[
  {
    "molid": "mol27549",
    "smiles": "COc1ccc(C(=O)NC(N)=S)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=O)NC(N)=[SH+])cc1",
        "std_free_energy": 10.737245559692383,
        "relative_population": 0.20770614104428906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=[OH+])NC(N)=S)cc1",
        "std_free_energy": 9.3984375,
        "relative_population": 0.7922938589557109
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C(=[OH+])NC(N)=[SH+])cc1",
        "std_free_energy": 15.225337982177734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]