[
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    "molid": "mol14814",
    "smiles": "Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(n1C)C(=O)c1ncnc(O)c1C2=O",
        "std_free_energy": -4.9409685134887695,
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        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O",
        "std_free_energy": 9.435420036315918,
        "relative_population": 0.08884967744083988
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        "id": "1_3",
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        "smiles": "Cc1nc2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O",
        "std_free_energy": 7.9947123527526855,
        "relative_population": 0.37527294245996223
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(n1C)C(=O)c1ncnc(O)c1C2=O",
        "std_free_energy": 7.659739017486572,
        "relative_population": 0.5245952133677884
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(n1C)C(=O)c1[nH+]cnc(O)c1C2=O",
        "std_free_energy": 14.684807777404785,
        "relative_population": 0.815018470285384
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(n1C)C(=O)c1nc[nH+]c(O)c1C2=O",
        "std_free_energy": 16.462570190429688,
        "relative_population": 0.13775109027531374
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(n1C)C(=O)c1ncnc([O-])c1C2=O",
        "std_free_energy": -5.983806610107422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1500001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]