[
  {
    "molid": "mol8104",
    "smiles": "O=c1cnc2cncnc2n1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1cnc2cncnc2n1Cc1ccccc1",
        "std_free_energy": -7.268592357635498,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1cnc2c[nH+]cnc2n1Cc1ccccc1",
        "std_free_energy": 4.777522563934326,
        "relative_population": 0.6639617286369902
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1cnc2cnc[nH+]c2n1Cc1ccccc1",
        "std_free_energy": 5.606800079345703,
        "relative_population": 0.28972928726307706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]