[
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    "molid": "mol6780",
    "smiles": "C[S+]([O-])c1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S@@+]([O-])c1cnccn1",
        "std_free_energy": -9.542177200317383,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1cncc[nH+]1",
        "std_free_energy": 6.033596992492676,
        "relative_population": 0.7668509848647193
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1c[nH+]ccn1",
        "std_free_energy": 7.224211692810059,
        "relative_population": 0.23314901513528066
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    ],
    "macro_pka_values": [
      {
        "pka_value": -1.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]