[
  {
    "molid": "mol33754",
    "smiles": "CCN(CC)c1cccc(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.966460227966309,
        "relative_population": 0.9898837679659758
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1cccc(S(=O)(=O)[O-])c1",
        "std_free_energy": -8.511022567749023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]