[
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    "molid": "mol4905",
    "smiles": "CSc1ncnc2nc[nH]c12",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncnc2nc[nH]c12",
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        "smiles": "CSc1nc[nH+]c2nc[nH]c12",
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        "id": "1_2",
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        "smiles": "CSc1ncnc2[nH+]c[nH]c12",
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        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1[nH+]c[nH+]c2nc[nH]c12",
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        "id": "2_2",
        "charge": 2,
        "smiles": "CSc1[nH+]cnc2[nH+]c[nH]c12",
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CSc1nc[nH+]c2[nH+]c[nH]c12",
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      {
        "id": "-1_1",
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        "smiles": "CSc1ncnc2nc[n-]c12",
        "std_free_energy": -1.8445377349853516,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7399998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.73999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]