[
  {
    "molid": "mol9239",
    "smiles": "NCC(O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H](O)CC(=O)[O-]",
        "std_free_energy": -11.269356727600098,
        "relative_population": 0.9999319513091479
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H](O)CC(=O)O",
        "std_free_energy": -4.910582542419434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]