[
  {
    "molid": "mol31697",
    "smiles": "CC[C@@H](NC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.513493537902832,
        "relative_population": 0.9999698372802176
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](NC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -2.8555679321289062,
        "relative_population": 0.9635356543682738
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@@H](NC(=O)CN)C(=O)[O-]",
        "std_free_energy": -7.5024027824401855,
        "relative_population": 0.999989017676828
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]