[
  {
    "molid": "mol5244",
    "smiles": "CN[C@@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH2+][C@@H](C)C(=O)[O-]",
        "std_free_energy": -12.859293937683105,
        "relative_population": 0.999996145728374
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@@H](C)C(=O)O",
        "std_free_energy": -2.6710803508758545,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@@H](C)C(=O)[O-]",
        "std_free_energy": -4.124664306640625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]