[
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    "molid": "mol29542",
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        "smiles": "Cc1nc(S)[nH+]c2c1[nH+]cn2C",
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        "smiles": "Cc1[nH+]c(S)[nH+]c2c1ncn2C",
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        "id": "-1_1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]