[
  {
    "molid": "mol8831",
    "smiles": "CN(N)c1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccccc1Cl",
        "std_free_energy": -6.026557922363281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccccc1Cl",
        "std_free_energy": -0.4277365803718567,
        "relative_population": 0.3234187976270423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccccc1Cl",
        "std_free_energy": -1.165840983390808,
        "relative_population": 0.6765812023729577
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]