[
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    "molid": "mol31984",
    "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -3.6417713165283203,
        "relative_population": 0.23668509747757668
      },
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        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -3.3658642768859863,
        "relative_population": 0.17961640891402034
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        "id": "0_4",
        "charge": 0,
        "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -4.544408798217773,
        "relative_population": 0.583688842377937
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      {
        "id": "-1_1",
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        "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -0.7998119592666626,
        "relative_population": 0.7507998404481198
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      {
        "id": "-1_2",
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        "smiles": "NC(=O)c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": 0.3098936676979065,
        "relative_population": 0.24750566366418988
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]