[
  {
    "molid": "mol11593",
    "smiles": "CC(=O)C(N)C(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[C@@H](N)C(=O)OCc1ccccc1",
        "std_free_energy": -6.094760894775391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)[C@@H]([NH3+])C(=O)OCc1ccccc1",
        "std_free_energy": -4.0546159744262695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[C-](N)C(=O)OCc1ccccc1",
        "std_free_energy": 3.1552231311798096,
        "relative_population": 0.9936626383764365
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]