[
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    "microspecies": [
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        "id": "2_1",
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        "id": "2_2",
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        "smiles": "CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12",
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        "id": "2_4",
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        "smiles": "CC(=O)OCCN(CCOC(C)=O)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -6.681960582733154,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]