[
  {
    "molid": "mol32155",
    "smiles": "CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(OCCc2ccc(CN)cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1",
        "std_free_energy": -2.1796364784240723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc(OCCc2ccc(C[NH3+])cc2)cc(OS(=O)(=O)c2cc(C)ccc2OC)c1",
        "std_free_energy": -8.224205017089844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]