[
  {
    "molid": "mol4887",
    "smiles": "Cn1cnc2c(O)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
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        "id": "1_3",
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        "id": "1_4",
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        "id": "2_1",
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        "smiles": "Cn1cnc2c(O)[nH+]c[nH+]c21",
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        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c[nH+]c2c(O)nc[nH+]c21",
        "std_free_energy": 19.895553588867188,
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        "id": "2_3",
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        "smiles": "Cn1c[nH+]c2c(O)[nH+]cnc21",
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        "id": "-1_1",
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        "smiles": "Cn1cnc2c([O-])ncnc21",
        "std_free_energy": -2.106194257736206,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1099997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]