[
  {
    "molid": "mol11112",
    "smiles": "N#Cc1ccc(SCC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(SCC(=O)O)cc1",
        "std_free_energy": -2.6578421592712402,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(SCC(=O)[O-])cc1",
        "std_free_energy": -10.543184280395508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]