[
  {
    "molid": "mol8500",
    "smiles": "CC(ON)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](ON)C(=O)O",
        "std_free_energy": -2.6297972202301025,
        "relative_population": 0.36400331718232176
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](O[NH3+])C(=O)[O-]",
        "std_free_energy": -3.1878275871276855,
        "relative_population": 0.6359966828176783
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O[NH3+])C(=O)O",
        "std_free_energy": 3.2582054138183594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](ON)C(=O)[O-]",
        "std_free_energy": -8.879939079284668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.24000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]