[
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    "molid": "mol32006",
    "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -4.1794586181640625,
        "relative_population": 0.45636619417654994
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        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -3.219797372817993,
        "relative_population": 0.1747985729514775
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        "id": "0_4",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -3.966477870941162,
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        "id": "-1_1",
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        "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -1.5156614780426025,
        "relative_population": 0.7798690075937006
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      {
        "id": "-1_2",
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        "smiles": "O=[N+]([O-])c1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -0.2377273440361023,
        "relative_population": 0.21728108384337097
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]