[
  {
    "molid": "mol36039",
    "smiles": "CCSC1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1N2C",
        "std_free_energy": -6.504788398742676,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCS[C@H]1[C@H](O)[C@H]2CC(=O)C[C@@H]1[NH+]2C",
        "std_free_energy": -3.0357680320739746,
        "relative_population": 0.9382522444299033
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCS[C@H]1[C@H](O)[C@H]2CC(=[OH+])C[C@@H]1N2C",
        "std_free_energy": -0.16563832759857178,
        "relative_population": 0.053190995562689976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]