[
  {
    "molid": "mol37078",
    "smiles": "N#CCc1ccccc1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCc1ccccc1CN",
        "std_free_energy": -3.6620259284973145,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CCc1ccccc1C[NH3+]",
        "std_free_energy": -7.72817325592041,
        "relative_population": 0.9991874381155632
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]