[
  {
    "molid": "mol36173",
    "smiles": "O=C(O)CN1CCOCCOCCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
        "std_free_energy": -11.546302795410156,
        "relative_population": 0.9557233260679505
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CN1CCOCCOCC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
        "std_free_energy": -12.118906021118164,
        "relative_population": 0.9912335296440359
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.98000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]