[
  {
    "molid": "mol5297",
    "smiles": "CCOC(=O)CCC(=O)C(N)C(=O)OCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)CCC(=O)[C@H](N)C(=O)OCC",
        "std_free_energy": -5.2867231369018555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)CCC(=O)[C@H]([NH3+])C(=O)OCC",
        "std_free_energy": -4.589689254760742,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)CCC(=O)[C-](N)C(=O)OCC",
        "std_free_energy": 3.9827322959899902,
        "relative_population": 0.7582787252244519
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCOC(=O)C[CH-]C(=O)[C@H](N)C(=O)OCC",
        "std_free_energy": 5.125998020172119,
        "relative_population": 0.24172127477554808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]