[
  {
    "molid": "mol31884",
    "smiles": "CCOC(=O)c1ccc(CON)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1ccc(CON)cc1",
        "std_free_energy": -5.3368635177612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=[OH+])c1ccc(CON)cc1",
        "std_free_energy": 2.1949856281280518,
        "relative_population": 0.14135839617537863
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1ccc(CO[NH3+])cc1",
        "std_free_energy": 0.39093250036239624,
        "relative_population": 0.8586416038246214
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]