[
  {
    "molid": "mol35919",
    "smiles": "Cc1ccnc(N=Cc2ccccc2O)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1ccnc(N=Cc2ccccc2O)n1",
        "std_free_energy": -7.90569543838501,
        "relative_population": 0.9984512911056526
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccnc([NH+]=Cc2ccccc2O)n1",
        "std_free_energy": 0.2973388433456421,
        "relative_population": 0.312327172309229
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(N=Cc2ccccc2O)n1",
        "std_free_energy": 0.25127774477005005,
        "relative_population": 0.3270497716362946
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1ccnc(N=Cc2ccccc2O)[nH+]1",
        "std_free_energy": 0.1536068320274353,
        "relative_population": 0.3606050369418419
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]