[
  {
    "molid": "mol13466",
    "smiles": "O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc2[nH]c(CCl)nc2c1",
        "std_free_energy": -6.647643089294434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2[nH]c(CCl)[nH+]c2c1",
        "std_free_energy": 3.731945514678955,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]