[
  {
    "molid": "mol21030",
    "smiles": "COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1C#N",
        "std_free_energy": -4.808870792388916,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2[N-]C(=O)[C@@H]1C#N",
        "std_free_energy": -0.3927738666534424,
        "relative_population": 0.4676467455021095
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C-]1C#N",
        "std_free_energy": -0.5223679542541504,
        "relative_population": 0.5323532544978905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]