[
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    "molid": "mol32002",
    "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -3.905066728591919,
        "relative_population": 0.25465348767240514
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -2.808598041534424,
        "relative_population": 0.08506664959564686
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -4.857450008392334,
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      {
        "id": "-1_2",
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        "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -0.043590739369392395,
        "relative_population": 0.10843167897124446
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      {
        "id": "-1_5",
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        "smiles": "CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -2.0931546688079834,
        "relative_population": 0.8419193427386912
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]