[
  {
    "molid": "mol5443",
    "smiles": "COC(=O)C(N)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](N)Cc1ccccc1",
        "std_free_energy": -4.983524322509766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@H]([NH3+])Cc1ccccc1",
        "std_free_energy": -5.665103912353516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3899998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]