[
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    "molid": "mol34035",
    "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC",
    "microspecies": [
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        "id": "1_4",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]