[
  {
    "molid": "mol5466",
    "smiles": "O=C(O)[C@@H]1CCCN1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CCC[NH2+]1",
        "std_free_energy": -13.32738971710205,
        "relative_population": 0.999998460212612
      },
      {
        "id": "1_1",
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        "smiles": "O=C(O)[C@@H]1CCC[NH2+]1",
        "std_free_energy": -2.5550127029418945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CCCN1",
        "std_free_energy": -3.9275875091552734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
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        "pka_value": 11.296,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.972,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.64,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.342,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.064,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.63,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1199998855591,
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 10.6700000762939,
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        "pka_value": 10.5600004196167,
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        "pka_value": 10.6099996566772,
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      {
        "pka_value": 10.7,
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      },
      {
        "pka_value": 2.011,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 1.964,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 1.952,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.958,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.9,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.87999999523163,
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      {
        "pka_value": 2.21000003814697,
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      {
        "pka_value": 2.33999991416931,
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      {
        "pka_value": 2.24000000953674,
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      {
        "pka_value": 2.10999989509583,
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      {
        "pka_value": 1.9099999666214,
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      {
        "pka_value": 2.17000007629395,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.30999994277954,
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      {
        "pka_value": 1.85000002384186,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.425,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]