[
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    "molid": "mol4427",
    "smiles": "O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12",
        "std_free_energy": 0.839665949344635,
        "relative_population": 0.11229056669537253
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        "id": "0_9",
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        "smiles": "O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2ncccc12",
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        "id": "1_6",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc([NH+]=Nc2ccccc2)c(O)c2ncccc12",
        "std_free_energy": 8.191535949707031,
        "relative_population": 0.19797892305330073
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        "id": "1_8",
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        "smiles": "O=S(=O)([O-])c1cc([NH+]=[NH+]c2ccccc2)c(O)c2ncccc12",
        "std_free_energy": 8.999435424804688,
        "relative_population": 0.08825771381879137
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        "id": "1_9",
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        "smiles": "O=S(=O)(O)c1cc(N=Nc2ccccc2)c(O)c2[nH+]cccc12",
        "std_free_energy": 7.741024971008301,
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        "id": "1_10",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc(N=[NH+]c2ccccc2)c(O)c2ncccc12",
        "std_free_energy": 7.522531509399414,
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      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccccc2)c(O)c2ncccc12",
        "std_free_energy": -8.782102584838867,
        "relative_population": 0.9832788214336681
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      {
        "id": "-2_1",
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        "smiles": "O=S(=O)([O-])c1cc(N=Nc2ccccc2)c([O-])c2ncccc12",
        "std_free_energy": -3.9755892753601074,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.18,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.845,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]