[
  {
    "molid": "mol4046",
    "smiles": "CCCCCc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCc1cccnn1",
        "std_free_energy": -6.770741939544678,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCc1ccc[nH+]n1",
        "std_free_energy": 0.6892588138580322,
        "relative_population": 0.4980493584891091
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCc1cccn[nH+]1",
        "std_free_energy": 0.6814562082290649,
        "relative_population": 0.5019506415108909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]