[
  {
    "molid": "mol13381",
    "smiles": "NCC[n+]1cc(Br)c2ccccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[n+]1cc(Br)c2ccccc2c1",
        "std_free_energy": -3.804494857788086,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[n+]1cc(Br)c2ccccc2c1",
        "std_free_energy": -4.666358947753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]