[
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    "molid": "mol12298",
    "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.148128032684326,
        "relative_population": 0.34833815862503137
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      {
        "id": "-2_32",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cc([NH+]=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.77447509765625,
        "relative_population": 0.6516585921544958
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      {
        "id": "-6_8",
        "charge": -6,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -8.239371299743652,
        "relative_population": 0.20148178077341716
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      {
        "id": "-6_9",
        "charge": -6,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.612207412719727,
        "relative_population": 0.7951534161108924
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      {
        "id": "-5_14",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.576156616210938,
        "relative_population": 0.11783604552126092
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      {
        "id": "-5_25",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.615028381347656,
        "relative_population": 0.1225067314018067
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      {
        "id": "-5_32",
        "charge": -5,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -11.347086906433105,
        "relative_population": 0.6924420164372577
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      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2O)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.343888282775879,
        "relative_population": 0.3743350471003576
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      {
        "id": "-4_12",
        "charge": -4,
        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccccc4[As](=O)([O-])[O-])c([O-])c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -9.75357437133789,
        "relative_population": 0.5638776711260135
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccccc4[As](=O)([O-])[O-])c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -8.95611572265625,
        "relative_population": 0.6385313727139283
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      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2[O-])c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -7.99105167388916,
        "relative_population": 0.24325414488347982
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      {
        "id": "-3_29",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccccc4[As](=O)(O)O)c(O)c3c2[O-])c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -7.2364959716796875,
        "relative_population": 0.11438283892710073
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      {
        "id": "-1_17",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=Nc4ccccc4[As](=O)([O-])O)c(O)c3c2O)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": 9.148137092590332,
        "relative_population": 0.833739634195821
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    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0,
        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]