[
  {
    "molid": "mol8837",
    "smiles": "CN(N)c1ccc(Br)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccc(Br)cc1Br",
        "std_free_energy": -6.108510971069336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccc(Br)cc1Br",
        "std_free_energy": 1.1470586061477661,
        "relative_population": 0.4549144884460806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccc(Br)cc1Br",
        "std_free_energy": 0.9662253856658936,
        "relative_population": 0.5450855115539194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]