[
  {
    "molid": "mol870",
    "smiles": "OCCNCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNCCO",
        "std_free_energy": -3.6796398162841797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCC[NH2+]CCO",
        "std_free_energy": -8.88917064666748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.404,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.268,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.133,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.005,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.883,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.759,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.632,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.518,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.406,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.297,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.96,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.88,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.17,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.05,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.78,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.58,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.776,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19999980926514,
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        "data_source": "QSARToolbox"
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 10.0,
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]