[
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    "molid": "mol25832",
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    "microspecies": [
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        "id": "0_2",
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        "smiles": "CC(C)Nc1nc(O)[nH+]c(Nc2ccccc2)n1",
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        "smiles": "CC(C)Nc1nc(O)nc([N-]c2ccccc2)n1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 4.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
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    ]
  }
]