[
  {
    "molid": "mol4939",
    "smiles": "Nc1nc(N)c2cnn(-c3ccccc3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2cnn(-c3ccccc3)c2n1",
        "std_free_energy": -8.015458106994629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2cnn(-c3ccccc3)c2[nH+]1",
        "std_free_energy": -1.580522894859314,
        "relative_population": 0.17469055776365724
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2c(cnn2-c2ccccc2)c(N)[nH+]1",
        "std_free_energy": -1.8087232112884521,
        "relative_population": 0.21947020518331523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2cnn(-c3ccccc3)c2n1",
        "std_free_energy": -1.951317310333252,
        "relative_population": 0.2531065592503967
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1cnn2-c1ccccc1",
        "std_free_energy": -2.0232794284820557,
        "relative_population": 0.2719920127599277
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c[nH+]n(-c3ccccc3)c2n1",
        "std_free_energy": -0.8087490797042847,
        "relative_population": 0.08074066504270312
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]