[
  {
    "molid": "mol37244",
    "smiles": "CC/C=C/Cc1nccn1[C@@H](C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.815627098083496,
        "relative_population": 0.999782950644097
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/C=C/Cc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S",
        "std_free_energy": 0.0201481431722641,
        "relative_population": 0.8627224245669947
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC/C=C/Cc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S",
        "std_free_energy": 1.8582364320755005,
        "relative_population": 0.13727753921934255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]