[
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    "molid": "mol35356",
    "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N=NC3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([N-]S(=O)(=O)c2ccc(N=N[C@H]3SC(=S)N(Nc4ccccc4)C3=O)cc2)no1",
        "std_free_energy": -7.178993225097656,
        "relative_population": 0.27188845629423725
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      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1",
        "std_free_energy": -8.134536743164062,
        "relative_population": 0.7069326594801536
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N=N[c-]3sc(=S)n([N-]c4ccccc4)c3=O)cc2)no1",
        "std_free_energy": -3.8479292392730713,
        "relative_population": 0.4666376303617564
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      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "Cc1cc([N-]S(=O)(=O)c2ccc(N=N[c-]3sc(=S)n(Nc4ccccc4)c3=O)cc2)no1",
        "std_free_energy": -3.974843740463257,
        "relative_population": 0.5297830088968201
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14000034332275,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]