[
  {
    "molid": "mol7006",
    "smiles": "Cc1ncnc(N)c1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncnc(N)c1Br",
        "std_free_energy": -6.675036907196045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc(N)c1Br",
        "std_free_energy": -1.0078928470611572,
        "relative_population": 0.4220530720689285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncnc([NH3+])c1Br",
        "std_free_energy": -0.39642947912216187,
        "relative_population": 0.22898756514109644
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c(N)c1Br",
        "std_free_energy": -0.8177172541618347,
        "relative_population": 0.34895936278997497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]