[
  {
    "molid": "mol36761",
    "smiles": "O=C(NC(O)C(Cl)(Cl)Cl)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-][C@H](O)C(Cl)(Cl)Cl)c1ccc(Br)cc1",
        "std_free_energy": 8.370972633361816,
        "relative_population": 0.05137773307679992
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(N[C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1",
        "std_free_energy": 5.455166816711426,
        "relative_population": 0.9486222669232
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-][C@H]([O-])C(Cl)(Cl)Cl)c1ccc(Br)cc1",
        "std_free_energy": 8.581116676330566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.7399997711182,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]