[
  {
    "molid": "mol7279",
    "smiles": "Cn1cnc(=N)c(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=N)c(N)c1N",
        "std_free_energy": -3.5731637477874756,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c([NH3+])c1N",
        "std_free_energy": -4.763690948486328,
        "relative_population": 0.1142091617655962
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=N)c(N)c1[NH3+]",
        "std_free_energy": -4.683403491973877,
        "relative_population": 0.10539804242423988
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc(=[NH2+])c(N)c1N",
        "std_free_energy": -5.284643650054932,
        "relative_population": 0.1922860719454421
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=N)c(N)c1N",
        "std_free_energy": -6.4025678634643555,
        "relative_population": 0.5881067238647218
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]