[
  {
    "molid": "mol5268",
    "smiles": "CCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.38082504272461,
        "relative_population": 0.9999880395152512
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      {
        "id": "1_1",
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        "std_free_energy": -2.5676207542419434,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.449347972869873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.53,
        "charge_state_pre": 0,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.18,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.83,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.518,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.234,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.68,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.852,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.543,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.253,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.97,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.73,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.33,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.62,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.56,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.67,
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        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6700001,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.8,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.65999984741211,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.22999954223633,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.82999992370606,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.715,
        "charge_state_pre": 0,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.334,
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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": 2.297,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.55,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.27,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.39,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.46,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
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        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.287,
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        "pka_value": 2.28999996185303,
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        "data_source": "QSARToolbox"
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      {
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]