[
  {
    "molid": "mol6970",
    "smiles": "COc1ccc(SC)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(SC)nn1",
        "std_free_energy": -7.2528815269470215,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(SC)[nH+]n1",
        "std_free_energy": 4.887691974639893,
        "relative_population": 0.4997974634281309
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(SC)n[nH+]1",
        "std_free_energy": 4.8868818283081055,
        "relative_population": 0.5002025365718691
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8400000333786,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]