[
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    "molid": "mol37597",
    "smiles": "CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O",
    "microspecies": [
      {
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        "charge": -1,
        "smiles": "CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])[NH2+][C@H]1C(=O)[O-]",
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        "smiles": "CC1(C)S[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)[O-])N[C@H]1C(=O)[O-]",
        "std_free_energy": -12.100297927856445,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59000015258789,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]