[
  {
    "molid": "mol38198",
    "smiles": "COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C2=NCC(=O)N(C)c3ccc(Cl)cc32)cc1",
        "std_free_energy": -5.993884563446045,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C2=[NH+]CC(=O)N(C)c3ccc(Cl)cc32)cc1",
        "std_free_energy": -1.6029646396636963,
        "relative_population": 0.9575934557186099
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]