[
  {
    "molid": "mol5324",
    "smiles": "NC(=O)C(O)[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@H](O)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.113066673278809,
        "relative_population": 0.999963912608464
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@H](O)[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.7496633529663086,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@H](O)[C@H](N)C(=O)[O-]",
        "std_free_energy": -8.573781967163086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]