[
  {
    "molid": "mol27554",
    "smiles": "NC(=S)NC(=O)c1cccc(Cl)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=S)NC(=[OH+])c1cccc(Cl)c1",
        "std_free_energy": 11.038982391357422,
        "relative_population": 0.6659859266006758
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[SH+])NC(=O)c1cccc(Cl)c1",
        "std_free_energy": 11.7290678024292,
        "relative_population": 0.3340140733993242
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[SH+])NC(=[OH+])c1cccc(Cl)c1",
        "std_free_energy": 15.445972442626953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -4.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]