[
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    "molid": "mol8032",
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    "microspecies": [
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        "smiles": "CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2N(C)C1",
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        "id": "3_3",
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        "smiles": "CC(=O)CC1=[NH+]c2c([O-])nc([NH3+])[nH+]c2[NH+](C)C1",
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      {
        "id": "3_7",
        "charge": 3,
        "smiles": "CC(=O)CC1=[NH+]c2c(nc(N)[nH+]c2O)[NH+](C)C1",
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        "id": "3_8",
        "charge": 3,
        "smiles": "CC(=O)CC1=[NH+]c2c(O)nc(N)[nH+]c2[NH+](C)C1",
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        "id": "-1_1",
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        "smiles": "CC(=O)CC1=Nc2c([O-])nc(N)nc2N(C)C1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.35,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]