[
  {
    "molid": "mol20727",
    "smiles": "COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/[O-])SCC[N+](C)(C)C)cc1",
        "std_free_energy": -3.199449062347412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1",
        "std_free_energy": -6.180022239685059,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]