[
  {
    "molid": "mol35006",
    "smiles": "CC(C)(C)C#Cc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)C#Cc1ccccn1",
        "std_free_energy": -5.9928693771362305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)C#Cc1cccc[nH+]1",
        "std_free_energy": -0.46319064497947693,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]