[
  {
    "molid": "mol10830",
    "smiles": "O=C(O)c1cccc(C(=O)O)c1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cccc(C(=O)O)c1C(=O)O",
        "std_free_energy": 1.7261531352996826,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cccc(C(=O)[O-])c1C(=O)[O-]",
        "std_free_energy": -14.776362419128418,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cccc(C(=O)O)c1C(=O)[O-]",
        "std_free_energy": -7.2687602043151855,
        "relative_population": 0.6353794337632908
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc(C(=O)O)c1C(=O)O",
        "std_free_energy": -6.713395118713379,
        "relative_population": 0.3646205662367092
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        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(C(=O)O)c1C(=O)[O-]",
        "std_free_energy": -13.328531265258789,
        "relative_population": 0.6105103899383713
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        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc(C(=O)[O-])c1C(=O)O",
        "std_free_energy": -12.879073143005371,
        "relative_population": 0.3894896100616287
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.83999991416931,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.61999988555908,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.19999980926514,
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        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.86999988555908,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.26000022888184,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.8199999332428,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.17000007629395,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.51000022888184,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.87,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]