[
  {
    "molid": "mol35945",
    "smiles": "O=S(=O)(NCCc1nc2ccccc2[nH]1)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]CCc1nc2ccccc2[nH]1)c1ccccc1",
        "std_free_energy": 2.1176202297210693,
        "relative_population": 0.9615077061955223
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([N-]CCc1nc2ccccc2[n-]1)c1ccccc1",
        "std_free_energy": 7.945769309997559,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5500001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]