[
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    "molid": "mol36538",
    "smiles": "CNC(=S)N/N=C/c1c(CO)cnc(C)c1O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1[O-]",
        "std_free_energy": 10.384187698364258,
        "relative_population": 0.2024123843990069
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        "charge": -3,
        "smiles": "C[N-]C(=S)N/N=C/c1c(C[O-])cnc(C)c1[O-]",
        "std_free_energy": 9.801431655883789,
        "relative_population": 0.362514025928956
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        "id": "-3_3",
        "charge": -3,
        "smiles": "C[N-]C(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1O",
        "std_free_energy": 10.49605941772461,
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        "id": "-3_4",
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        "smiles": "CNC(=S)[N-]/N=C/c1c(C[O-])cnc(C)c1[O-]",
        "std_free_energy": 10.156826972961426,
        "relative_population": 0.25408474387734786
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      {
        "id": "-2_1",
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        "smiles": "C[N-]C(=S)[N-]/N=C/c1c(CO)cnc(C)c1O",
        "std_free_energy": 6.052867889404297,
        "relative_population": 0.8432755152641596
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    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6700000762939,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]