[
  {
    "molid": "mol5035",
    "smiles": "Nc1ccc2cnc3ccccc3c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cnc3ccccc3c2c1",
        "std_free_energy": -4.728179454803467,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cnc3ccccc3c2c1",
        "std_free_energy": -4.5451178550720215,
        "relative_population": 0.26809502970950067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2c[nH+]c3ccccc3c2c1",
        "std_free_energy": -5.549427032470703,
        "relative_population": 0.7319049702904993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]