[
  {
    "molid": "mol37321",
    "smiles": "O=S(=O)(O)CNC[C@H]1CCCC[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[NH2+]C[C@H]1CCCC[C@@H]1O",
        "std_free_energy": -10.388703346252441,
        "relative_population": 0.9995736293942173
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CNC[C@H]1CCCC[C@@H]1O",
        "std_free_energy": -8.501446723937988,
        "relative_population": 0.9999999459090181
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]