[
  {
    "molid": "mol20008",
    "smiles": "CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1",
        "std_free_energy": -3.9922003746032715,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1",
        "std_free_energy": -8.312464714050293,
        "relative_population": 0.8927098892959499
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/[NH2+]c2ccccc2/1",
        "std_free_energy": -6.041333198547363,
        "relative_population": 0.0921235066725519
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]