[
  {
    "molid": "mol8803",
    "smiles": "CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1",
        "std_free_energy": -3.9262490272521973,
        "relative_population": 0.927737380145345
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NNC(=O)[C@@H]([NH3+])Cc1ccc([O-])cc1",
        "std_free_energy": -1.3738073110580444,
        "relative_population": 0.072262619854655
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1",
        "std_free_energy": -8.193979263305664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]