[
  {
    "molid": "mol13272",
    "smiles": "CC(C#N)(Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](C#N)(Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.2298989295959473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@](C#N)(Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.927467346191406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.28999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]