[
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    "microspecies": [
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        "smiles": "C=CCSS/C(CCO)=C(/C)N(C=O)Cc1cnc(C)nc1[NH3+]",
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        "id": "1_5",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]