[
  {
    "molid": "mol754",
    "smiles": "CC(C)[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.350834846496582,
        "relative_population": 0.9999880208443119
      },
      {
        "id": "1_1",
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        "smiles": "CC(C)[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.607168436050415,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.3607659339904785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
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        "pka_value": 10.413,
        "charge_state_pre": 0,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.064,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.719,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.405,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.124,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.75,
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        "data_source": "IUPAC digitized pKa"
      },
      {
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        "data_source": "IUPAC digitized pKa"
      },
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.15,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.736,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.65,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.62,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.59,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.44,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.74,
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        "data_source": "OCHEM"
      },
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        "pka_value": 11.6800003051758,
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        "data_source": "QSARToolbox"
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        "pka_value": 9.61999988555908,
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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        "data_source": "QSARToolbox"
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        "pka_value": 9.69999980926514,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.22000026702881,
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        "data_source": "QSARToolbox"
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      {
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      {
        "pka_value": 9.67,
        "charge_state_pre": 0,
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        "data_source": "AttenGpKa training set"
      },
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 2.31,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.26,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.17,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 2.35,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
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]