[
  {
    "molid": "mol37013",
    "smiles": "COc1ccc(C(=O)N[S+](C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)[N-][S+](C)C)cc1",
        "std_free_energy": -0.6325343251228333,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)N[S+](C)C)cc1",
        "std_free_energy": -4.104053974151611,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]