[
  {
    "molid": "mol4844",
    "smiles": "Nc1nc2ncnc(N)c2nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
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        "smiles": "Nc1nc2[nH+]cnc(N)c2nc1N",
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        "relative_population": 0.12421153120226079
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        "id": "1_3",
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        "smiles": "Nc1nc2nc[nH+]c(N)c2nc1N",
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        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2c(N)ncnc2[nH+]c1N",
        "std_free_energy": -1.9332964420318604,
        "relative_population": 0.11274070688660087
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2c(N)ncnc2nc1[NH3+]",
        "std_free_energy": -2.465053081512451,
        "relative_population": 0.1918755897926565
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      {
        "id": "1_6",
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        "smiles": "Nc1nc2ncnc([NH3+])c2nc1N",
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        "relative_population": 0.18350889791174285
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      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc2ncnc(N)c2nc1[NH3+]",
        "std_free_energy": -2.2549753189086914,
        "relative_population": 0.15551923622119576
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]