[
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    "molid": "mol7248",
    "smiles": "NC1=NCC(N)(NCc2ccccc2)C(O)=N1",
    "microspecies": [
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        "id": "2_1",
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        "smiles": "NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1",
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      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC1=NC[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=[NH+]1",
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        "id": "3_3",
        "charge": 3,
        "smiles": "NC1=[NH+]C[C@@]([NH3+])([NH2+]Cc2ccccc2)C(O)=N1",
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        "smiles": "NC1=NC[C@@](N)(NCc2ccccc2)C([O-])=N1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.21,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]