[
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    "molid": "mol28686",
    "smiles": "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC",
    "microspecies": [
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        "std_free_energy": 5.877901077270508,
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        "std_free_energy": 5.933979034423828,
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        "id": "2_1",
        "charge": 2,
        "smiles": "COc1[nH+]cnc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1OC",
        "std_free_energy": 19.114397048950195,
        "relative_population": 0.055866612795225604
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        "id": "2_2",
        "charge": 2,
        "smiles": "COc1[nH+]cnc(NS(=O)(=O)c2ccc([NH3+])cc2)c1OC",
        "std_free_energy": 16.494922637939453,
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ncnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)c1OC",
        "std_free_energy": 18.688251495361328,
        "relative_population": 0.0855509828334863
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ncnc([N-]S(=O)(=O)c2ccc(N)cc2)c1OC",
        "std_free_energy": -5.693638324737549,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.855,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]