[
  {
    "molid": "mol38091",
    "smiles": "Cn1c[n+](C)c2c([O-])nc(N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c[n+](C)c2c([O-])nc(N)nc21",
        "std_free_energy": -5.8275322914123535,
        "relative_population": 0.9998991575671425
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c[n+](C)c2c(O)nc(N)nc21",
        "std_free_energy": 1.4398722648620605,
        "relative_population": 0.9714917619788335
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]