[
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    "molid": "mol37497",
    "smiles": "O=C(O)COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)O)cc(c1O)C2",
    "microspecies": [
      {
        "id": "-5_4",
        "charge": -5,
        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2",
        "std_free_energy": -10.5546875,
        "relative_population": 0.43394000650401443
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      {
        "id": "-5_5",
        "charge": -5,
        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2",
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        "id": "-5_16",
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        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2",
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        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)O)cc(c1O)C2",
        "std_free_energy": -8.314204216003418,
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      {
        "id": "-4_20",
        "charge": -4,
        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2",
        "std_free_energy": -9.233376502990723,
        "relative_population": 0.44248666572676243
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      {
        "id": "-4_21",
        "charge": -4,
        "smiles": "O=C([O-])COc1c2cc(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1OCC(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)C2",
        "std_free_energy": -8.529311180114746,
        "relative_population": 0.21884090555556243
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.57999992370606,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      }
    ]
  }
]