[
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    "molid": "mol15416",
    "smiles": "O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-]",
        "std_free_energy": -3.4492669105529785,
        "relative_population": 0.11228674463194421
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        "id": "0_3",
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        "smiles": "O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)O",
        "std_free_energy": -5.420605659484863,
        "relative_population": 0.8062505645889814
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        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O",
        "std_free_energy": -3.12365460395813,
        "relative_population": 0.08108058306983087
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        "id": "-1_1",
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        "smiles": "O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O",
        "std_free_energy": -10.622668266296387,
        "relative_population": 0.050318021041668215
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        "id": "-1_3",
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        "smiles": "O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]",
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        "relative_population": 0.9494594741154845
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        "id": "-2_2",
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        "smiles": "O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]",
        "std_free_energy": -10.62168025970459,
        "relative_population": 0.999969901635954
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.82000017166138,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]