[
  {
    "molid": "mol33958",
    "smiles": "O=C(O)Cc1ccc(N(CCCl)CCCl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccc(N(CCCl)CCCl)cc1",
        "std_free_energy": -5.5961151123046875,
        "relative_population": 0.9415870033791843
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])Cc1ccc([NH+](CCCl)CCCl)cc1",
        "std_free_energy": -2.816086769104004,
        "relative_population": 0.0584129966208156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccc(N(CCCl)CCCl)cc1",
        "std_free_energy": -9.60683536529541,
        "relative_population": 0.9999991283201143
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.30980014801025,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.01999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]