[
  {
    "molid": "mol11796",
    "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1",
        "std_free_energy": -6.731249809265137,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1",
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        "id": "1_3",
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        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1",
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        "id": "1_4",
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        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]c(C)n1",
        "std_free_energy": 4.006110191345215,
        "relative_population": 0.1378807466042376
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        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)nc(C)n1",
        "std_free_energy": 19.171825408935547,
        "relative_population": 0.0856342515321344
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)nc(C)[nH+]1",
        "std_free_energy": 19.071704864501953,
        "relative_population": 0.09465189345571128
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        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc(C)[nH+]1",
        "std_free_energy": 16.9813175201416,
        "relative_population": 0.7655490023965099
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      {
        "id": "-1_1",
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        "smiles": "Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)nc(C)n1",
        "std_free_energy": -3.9605748653411865,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.4899998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]