[
  {
    "molid": "mol36488",
    "smiles": "N#CC1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O",
        "std_free_energy": -7.696184158325195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH+]#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=O",
        "std_free_energy": 6.115904808044434,
        "relative_population": 0.24258656413871757
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#C[C@@H]1C=CN(Cc2ccc(Br)cc2)C=C1C(N)=[OH+]",
        "std_free_energy": 7.239444732666016,
        "relative_population": 0.07887140075700788
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#C[C@@H]1C=C[NH+](Cc2ccc(Br)cc2)C=C1C(N)=O",
        "std_free_energy": 5.087316989898682,
        "relative_population": 0.6785420351042746
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.589999973773956,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]