[
  {
    "molid": "mol5357",
    "smiles": "CCOC(=O)CC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.72319221496582,
        "relative_population": 0.9999805666018973
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.00506591796875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)CC[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.506991386413574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.1899995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.148,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]