[
  {
    "molid": "mol5614",
    "smiles": "O=C(O)c1cccc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(O)c1",
        "std_free_energy": -3.712965965270996,
        "relative_population": 1.0
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        "id": "-1_1",
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        "smiles": "O=C([O-])c1cccc(O)c1",
        "std_free_energy": -9.571229934692383,
        "relative_population": 0.9998494658241945
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        "id": "-2_1",
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        "smiles": "O=C([O-])c1cccc([O-])c1",
        "std_free_energy": -1.6867645978927612,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
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        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.3,
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        "data_source": "IUPAC digitized pKa"
      },
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 4.02,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.74,
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        "data_source": "Baltruschat ChEMBL"
      },
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        "pka_value": 4.06,
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        "data_source": "Baltruschat ChEMBL"
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      },
      {
        "pka_value": 4.19,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.61,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.25,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 9.98,
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.9,
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        "data_source": "OCHEM"
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        "data_source": "AttenGpKa training set"
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  }
]