[
  {
    "molid": "mol7769",
    "smiles": "C[S+]([O-])c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S@+]([O-])c1ccnc2ccccc12",
        "std_free_energy": -5.889469146728516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S@+]([O-])c1cc[nH+]c2ccccc12",
        "std_free_energy": 0.60896897315979,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]