[
  {
    "molid": "mol20721",
    "smiles": "COc1ccc(C(=O)/C(=N/O)SCCCN(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCCCN(C)C)cc1",
        "std_free_energy": -3.943603992462158,
        "relative_population": 0.6464716017496949
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/[O-])SCCC[NH+](C)C)cc1",
        "std_free_energy": -3.340038537979126,
        "relative_population": 0.3535283982503051
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCCC[NH+](C)C)cc1",
        "std_free_energy": -7.588003635406494,
        "relative_population": 0.9949789358125986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]