[
  {
    "molid": "mol36026",
    "smiles": "Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]n(-c2ccccc2)c(N)c1N=Nc1ccccc1",
        "std_free_energy": 2.8563764095306396,
        "relative_population": 0.21074108064353292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nn(-c2ccccc2)c(N)c1N=[NH+]c1ccccc1",
        "std_free_energy": 2.0777511596679688,
        "relative_population": 0.4590942487148289
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nn(-c2ccccc2)c([NH3+])c1N=Nc1ccccc1",
        "std_free_energy": 2.4074151515960693,
        "relative_population": 0.3301646706416382
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nn(-c2ccccc2)c(N)c1[NH+]=[NH+]c1ccccc1",
        "std_free_energy": 12.438089370727539,
        "relative_population": 0.9113681097134895
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1nn(-c2ccccc2)c([NH3+])c1N=[NH+]c1ccccc1",
        "std_free_energy": 15.062955856323242,
        "relative_population": 0.06602809955030309
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.83000004291534,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]