[
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    "molid": "mol37328",
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    "microspecies": [
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        "smiles": "O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)[O-])C[C@H](O)[C@@H]1O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]