[
  {
    "molid": "mol36166",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
        "std_free_energy": -8.99764347076416,
        "relative_population": 0.24022555531750828
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
        "std_free_energy": -10.133756637573242,
        "relative_population": 0.7482158176475192
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC(=O)N(Cc2ccccc2)CCN(Cc2ccccc2)C(=O)C1",
        "std_free_energy": -2.2643706798553467,
        "relative_population": 0.9950352240528406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]