[
  {
    "molid": "mol8560",
    "smiles": "O=C(O)C#CCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C#CC[NH+]1CCOCC1",
        "std_free_energy": -10.274080276489258,
        "relative_population": 0.9978994955529571
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C#CC[NH+]1CCOCC1",
        "std_free_energy": 1.3029749393463135,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C#CCN1CCOCC1",
        "std_free_energy": -12.301461219787598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.5700002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]