[
  {
    "molid": "mol38056",
    "smiles": "COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2ccccn2)cc1",
        "std_free_energy": -6.470183372497559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(SCC(O)(CSc2ccc(OC)cc2)c2cccc[nH+]2)cc1",
        "std_free_energy": -1.3316876888275146,
        "relative_population": 0.963586573436908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]