[
  {
    "molid": "mol4085",
    "smiles": "Nc1nccc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccc(O)n1",
        "std_free_energy": -7.40693473815918,
        "relative_population": 0.971700947529281
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        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nccc(O)[nH+]1",
        "std_free_energy": -0.0785282701253891,
        "relative_population": 0.24153754803498215
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nccc(O)n1",
        "std_free_energy": -0.6360211968421936,
        "relative_population": 0.4217943471101186
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        "id": "1_4",
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        "smiles": "Nc1nc(O)cc[nH+]1",
        "std_free_energy": -0.41039055585861206,
        "relative_population": 0.33659728815578044
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        "smiles": "Nc1nccc([O-])n1",
        "std_free_energy": -1.034254550933838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4200001,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.42000007629395,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.63000011444092,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.53999996185303,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.195,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0100002,
        "charge_state_pre": 1,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.01000022888184,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.96000003814697,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.91000008583069,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]