[
  {
    "molid": "mol7005",
    "smiles": "Cc1ncc(Br)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(Br)c(N)n1",
        "std_free_energy": -6.742698669433594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(Br)c([NH3+])n1",
        "std_free_energy": -0.6159311532974243,
        "relative_population": 0.24332080108066656
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)c(Br)c[nH+]1",
        "std_free_energy": -1.1048282384872437,
        "relative_population": 0.3967386799012914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(Br)c(N)[nH+]1",
        "std_free_energy": -1.0074892044067383,
        "relative_population": 0.3599405190180421
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]