[
  {
    "molid": "mol5356",
    "smiles": "CCOC(=O)[C@@H](N)CCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H](N)CCC(=O)O",
        "std_free_energy": -2.886479616165161,
        "relative_population": 0.05069495696936852
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)[C@@H]([NH3+])CCC(=O)[O-]",
        "std_free_energy": -5.816383361816406,
        "relative_population": 0.9493050430306315
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@@H]([NH3+])CCC(=O)O",
        "std_free_energy": -3.545236587524414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)[C@@H](N)CCC(=O)[O-]",
        "std_free_energy": -7.109533309936523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.838,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.84000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.846,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]