[
  {
    "molid": "mol36908",
    "smiles": "N#CCCN(CCO)CCC#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCCN(CCO)CCC#N",
        "std_free_energy": -7.67102575302124,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC[NH+](CCO)CCC#N",
        "std_free_energy": -2.777158498764038,
        "relative_population": 0.9903789062564928
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]