[
  {
    "molid": "mol18452",
    "smiles": "Nc1cccnc1N1CCc2ccccc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccnc1N1CCc2ccccc2C1",
        "std_free_energy": -4.998327255249023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]c1N1CCc2ccccc2C1",
        "std_free_energy": -4.454791069030762,
        "relative_population": 0.38432084726323745
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccnc1N1CCc2ccccc2C1",
        "std_free_energy": -3.997493267059326,
        "relative_population": 0.2432719471094199
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccnc1[NH+]1CCc2ccccc2C1",
        "std_free_energy": -4.4233012199401855,
        "relative_population": 0.37240720562734264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]