[
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    "molid": "mol2674",
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        "id": "1_3",
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        "id": "2_1",
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        "smiles": "N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1",
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "N#Cc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1",
        "std_free_energy": -4.928592681884766,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 8.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
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        "pka_value": 5.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]