[
  {
    "molid": "mol4019",
    "smiles": "CCCCc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1cccnn1",
        "std_free_energy": -6.799770832061768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1ccc[nH+]n1",
        "std_free_energy": 0.6755815148353577,
        "relative_population": 0.5159468191404311
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1cccn[nH+]1",
        "std_free_energy": 0.7393904328346252,
        "relative_population": 0.48405318085956883
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]