[
  {
    "molid": "mol34418",
    "smiles": "CCCCNS(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNS(=O)(=O)O",
        "std_free_energy": -2.1159722805023193,
        "relative_population": 0.9436316215324575
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[NH2+]S(=O)(=O)[O-]",
        "std_free_energy": 0.7018552422523499,
        "relative_population": 0.056368378467542515
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCNS(=O)(=O)[O-]",
        "std_free_energy": -11.434951782226562,
        "relative_population": 0.9999994411281423
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.63999998569489,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.87999999523163,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]