[
  {
    "molid": "mol38367",
    "smiles": "CCSCC(O)(CSCC)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCSCC(O)(CSCC)c1ccccn1",
        "std_free_energy": -6.152326583862305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCSCC(O)(CSCC)c1cccc[nH+]1",
        "std_free_energy": -1.597845435142517,
        "relative_population": 0.9404498218978772
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCSCC([OH2+])(CSCC)c1ccccn1",
        "std_free_energy": 1.1616935729980469,
        "relative_population": 0.059550178102122854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]