[
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    "molid": "mol8152",
    "smiles": "CC1=Nc2c(O)nc(O)nc2N(C)C1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(O)nc2N(C)[C@@H]1C",
        "std_free_energy": -6.37896203994751,
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        "smiles": "CC1=Nc2c(O)nc(O)nc2[NH+](C)[C@@H]1C",
        "std_free_energy": 1.1202898025512695,
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        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2N(C)[C@@H]1C",
        "std_free_energy": 2.855482578277588,
        "relative_population": 0.09306976336087153
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        "smiles": "CC1=Nc2c(nc(O)[nH+]c2O)N(C)[C@@H]1C",
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        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2N(C)[C@@H]1C",
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        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=Nc2c(O)nc(O)[nH+]c2[NH+](C)[C@@H]1C",
        "std_free_energy": 17.632076263427734,
        "relative_population": 0.06822295756551106
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c([O-])nc(O)[nH+]c2[NH+](C)[C@@H]1C",
        "std_free_energy": 15.455249786376953,
        "relative_population": 0.6016089240896186
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC1=[NH+]c2c(O)nc(O)nc2[NH+](C)[C@@H]1C",
        "std_free_energy": 16.308603286743164,
        "relative_population": 0.2562757738018742
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc([O-])nc2N(C)[C@@H]1C",
        "std_free_energy": 9.689291000366211,
        "relative_population": 1.0
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=Nc2c(O)nc([O-])nc2N(C)[C@@H]1C",
        "std_free_energy": -1.5419480800628662,
        "relative_population": 0.6443964597232138
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(O)nc2N(C)[C@@H]1C",
        "std_free_energy": -0.9453126192092896,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 0.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]