[
  {
    "molid": "mol3603",
    "smiles": "Nc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccnc1",
        "std_free_energy": -5.467025279998779,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccnc1",
        "std_free_energy": -3.5432848930358887,
        "relative_population": 0.4303010559502791
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]c1",
        "std_free_energy": -3.8239078521728516,
        "relative_population": 0.5696989440497208
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc[nH+]c1",
        "std_free_energy": 14.694540023803711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0799999,
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        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.30000019073486,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.03000020980835,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.94999980926514,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.90999984741211,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.14000034332275,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.07000017166138,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.28999996185303,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.78000020980835,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.98000001907349,
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        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.1399998664856,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.8899998664856,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.035,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.77999997138977,
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        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.29999995231628,
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        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.265,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]