[
  {
    "molid": "mol17481",
    "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1",
        "std_free_energy": -7.364865779876709,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2nc(N)c(-c3ccccc3)nc2c(N)[nH+]1",
        "std_free_energy": -1.7675285339355469,
        "relative_population": 0.09466770152693682
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2[nH+]1",
        "std_free_energy": -2.396778106689453,
        "relative_population": 0.17761574018697468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2nc(-c3ccccc3)c(N)nc2n1",
        "std_free_energy": -2.5705318450927734,
        "relative_population": 0.21132055364159202
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c2[nH+]c(-c3ccccc3)c(N)nc2n1",
        "std_free_energy": -1.5588693618774414,
        "relative_population": 0.07683910644032418
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c([NH3+])nc2n1",
        "std_free_energy": -2.3927395343780518,
        "relative_population": 0.17689987269089757
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc(N)c2nc(-c3ccccc3)c(N)[nH+]c2n1",
        "std_free_energy": -1.8086211681365967,
        "relative_population": 0.09863888107372909
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc2nc([NH3+])nc(N)c2nc1-c1ccccc1",
        "std_free_energy": -2.3171327114105225,
        "relative_population": 0.16401814443954568
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]