[
  {
    "molid": "mol36697",
    "smiles": "COc1c(O)cc(Cc2cnc(N)nc2N)cc1O",
    "microspecies": [
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "COc1c(O)cc(Cc2cnc(N)nc2N)cc1O",
        "std_free_energy": -5.762558937072754,
        "relative_population": 0.9181077647988272
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "COc1c([O-])cc(Cc2c[nH+]c(N)nc2N)cc1O",
        "std_free_energy": -3.238664150238037,
        "relative_population": 0.07358343906739391
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1c(O)cc(Cc2cnc([NH3+])nc2N)cc1O",
        "std_free_energy": -5.041285514831543,
        "relative_population": 0.383958953396942
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1c(O)cc(Cc2c[nH+]c(N)nc2N)cc1O",
        "std_free_energy": -4.75720739364624,
        "relative_population": 0.28900891445263666
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "COc1c(O)cc(Cc2cnc(N)[nH+]c2N)cc1O",
        "std_free_energy": -4.0653462409973145,
        "relative_population": 0.144690413538453
      },
      {
        "id": "1_12",
        "charge": 1,
        "smiles": "COc1c(O)cc(Cc2cnc(N)nc2[NH3+])cc1O",
        "std_free_energy": -4.296441078186035,
        "relative_population": 0.1823068430048089
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]