[
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    "molid": "mol2653",
    "smiles": "COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1",
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        "id": "3_1",
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      {
        "id": "3_4",
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        "smiles": "COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)C[NH2+]3)c2[nH+]1",
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    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Manchester"
      }
    ]
  }
]