[
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    "microspecies": [
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        "smiles": "[NH3+]c1ncnc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12",
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        "id": "1_5",
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    "macro_pka_values": [
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]