[
  {
    "molid": "mol13111",
    "smiles": "NC(=O)[C@H](N)[C@H](O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@H]([NH3+])[C@H](O)C(=O)[O-]",
        "std_free_energy": -11.405416488647461,
        "relative_population": 0.9999074353687116
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@H]([NH3+])[C@H](O)C(=O)O",
        "std_free_energy": -1.5237177610397339,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)[C@H](N)[C@H](O)C(=O)[O-]",
        "std_free_energy": -10.534872055053711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]