[
  {
    "molid": "mol36185",
    "smiles": "O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1",
        "std_free_energy": -2.2598392963409424,
        "relative_population": 0.7731982202233267
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1",
        "std_free_energy": -1.0333802700042725,
        "relative_population": 0.22680177977667323
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COCC(COCC(=O)O)(COCC(=O)O)N(Cc1ccccc1)Cc1ccccc1",
        "std_free_energy": -7.381608486175537,
        "relative_population": 0.3059945929739024
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])COCC(COCC(=O)[O-])(COCC(=O)O)[NH+](Cc1ccccc1)Cc1ccccc1",
        "std_free_energy": -8.200458526611328,
        "relative_population": 0.6939621861537101
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]