[
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        "id": "2_2",
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        "smiles": "COc1cc2nc(N3CCC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
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        "smiles": "COc1cc2nc([NH+]3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
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        "id": "2_4",
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        "smiles": "COc1cc2nc(N3CCC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.27779769897461,
        "relative_population": 0.11181466229918402
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        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc2nc(N3CCCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.051152229309082,
        "relative_population": 0.08913902503797638
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      {
        "id": "2_14",
        "charge": 2,
        "smiles": "COc1cc2[nH+]c(N3CCCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.878084659576416,
        "relative_population": 0.07497312082513223
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]