[
  {
    "molid": "mol4554",
    "smiles": "Nc1cc2ccccc2nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc2ccccc2nn1",
        "std_free_energy": -7.225308418273926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc2ccccc2nn1",
        "std_free_energy": 0.06440401077270508,
        "relative_population": 0.31552276845578753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc2ccccc2n[nH+]1",
        "std_free_energy": 0.03601383417844772,
        "relative_population": 0.32460888349960826
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc2ccccc2[nH+]n1",
        "std_free_energy": -0.06710340827703476,
        "relative_population": 0.3598683480446041
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]