[
  {
    "molid": "mol5240",
    "smiles": "CCN[C@@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+][C@@H](C)C(=O)[O-]",
        "std_free_energy": -12.82259464263916,
        "relative_population": 0.9999963055042629
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+][C@@H](C)C(=O)O",
        "std_free_energy": -2.5894646644592285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN[C@@H](C)C(=O)[O-]",
        "std_free_energy": -4.193023681640625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.22,
        "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"
      }
    ]
  }
]