[
  {
    "molid": "mol22346",
    "smiles": "C/C(=N\\O)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\O)C(=O)NCC(=O)O",
        "std_free_energy": -3.71014666557312,
        "relative_population": 0.9608531093612284
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.6242036819458,
        "relative_population": 0.9997390772461454
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -2.860748052597046,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.13,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]