[
  {
    "molid": "mol10261",
    "smiles": "C[C@H](NC(=O)CN)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.206101417541504,
        "relative_population": 0.9999266098445077
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)O",
        "std_free_energy": -2.9115281105041504,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)CN)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.192158699035645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]