[
  {
    "molid": "mol1586",
    "smiles": "Nc1cccc(Br)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Br)n1",
        "std_free_energy": -7.608892917633057,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Br)n1",
        "std_free_energy": 0.1447930485010147,
        "relative_population": 0.5953730053049331
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Br)[nH+]1",
        "std_free_energy": 0.5310155153274536,
        "relative_population": 0.40462699469506686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]