[
  {
    "molid": "mol2258",
    "smiles": "O=C(O)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1ccccc1",
        "std_free_energy": -4.053386688232422,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1ccccc1",
        "std_free_energy": -9.52785873413086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.307,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.305,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.311,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.33,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.287,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.329,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.374,
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        "data_source": "IUPAC digitized pKa"
      },
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.462,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.529,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.27,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 4.31,
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        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
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]