[
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    "microspecies": [
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        "smiles": "COc1ccc(NS(=O)(=O)c2ccc(OCC(O)=[OH+])cc2)c(-c2nc3ccccc3[nH]2)c1",
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        "id": "1_4",
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    "macro_pka_values": [
      {
        "pka_value": 4.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]