[
  {
    "molid": "mol34724",
    "smiles": "CC(=O)NCCSC(=O)C(C#N)C(C)=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[CH2-]C(=O)[C@@H](C#N)C(=O)SCCNC(C)=O",
        "std_free_energy": -2.1517467498779297,
        "relative_population": 0.26486552556439835
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        "id": "-1_2",
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        "smiles": "CC(=O)NCCSC(=O)[C-](C#N)C(C)=O",
        "std_free_energy": -3.1375691890716553,
        "relative_population": 0.7098436153349207
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        "id": "-2_1",
        "charge": -2,
        "smiles": "[CH2-]C(=O)[C@@H](C#N)C(=O)SCC[N-]C(C)=O",
        "std_free_energy": -1.4488905668258667,
        "relative_population": 0.1387056053749331
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        "id": "-2_2",
        "charge": -2,
        "smiles": "[CH2-]C(=O)[C-](C#N)C(=O)SCCNC(C)=O",
        "std_free_energy": -2.440007448196411,
        "relative_population": 0.3737064594772848
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC(=O)[N-]CCSC(=O)[C-](C#N)C(C)=O",
        "std_free_energy": -2.706007480621338,
        "relative_population": 0.48758793514778204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]