[
  {
    "molid": "mol34848",
    "smiles": "COc1cccc(C#CC2CCCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C#CC2CCCC2)n1",
        "std_free_energy": -7.044649124145508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C#CC2CCCC2)[nH+]1",
        "std_free_energy": 2.265925884246826,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.930000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]