[
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    "molid": "mol20164",
    "smiles": "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1",
    "microspecies": [
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        "charge": 0,
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        "smiles": "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)[C@H](F)C3)c2c1",
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        "smiles": "N#Cc1ccc2ccc(=O)n(CCN3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1",
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        "id": "1_3",
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    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]