[
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    "molid": "mol12307",
    "smiles": "O=C(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1O",
    "microspecies": [
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        "id": "-2_16",
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        "smiles": "O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c([O-])c2c1[O-]",
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        "smiles": "O=C(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O",
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        "smiles": "O=C([O-])c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O",
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        "id": "-2_27",
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        "smiles": "O=C(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=[NH+]c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]",
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        "id": "-5_4",
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        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1[O-]",
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        "id": "-5_9",
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        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1O",
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        "id": "-4_13",
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        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-]",
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        "relative_population": 0.24318189520782027
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      {
        "id": "-4_27",
        "charge": -4,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c(O)c2c1O",
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      {
        "id": "-3_20",
        "charge": -3,
        "smiles": "O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]",
        "std_free_energy": -8.264050483703613,
        "relative_population": 0.1360667355853316
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      {
        "id": "-3_27",
        "charge": -3,
        "smiles": "O=C([O-])c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]",
        "std_free_energy": -9.912375450134277,
        "relative_population": 0.707310984880681
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      {
        "id": "-3_30",
        "charge": -3,
        "smiles": "O=C(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])c([O-])c2c1[O-]",
        "std_free_energy": -8.37086009979248,
        "relative_population": 0.15140450320253326
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      {
        "id": "-1_12",
        "charge": -1,
        "smiles": "O=C([O-])c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(O)c2c1[O-]",
        "std_free_energy": -2.0007922649383545,
        "relative_population": 0.9999024536395561
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]