[
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    "molid": "mol34612",
    "smiles": "COc1ccc(N(CCC(=O)O)CCC(=O)O)cc1",
    "microspecies": [
      {
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        "smiles": "COc1ccc([NH+](CCC(=O)O)CCC(=O)O)cc1",
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        "smiles": "COc1ccc(N(CCC(=O)O)CCC(O)=[OH+])cc1",
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        "id": "-1_1",
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        "smiles": "COc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1",
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        "smiles": "COc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1",
        "std_free_energy": -7.5091705322265625,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.97000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]