[
  {
    "molid": "mol5105",
    "smiles": "c1ccc(-c2ccnc3c2ccc2cccnc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccnc3c2ccc2cccnc23)cc1",
        "std_free_energy": -6.200563430786133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2cc[nH+]c3c2ccc2cccnc23)cc1",
        "std_free_energy": -1.618193507194519,
        "relative_population": 0.4292460363428737
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccnc3c2ccc2ccc[nH+]c23)cc1",
        "std_free_energy": -1.9031214714050293,
        "relative_population": 0.5707539636571263
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]