[
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    "molid": "mol20163",
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    "microspecies": [
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        "smiles": "N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1",
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    "macro_pka_values": [
      {
        "pka_value": 7.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]