[
  {
    "molid": "mol8807",
    "smiles": "Cc1ccc(NN)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NN)cc1Br",
        "std_free_energy": -5.6940202713012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N[NH3+])cc1Br",
        "std_free_energy": -0.7767084240913391,
        "relative_population": 0.5468400253199541
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]N)cc1Br",
        "std_free_energy": -0.5887973308563232,
        "relative_population": 0.4531599746800459
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]