[
  {
    "molid": "mol33979",
    "smiles": "COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Cc2cnc(N)nc2N)cc2c1OCO2",
        "std_free_energy": -5.056619644165039,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc([NH3+])nc2N)cc2c1OCO2",
        "std_free_energy": -4.9298200607299805,
        "relative_population": 0.3529487627499258
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc(N)nc2[NH3+])cc2c1OCO2",
        "std_free_energy": -4.495662689208984,
        "relative_population": 0.22864384408313668
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Cc2cnc(N)[nH+]c2N)cc2c1OCO2",
        "std_free_energy": -3.6413354873657227,
        "relative_population": 0.09730382745103824
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(Cc2c[nH+]c(N)nc2N)cc2c1OCO2",
        "std_free_energy": -4.83526086807251,
        "relative_population": 0.3211035657158993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]