[
  {
    "molid": "mol14714",
    "smiles": "COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2ncccc2[nH]1",
        "std_free_energy": -6.5389933586120605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1nc2[nH+]cccc2[nH]1",
        "std_free_energy": 0.012095704674720764,
        "relative_population": 0.616683337652063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([S@+](C)[O-])ccc1-c1[nH]c2cccnc2[nH+]1",
        "std_free_energy": 0.48758992552757263,
        "relative_population": 0.38331666234793704
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]