[
  {
    "molid": "mol17114",
    "smiles": "C#CCN(C1=NCCN1)c1c(Br)cccc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCN(C1=NCCN1)c1c(Br)cccc1Br",
        "std_free_energy": -2.461463451385498,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CCN(C1=[NH+]CCN1)c1c(Br)cccc1Br",
        "std_free_energy": -7.9231157302856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]