[
  {
    "molid": "mol36919",
    "smiles": "O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc(NCCO)cc2)c2ccccc21",
        "std_free_energy": -6.501248359680176,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S1(=O)OC(c2ccc(NCCO)cc2)(c2ccc([NH2+]CCO)cc2)c2ccccc21",
        "std_free_energy": -1.2716665267944336,
        "relative_population": 0.9760283999361774
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.509999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]