[
  {
    "molid": "mol36427",
    "smiles": "CN(CC(O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",
        "std_free_energy": -6.628808975219727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C[C@H]([OH2+])C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",
        "std_free_energy": 3.160423755645752,
        "relative_population": 0.062202264280696536
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1",
        "std_free_energy": 0.7100111246109009,
        "relative_population": 0.7211188998613914
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C[C@H](O)C1=C(c2ccccc2)C(=O)c2ccccc2C1=[OH+])c1ccc(Br)cc1",
        "std_free_energy": 2.130018711090088,
        "relative_population": 0.1743032235930747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.45000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]