[
  {
    "molid": "mol7621",
    "smiles": "Nc1nc(N)nc(Nc2nc(N)nc(N)n2)n1",
    "microspecies": [
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c(N)n2)n1",
        "std_free_energy": 9.157750129699707,
        "relative_population": 0.05501594316094677
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Nc1nc(N)nc(Nc2nc([NH3+])nc([NH3+])n2)n1",
        "std_free_energy": 6.822051048278809,
        "relative_population": 0.5686823967260294
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Nc1nc([NH3+])nc(Nc2nc(N)nc([NH3+])n2)n1",
        "std_free_energy": 7.919510364532471,
        "relative_population": 0.189779483325003
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "Nc1nc(Nc2nc([NH3+])nc([NH3+])n2)nc(N)[nH+]1",
        "std_free_energy": 10.951165199279785,
        "relative_population": 0.06414871879921853
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "Nc1nc(N)[nH+]c(Nc2nc([NH3+])nc([NH3+])n2)n1",
        "std_free_energy": 10.665878295898438,
        "relative_population": 0.08532700750736845
      },
      {
        "id": "3_17",
        "charge": 3,
        "smiles": "Nc1nc(N)nc(Nc2nc([NH3+])[nH+]c([NH3+])n2)n1",
        "std_free_energy": 9.588301658630371,
        "relative_population": 0.25065253555041633
      },
      {
        "id": "3_26",
        "charge": 3,
        "smiles": "Nc1nc([NH3+])nc(Nc2nc(N)[nH+]c([NH3+])n2)n1",
        "std_free_energy": 10.891986846923828,
        "relative_population": 0.06805951011898152
      },
      {
        "id": "3_27",
        "charge": 3,
        "smiles": "Nc1nc([NH3+])nc(Nc2nc([NH3+])nc([NH3+])n2)n1",
        "std_free_energy": 9.596033096313477,
        "relative_population": 0.24872210321631938
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.9,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]