[
  {
    "molid": "mol14715",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2cnccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2cnccc2[nH]1",
        "std_free_energy": -5.433507442474365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1nc2c[nH+]ccc2[nH]1",
        "std_free_energy": -4.185112476348877,
        "relative_population": 0.7082911018675173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@@+](C)[O-])ccc1-c1[nH]c2ccncc2[nH+]1",
        "std_free_energy": -3.298013687133789,
        "relative_population": 0.2917088981324826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]