[
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    "molid": "mol2648",
    "smiles": "N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
    "microspecies": [
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        "id": "2_4",
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    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]