[
  {
    "molid": "mol1339",
    "smiles": "Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1",
        "std_free_energy": -7.782472610473633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccc2)cc(-c2ccccc2)[nH+]1",
        "std_free_energy": -1.4301033020019531,
        "relative_population": 0.4743588393522644
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(-c2ccccc2)cc(-c2ccccc2)n1",
        "std_free_energy": -1.5327579975128174,
        "relative_population": 0.5256411606477356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]