[
  {
    "molid": "mol26903",
    "smiles": "COC(=O)CC(=O)c1ccc[n+](C)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)[CH-]C(=O)c1ccc[n+](C)c1",
        "std_free_energy": 0.5332567095756531,
        "relative_population": 0.9668004249988413
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)CC(=O)c1ccc[n+](C)c1",
        "std_free_energy": -4.295934677124023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]