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    "molid": "mol29832",
    "smiles": "Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1",
    "microspecies": [
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        "id": "1_13",
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        "id": "-1_2",
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        "id": "-2_3",
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    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 2.29,
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        "data_source": "AttenGpKa training set"
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        "pka_value": 8.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]