[
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    "molid": "mol4873",
    "smiles": "Cn1c(O)nc2nc(O)ncc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(O)nc2nc(O)ncc21",
        "std_free_energy": -7.096685409545898,
        "relative_population": 0.9999990780725438
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        "id": "1_1",
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        "smiles": "Cn1c(O)nc2[nH+]c(O)ncc21",
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        "smiles": "Cn1c(O)[nH+]c2nc(O)ncc21",
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        "smiles": "Cn1c(O)nc2nc(O)[nH+]cc21",
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        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c(O)[nH+]c2[nH+]c(O)ncc21",
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        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1c(O)nc2[nH+]c(O)[nH+]cc21",
        "std_free_energy": 20.71970558166504,
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1c(O)[nH+]c2nc(O)[nH+]cc21",
        "std_free_energy": 20.806352615356445,
        "relative_population": 0.31454692838449294
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c([O-])nc2nc([O-])ncc21",
        "std_free_energy": 6.927711486816406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([O-])nc2nc(O)ncc21",
        "std_free_energy": -2.6614058017730713,
        "relative_population": 0.43595199683060465
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(O)nc2nc([O-])ncc21",
        "std_free_energy": -2.919013023376465,
        "relative_population": 0.5640480031693955
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]