[
  {
    "molid": "mol31249",
    "smiles": "COC(S)=C1c2ccccc2-c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(S)=C1c2ccccc2-c2ccccc21",
        "std_free_energy": -3.247832775115967,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC([S-])=C1c2ccccc2-c2ccccc21",
        "std_free_energy": -5.585400104522705,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]