[
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    "molid": "mol38262",
    "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 1.3531192541122437,
        "relative_population": 0.6464192235703785
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      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 2.798992156982422,
        "relative_population": 0.15225783144490254
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      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 3.1874356269836426,
        "relative_population": 0.10324779475703251
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3ccccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.327149868011475,
        "relative_population": 0.20651801059529046
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.31389045715332,
        "relative_population": 0.553979795640234
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      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3ccccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.466852188110352,
        "relative_population": 0.23748155257173478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27999973297119,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.55000019073486,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]