[
  {
    "molid": "mol34057",
    "smiles": "CCN(CC)c1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -4.263313293457031,
        "relative_population": 0.8431737750753625
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(S(=O)(=O)O)cc1",
        "std_free_energy": -2.5812785625457764,
        "relative_population": 0.15682622492463752
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -9.501225471496582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.26999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]