[
  {
    "molid": "mol13259",
    "smiles": "CC(C(=O)O)C(C#N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C(=O)O)[C@@H](C#N)c1ccccc1",
        "std_free_energy": -3.50249981880188,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](C(=O)[O-])[C@@H](C#N)c1ccccc1",
        "std_free_energy": -10.10972785949707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]