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        "smiles": "O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)Nc1cccc[nH+]1)CC(=O)Nc1ccccn1",
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        "id": "-1_4",
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    "macro_pka_values": [
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        "pka_value": 6.82000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]