[
  {
    "molid": "mol8584",
    "smiles": "C[C@@H](O)[C@](C)(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)[C@](C)([NH3+])C(=O)[O-]",
        "std_free_energy": -12.056275367736816,
        "relative_population": 0.999940193869918
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](O)[C@](C)([NH3+])C(=O)O",
        "std_free_energy": -2.159233331680298,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](O)[C@](C)(N)C(=O)[O-]",
        "std_free_energy": -6.011802673339844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]