[
  {
    "molid": "mol36169",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_21",
        "charge": 0,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -12.27975082397461,
        "relative_population": 0.9437285015979412
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "O=C([O-])CN1CCN(CC(=O)O)CC[NH+](CC(=O)O)CC[NH+](CC(=O)O)Cc2cccc(n2)C1",
        "std_free_energy": -4.3779778480529785,
        "relative_population": 0.11809991015269253
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "O=C([O-])CN1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)O)Cc2cccc(n2)C1",
        "std_free_energy": -6.294044494628906,
        "relative_population": 0.8023922748173209
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]