[
  {
    "molid": "mol20556",
    "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1",
        "std_free_energy": -5.717282295227051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)[NH+]=C(N)OC[C@@H]3F)c2)nc1",
        "std_free_energy": -5.318917274475098,
        "relative_population": 0.9828767724309881
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]