[
  {
    "molid": "mol9215",
    "smiles": "O=C(O)CNCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]CC(=O)O",
        "std_free_energy": -5.442405700683594,
        "relative_population": 0.9831993386648813
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH2+]CC(=O)O",
        "std_free_energy": 5.99085807800293,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])C[NH2+]CC(=O)[O-]",
        "std_free_energy": -14.407303810119629,
        "relative_population": 0.9982186195585354
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CNCC(=O)[O-]",
        "std_free_energy": -7.85218620300293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.84,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98000001907349,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 2.65000009536743,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 2.53999996185303,
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        "data_source": "QSARToolbox"
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        "pka_value": 2.59999990463257,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.32,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.38,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.45,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
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        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.42,
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        "data_source": "OCHEM"
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        "pka_value": 9.38000011444092,
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        "data_source": "QSARToolbox"
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        "pka_value": 9.11999988555908,
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        "pka_value": 9.46000003814697,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.89000034332275,
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        "pka_value": 9.39999961853027,
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        "data_source": "QSARToolbox"
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        "pka_value": 9.05000019073486,
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]