[
  {
    "molid": "mol5977",
    "smiles": "Nc1ccc(Cl)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Cl)cc1N",
        "std_free_energy": -6.282538414001465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(Cl)cc1[NH3+]",
        "std_free_energy": -0.9116630554199219,
        "relative_population": 0.4618376866489777
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Cl)ccc1[NH3+]",
        "std_free_energy": -1.0646097660064697,
        "relative_population": 0.5381623133510223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]