[
  {
    "molid": "mol5982",
    "smiles": "Nc1ccc(F)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(F)cc1N",
        "std_free_energy": -6.158933639526367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(F)ccc1[NH3+]",
        "std_free_energy": -1.5103881359100342,
        "relative_population": 0.6072292740594007
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(F)cc1[NH3+]",
        "std_free_energy": -1.0747077465057373,
        "relative_population": 0.39277072594059925
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]