[
  {
    "molid": "mol7036",
    "smiles": "Nc1cnc(O)nc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cnc(O)nc1O",
        "std_free_energy": -6.899532794952393,
        "relative_population": 0.9999824357560217
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(O)nc1O",
        "std_free_energy": 3.7351696491241455,
        "relative_population": 0.52523199022651
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cnc(O)nc1O",
        "std_free_energy": 4.518454074859619,
        "relative_population": 0.2399800093262732
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc(O)[nH+]c1O",
        "std_free_energy": 4.540471076965332,
        "relative_population": 0.23475410938281024
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      {
        "id": "-1_1",
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        "smiles": "Nc1cnc([O-])nc1O",
        "std_free_energy": -1.0630815029144287,
        "relative_population": 0.25166052441245795
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cnc(O)nc1[O-]",
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        "relative_population": 0.7483349379777019
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.52000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]