[
  {
    "molid": "mol36383",
    "smiles": "O=C1C[S+]([O-])[C@]2(CCOc3ccc(F)cc32)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1",
        "std_free_energy": -4.817548751831055,
        "relative_population": 0.9705471239360438
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-][S@@+]([O-])[C@]2(CCOc3ccc(F)cc32)C1",
        "std_free_energy": -6.229815483093262,
        "relative_population": 0.9967863567129305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]