[
  {
    "molid": "mol34398",
    "smiles": "COc1ccc(NCCN(C)C(=O)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(NCCN(C)C(=[OH+])c2ccccc2)cc1",
        "std_free_energy": 1.455754280090332,
        "relative_population": 0.05866133059712025
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]CCN(C)C(=O)c2ccccc2)cc1",
        "std_free_energy": -1.319767951965332,
        "relative_population": 0.9413386694028798
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc([NH2+]CCN(C)C(=[OH+])c2ccccc2)cc1",
        "std_free_energy": 15.721529960632324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.800000011920929,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]