[
  {
    "molid": "mol37077",
    "smiles": "N#Cc1ccccc1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccccc1CN",
        "std_free_energy": -3.5262441635131836,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccccc1C[NH3+]",
        "std_free_energy": -6.898922920227051,
        "relative_population": 0.9984473959941844
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]