[
  {
    "molid": "mol2249",
    "smiles": "Oc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc[nH+]c1",
        "std_free_energy": -2.746440887451172,
        "relative_population": 0.06321939482689148
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      {
        "id": "0_2",
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        "smiles": "Oc1cccnc1",
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        "relative_population": 0.9367806051731085
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        "id": "1_1",
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        "smiles": "Oc1ccc[nH+]c1",
        "std_free_energy": -1.792102575302124,
        "relative_population": 1.0
      },
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        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccnc1",
        "std_free_energy": -0.10452704131603241,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
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        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.74,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6000004,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.72,
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        "data_source": "OCHEM"
      },
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      },
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.666666667,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.79,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.37,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.01,
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        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.0100002,
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        "data_source": "OCHEM"
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        "pka_value": 4.795,
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      {
        "pka_value": 4.8600001335144,
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      {
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      {
        "pka_value": 4.78999996185303,
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      {
        "pka_value": 4.80000019073486,
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      {
        "pka_value": 5.13000011444092,
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      },
      {
        "pka_value": 4.86,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]