
    "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1",
        "std_free_energy": -6.283892631530762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OCC3(F)F)c2)nc1",
        "std_free_energy": -1.392695665359497,
        "relative_population": 0.864321875788014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)[nH+]c1",
        "std_free_energy": 0.4589642286300659,
        "relative_population": 0.1356781242119861
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]