[
  {
    "molid": "mol37395",
    "smiles": "O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1",
        "std_free_energy": -6.902868747711182,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)[N-]CCO)OCc1ccccc1",
        "std_free_energy": 6.652743339538574,
        "relative_population": 0.2886222860890165
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(C[C@H]([N-]C(=O)OCc1ccccc1)C(=O)NCCO)OCc1ccccc1",
        "std_free_energy": 5.79820442199707,
        "relative_population": 0.6783462035191642
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]