[
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    "molid": "mol8052",
    "smiles": "CC1=Nc2c(O)nc(N)nc2NC1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(N)nc2N[C@H]1C",
        "std_free_energy": -7.302004814147949,
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        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(N)[nH+]c2O)N[C@H]1C",
        "std_free_energy": 0.18039238452911377,
        "relative_population": 0.09571841319817609
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        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(N)nc2[NH2+][C@H]1C",
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        "smiles": "CC1=[NH+]c2c(O)nc(N)nc2N[C@H]1C",
        "std_free_energy": 0.2086998075246811,
        "relative_population": 0.0930468623401038
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        "id": "1_8",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc([NH3+])nc2N[C@H]1C",
        "std_free_energy": -0.8860815763473511,
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        "id": "1_11",
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        "smiles": "CC1=Nc2c(O)nc(N)[nH+]c2N[C@H]1C",
        "std_free_energy": -0.0907568410038948,
        "relative_population": 0.125531900170633
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        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(N)nc2N[C@H]1C",
        "std_free_energy": 1.6818041801452637,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc(N)nc2[N-][C@H]1C",
        "std_free_energy": 13.301578521728516,
        "relative_population": 0.36537068895398506
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=Nc2c(O)nc([NH-])nc2[N-][C@H]1C",
        "std_free_energy": 12.94867992401123,
        "relative_population": 0.5199907495635293
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc([NH-])nc2N[C@H]1C",
        "std_free_energy": 14.46070671081543,
        "relative_population": 0.11463856148248561
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]