[
  {
    "molid": "mol5044",
    "smiles": "Nc1ccc2nnc3ccccc3c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nnc3ccccc3c2c1",
        "std_free_energy": -4.699554443359375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nnc3ccccc3c2c1",
        "std_free_energy": -4.412561416625977,
        "relative_population": 0.37144146037780407
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2n[nH+]c3ccccc3c2c1",
        "std_free_energy": -4.0417633056640625,
        "relative_population": 0.2563626809682993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]nc3ccccc3c2c1",
        "std_free_energy": -4.414590358734131,
        "relative_population": 0.3721958586538966
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]