[
  {
    "molid": "mol32184",
    "smiles": "COc1ccc(C(=O)/C(=N/O)SCCN(C(C)C)C(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCCN(C(C)C)C(C)C)cc1",
        "std_free_energy": -4.048099040985107,
        "relative_population": 0.6251826542046651
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C(C)C)C(C)C)cc1",
        "std_free_energy": -3.536494016647339,
        "relative_population": 0.3748173457953348
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCC[NH+](C(C)C)C(C)C)cc1",
        "std_free_energy": -7.377878665924072,
        "relative_population": 0.9933856806983439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]