[
  {
    "molid": "mol14683",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2ccccc2[nH]1",
        "std_free_energy": -5.977436542510986,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -1.7977733612060547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]