[
  {
    "molid": "mol22639",
    "smiles": "O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CN(CC(=O)O)c1ccc2ccccc2c1",
        "std_free_energy": -2.9154515266418457,
        "relative_population": 0.2629938935075928
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC(=O)O)c1ccc2ccccc2c1",
        "std_free_energy": -3.9459168910980225,
        "relative_population": 0.7370061064924073
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC(=O)O)c1ccc2ccccc2c1",
        "std_free_energy": -10.238134384155273,
        "relative_population": 0.31563420146025783
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CC(=O)[O-])c1ccc2ccccc2c1",
        "std_free_energy": -11.012042999267578,
        "relative_population": 0.6843657985397421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]