[
  {
    "molid": "mol7253",
    "smiles": "Nc1ncc(-c2ccccc2Br)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccccc2Br)c(N)n1",
        "std_free_energy": -5.928430557250977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccccc2Br)c(N)[nH+]1",
        "std_free_energy": -3.131432056427002,
        "relative_population": 0.15652120796214572
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1-c1ccccc1Br",
        "std_free_energy": -3.903958559036255,
        "relative_population": 0.338904385031868
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccccc2Br)c[nH+]1",
        "std_free_energy": -3.777120351791382,
        "relative_population": 0.29853280022552203
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccccc2Br)c([NH3+])n1",
        "std_free_energy": -3.4063186645507812,
        "relative_population": 0.20604160678046424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]