[
  {
    "molid": "mol36314",
    "smiles": "O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1",
        "std_free_energy": -2.83251690864563,
        "relative_population": 0.9770919754800448
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnc(Cn2nnc(-c3ccccc3)n2)n1",
        "std_free_energy": -11.917892456054688,
        "relative_population": 0.9992318569327806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.91000008583069,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]