[
  {
    "molid": "mol7524",
    "smiles": "Nc1nc(N)c(Cc2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(Cc2ccccc2)c(N)n1",
        "std_free_energy": -6.906009674072266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N)c1Cc1ccccc1",
        "std_free_energy": -3.949502468109131,
        "relative_population": 0.27811774762083064
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2ccccc2)c(N)[nH+]1",
        "std_free_energy": -4.205161094665527,
        "relative_population": 0.3591367385039764
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2ccccc2)c([NH3+])n1",
        "std_free_energy": -4.2151594161987305,
        "relative_population": 0.3627455138751928
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]