[
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    "molid": "mol35108",
    "smiles": "C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O",
    "microspecies": [
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        "smiles": "C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]",
        "std_free_energy": 9.834382057189941,
        "relative_population": 1.0
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        "smiles": "C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc([O-])c2[O-])[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc([O-])c1[O-]",
        "std_free_energy": 9.703975677490234,
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        "std_free_energy": 9.780806541442871,
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    "macro_pka_values": [
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        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "QSARToolbox"
      }
    ]
  }
]