[
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    "molid": "mol36066",
    "smiles": "CCc1cc(C(c2ccccn2)c2cc(CC)c(O)cc2O)c(O)cc1O",
    "microspecies": [
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        "id": "-2_8",
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        "smiles": "CCc1cc(C(c2cccc[nH+]2)c2cc(CC)c([O-])cc2O)c([O-])cc1[O-]",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]