[
  {
    "molid": "mol36581",
    "smiles": "COC(=O)CC(NCCO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)C[C@H]([NH2+]CCO)C(=O)[O-]",
        "std_free_energy": -11.460638046264648,
        "relative_population": 0.9999527228720982
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC(=O)C[C@H]([NH2+]CCO)C(=O)O",
        "std_free_energy": -0.821552574634552,
        "relative_population": 0.9380253216790029
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.74000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]