[
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    "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
    "microspecies": [
      {
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        "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
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        "smiles": "C=CC(=O)N1CCC[C@@H](n2[nH+]c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1",
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        "id": "1_2",
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        "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)[nH+]cnc32)C1",
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        "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nc[nH+]c32)C1",
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      {
        "id": "1_4",
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        "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c([NH3+])ncnc32)C1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]