[
  {
    "molid": "mol36153",
    "smiles": "O=C(O)CN(CCN(CC(=O)O)S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)[O-]",
        "std_free_energy": -11.5353422164917,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CN(CCN(CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1)CC(=O)O",
        "std_free_energy": -11.369580268859863,
        "relative_population": 0.08723050640553376
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])S(=O)(=O)c1ccc(CCBr)cc1",
        "std_free_energy": -13.667655944824219,
        "relative_population": 0.8683803325207416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59000015258789,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]