[
  {
    "molid": "mol7518",
    "smiles": "Nc1nc(N)c(N)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(N)c(N)n1",
        "std_free_energy": -5.967329978942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N)c1N",
        "std_free_energy": -3.007638931274414,
        "relative_population": 0.2982645493317343
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c([NH3+])c(N)n1",
        "std_free_energy": -2.737149238586426,
        "relative_population": 0.22757757048436905
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(N)c(N)[nH+]1",
        "std_free_energy": -2.807929754257202,
        "relative_population": 0.2442693879139249
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c(N)c([NH3+])n1",
        "std_free_energy": -2.7472524642944336,
        "relative_population": 0.22988849226997174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]