[
  {
    "molid": "mol37682",
    "smiles": "CNCC(CCC#N)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC[C@@H](CCC#N)Cc1ccccc1",
        "std_free_energy": -2.4563145637512207,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]C[C@@H](CCC#N)Cc1ccccc1",
        "std_free_energy": -8.917659759521484,
        "relative_population": 0.9996592796114635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]