[
  {
    "molid": "mol34107",
    "smiles": "CCN(CC)c1ccccc1S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -6.752062797546387,
        "relative_population": 0.9784386424791832
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)c1ccccc1S(=O)(=O)[O-]",
        "std_free_energy": -8.64616584777832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.36999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]