[
  {
    "molid": "mol38417",
    "smiles": "CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)S(=O)(=O)c1cc2c(S)c3cccc(C)c3nc2cc1Cl",
        "std_free_energy": -5.690583229064941,
        "relative_population": 0.9716190773344741
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)S(=O)(=O)c1cc2c([S-])c3cccc(C)c3nc2cc1Cl",
        "std_free_energy": -5.538358688354492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]