[
  {
    "molid": "mol24803",
    "smiles": "NNc1ccccc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccccc1Br",
        "std_free_energy": -6.4749674797058105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1ccccc1Br",
        "std_free_energy": 0.9300081729888916,
        "relative_population": 0.26335939027831146
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccccc1Br",
        "std_free_energy": -0.09857235848903656,
        "relative_population": 0.7366406097216884
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]