[
  {
    "molid": "mol31245",
    "smiles": "N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1O",
        "std_free_energy": 8.292344093322754,
        "relative_population": 0.9653104645483556
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=C1C(=O)C(=C(C#N)C#N)C(O)=C1[O-]",
        "std_free_energy": -7.748066425323486,
        "relative_population": 0.999999815236234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]