[
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    "smiles": "C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c1ccccc1",
    "microspecies": [
      {
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        "smiles": "C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c1ccccc1",
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        "id": "0_2",
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        "smiles": "C[C@@H](COCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12)c1ccccc1",
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        "smiles": "C[C@@H](COCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12)c1ccccc1",
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        "id": "-1_1",
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        "id": "-1_3",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]