[
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    "molid": "mol32000",
    "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.9619317054748535,
        "relative_population": 0.27551558619435945
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.2322182655334473,
        "relative_population": 0.1328114909131542
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        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.72622013092041,
        "relative_population": 0.5916602846324144
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -0.0012465566396713257,
        "relative_population": 0.30700032193584115
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccccc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -0.814082145690918,
        "relative_population": 0.6920681166847481
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]