[
  {
    "molid": "mol7177",
    "smiles": "COc1ncc(-c2ccc(Br)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -7.875998497009277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncc(-c2ccc(Br)cc2)c[nH+]1",
        "std_free_energy": 3.7050700187683105,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.610000014305115,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]