[
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    "molid": "mol12299",
    "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 14.176567077636719,
        "relative_population": 0.1957467940096208
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)([O-])O",
        "std_free_energy": 13.93868637084961,
        "relative_population": 0.2483161328297646
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      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": 13.54536247253418,
        "relative_population": 0.3679792541013683
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      {
        "id": "0_23",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=[NH+]c1ccccc1[As](=O)([O-])O",
        "std_free_energy": 14.89357852935791,
        "relative_population": 0.09556536895758469
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=Nc1ccccc1[As](=O)([O-])O",
        "std_free_energy": 14.894665718078613,
        "relative_population": 0.2634379670330579
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      {
        "id": "1_23",
        "charge": 1,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O",
        "std_free_energy": 14.136246681213379,
        "relative_population": 0.5624132825856226
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 17.60907554626465,
        "relative_population": 0.09116427522092303
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])O",
        "std_free_energy": 18.014301300048828,
        "relative_population": 0.06079073226401438
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 16.459810256958008,
        "relative_population": 0.28770291154409566
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c(O)c1[NH+]=[NH+]c1ccccc1[As](=O)(O)O",
        "std_free_energy": 18.176441192626953,
        "relative_population": 0.051691711778837496
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      {
        "id": "2_16",
        "charge": 2,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c(O)c1N=Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": 18.181201934814453,
        "relative_population": 0.05144620572503426
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c(O)c1[NH+]=Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": -8.531196594238281,
        "relative_population": 0.9999999271386032
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      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])[O-])c(O)c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-]",
        "std_free_energy": -7.326132774353027,
        "relative_population": 0.2540145829243125
      },
      {
        "id": "-3_13",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c2c([O-])c1[NH+]=[NH+]c1ccccc1[As](=O)([O-])[O-]",
        "std_free_energy": -7.546299934387207,
        "relative_population": 0.3165745752059639
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      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)(O)O)c([O-])c2c(O)c1N=Nc1ccccc1[As](=O)([O-])[O-]",
        "std_free_energy": -6.509348392486572,
        "relative_population": 0.11223639275389581
      },
      {
        "id": "-3_19",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)([O-])O)c([O-])c2c([O-])c1N=[NH+]c1ccccc1[As](=O)([O-])O",
        "std_free_energy": -6.907955169677734,
        "relative_population": 0.16720390803341173
      },
      {
        "id": "-3_22",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccccc3[As](=O)([O-])[O-])c([O-])c2c([O-])c1[NH+]=Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": -6.7979254722595215,
        "relative_population": 0.1497825201511197
      },
      {
        "id": "-1_18",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(N=[NH+]c3ccccc3[As](=O)(O)O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)([O-])O",
        "std_free_energy": 9.862722396850586,
        "relative_population": 0.7890973383352817
      },
      {
        "id": "-1_26",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3[As](=O)([O-])O)c(O)c2c([O-])c1N=Nc1ccccc1[As](=O)(O)O",
        "std_free_energy": 11.35470962524414,
        "relative_population": 0.17748790293057812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]