[
  {
    "molid": "mol9803",
    "smiles": "CCOC(=O)C(N)C(C)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H](N)C(C)=O",
        "std_free_energy": -5.559878826141357,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@@H]([NH3+])C(C)=O",
        "std_free_energy": -4.928792476654053,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C-](N)C(C)=O",
        "std_free_energy": 3.7324059009552,
        "relative_population": 0.9893775868765472
      }
    ],
    "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"
      }
    ]
  }
]