[
  {
    "molid": "mol4274",
    "smiles": "Nc1nc(N)nc(Nc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(Nc2ccccc2)n1",
        "std_free_energy": -7.351314544677734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)nc([NH2+]c2ccccc2)n1",
        "std_free_energy": -1.5001462697982788,
        "relative_population": 0.23734632130029984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(Nc2ccccc2)n1",
        "std_free_energy": -1.6670252084732056,
        "relative_population": 0.280451073718069
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(Nc2ccccc2)nc(N)[nH+]1",
        "std_free_energy": -1.5631942749023438,
        "relative_population": 0.2527923374088263
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(Nc2ccccc2)n1",
        "std_free_energy": -1.4661378860473633,
        "relative_population": 0.22941026757280478
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.35000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.31999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]