[
  {
    "molid": "mol4039",
    "smiles": "COc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccnn1",
        "std_free_energy": -7.538991928100586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccn[nH+]1",
        "std_free_energy": 3.0859999656677246,
        "relative_population": 0.29159009528980306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc[nH+]n1",
        "std_free_energy": 2.1983261108398438,
        "relative_population": 0.7084099047101969
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]