[
  {
    "molid": "mol18179",
    "smiles": "NCCc1c[nH]c2c1C(=O)C(=O)C=C2O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1c[nH]c2c1C(=O)C(=O)C=C2[O-]",
        "std_free_energy": -7.291702747344971,
        "relative_population": 0.9963274446993121
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1c[nH]c2c1C(=O)C(=O)C=C2O",
        "std_free_energy": -4.820539951324463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]