[
  {
    "molid": "mol35123",
    "smiles": "C[N+](C)(C)CCSP(=O)([O-])O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N+](C)(C)CCS[P@@](=O)([O-])O",
        "std_free_energy": -10.509281158447266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]