[
  {
    "molid": "mol32159",
    "smiles": "CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1",
        "std_free_energy": -3.3460559844970703,
        "relative_population": 0.38667925050979474
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1cc(OCCc2ccc(C[NH3+])c([O-])c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1",
        "std_free_energy": -3.8073484897613525,
        "relative_population": 0.6133207494902053
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1",
        "std_free_energy": -8.699344635009766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]