[
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    "molid": "mol32025",
    "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.8642406463623047,
        "relative_population": 0.2578029737919663
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.712129592895508,
        "relative_population": 0.6018959394070313
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      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.2361648082733154,
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      {
        "id": "-1_1",
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        "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.1620997190475464,
        "relative_population": 0.8191336034675639
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      {
        "id": "-1_4",
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        "smiles": "Cc1ncsc1CCOCCCS(=O)(=O)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.35121390223503113,
        "relative_population": 0.18035616300993942
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]