[
  {
    "molid": "mol38397",
    "smiles": "Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2ccccn2)cc1",
        "std_free_energy": -6.416841506958008,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(SCC([OH2+])(CSc2ccc(C)cc2)c2ccccn2)cc1",
        "std_free_energy": 1.6933283805847168,
        "relative_population": 0.053564089550373804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(SCC(O)(CSc2ccc(C)cc2)c2cccc[nH+]2)cc1",
        "std_free_energy": -1.17849600315094,
        "relative_population": 0.9464359104496262
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.47000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]