[
  {
    "molid": "mol7948",
    "smiles": "C[S+]([O-])c1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S@@+]([O-])c1cnc2ccccc2n1",
        "std_free_energy": -7.9923858642578125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1c[nH+]c2ccccc2n1",
        "std_free_energy": 9.747138977050781,
        "relative_population": 0.24331868755062852
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[S@@+]([O-])c1cnc2ccccc2[nH+]1",
        "std_free_energy": 8.612568855285645,
        "relative_population": 0.7566813124493714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.36000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]