[
  {
    "molid": "mol8812",
    "smiles": "NNc1cccc(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1cccc(Br)c1",
        "std_free_energy": -5.988889694213867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1cccc(Br)c1",
        "std_free_energy": -0.7305757999420166,
        "relative_population": 0.6875618504695692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1cccc(Br)c1",
        "std_free_energy": 0.05816946178674698,
        "relative_population": 0.3124381495304308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.84000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]