[
  {
    "molid": "mol13260",
    "smiles": "CC(C#N)(CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](C#N)(CC(=O)O)c1ccccc1",
        "std_free_energy": -3.8534650802612305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](C#N)(CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.978410720825195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.99000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]