[
  {
    "molid": "mol36316",
    "smiles": "O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnnc1CCn1nnc(-c2ccccc2)n1",
        "std_free_energy": -2.667572498321533,
        "relative_population": 0.9987148442228472
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnnc1CCn1nnc(-c2ccccc2)n1",
        "std_free_energy": -12.152762413024902,
        "relative_population": 0.999971696468667
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.00999999046326,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]