[
  {
    "molid": "mol22653",
    "smiles": "O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=C(O)CCC(C(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.3575198650360107,
        "relative_population": 1.0
      },
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        "id": "-1_1",
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        "smiles": "O=C(O)CCC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -9.297417640686035,
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        "smiles": "O=C([O-])CCC(C(=O)O)(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.138521194458008,
        "relative_population": 0.23886786445499905
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        "id": "-2_1",
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        "smiles": "O=C([O-])CCC(C(=O)[O-])(c1ccccc1)c1ccccc1",
        "std_free_energy": -11.127985954284668,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
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        "pka_value": 4.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.91000008583069,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.91000008583069,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
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        "pka_value": 5.3899998664856,
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]