[
  {
    "molid": "mol13661",
    "smiles": "C#CCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCN1CCOCC1",
        "std_free_energy": -6.62497091293335,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC[NH+]1CCOCC1",
        "std_free_energy": -4.759552955627441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]