[
  {
    "molid": "mol36152",
    "smiles": "O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)CCN(CC(=O)O)Cc1ccccc1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)O)Cc1ccccc1O",
        "std_free_energy": -9.317950248718262,
        "relative_population": 0.05681958120734157
      },
      {
        "id": "0_30",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O",
        "std_free_energy": -12.099594116210938,
        "relative_population": 0.9173828367198649
      },
      {
        "id": "-1_12",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC[NH+](CC(=O)[O-])Cc1ccccc1O",
        "std_free_energy": -15.003647804260254,
        "relative_population": 0.741075041790174
      },
      {
        "id": "-1_30",
        "charge": -1,
        "smiles": "O=C([O-])CN(CC[NH+](CC[NH+](CC(=O)[O-])Cc1ccccc1O)CC(=O)[O-])Cc1ccccc1O",
        "std_free_energy": -13.8515625,
        "relative_population": 0.23416279694001346
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]