[
  {
    "molid": "mol37677",
    "smiles": "C#CC#CSC(=CC(C)N(C)C)SC#CC#C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC#CSC(=C[C@H](C)N(C)C)SC#CC#C",
        "std_free_energy": -3.452549695968628,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC#CSC(=C[C@H](C)[NH+](C)C)SC#CC#C",
        "std_free_energy": -7.394855499267578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]