[
  {
    "molid": "mol20003",
    "smiles": "O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\\OCCN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\\OCCN1CCN(CCO)CC1",
        "std_free_energy": -5.381457328796387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\\OCC[NH+]1CCN(CCO)CC1",
        "std_free_energy": -7.637365818023682,
        "relative_population": 0.36750671567639137
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\\OCCN1CC[NH+](CCO)CC1",
        "std_free_energy": -8.105603218078613,
        "relative_population": 0.58697309996905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]