[
  {
    "molid": "mol36192",
    "smiles": "O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]cn1",
        "std_free_energy": -5.5608930587768555,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Cc1ccc(Cl)cc1)NCCCCc1c[nH]c[nH+]1",
        "std_free_energy": -6.992496490478516,
        "relative_population": 0.9887276306083574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]