[
  {
    "molid": "mol20729",
    "smiles": "COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/[O-])SCC[NH+](C)C)cc1",
        "std_free_energy": -3.340289354324341,
        "relative_population": 0.24476741486459128
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1",
        "std_free_energy": -4.467006683349609,
        "relative_population": 0.7552325851354087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)/C(=N/O)SCC[NH+](C)C)cc1",
        "std_free_energy": -6.948227882385254,
        "relative_population": 0.9983910175899932
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]