[
  {
    "molid": "mol8123",
    "smiles": "Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(n1)NCCN2C(=O)c1ccccc1",
        "std_free_energy": -7.188033103942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(n1)[NH2+]CCN2C(=O)c1ccccc1",
        "std_free_energy": -2.0591464042663574,
        "relative_population": 0.2350375500772907
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2c(c(N)[nH+]1)N(C(=O)c1ccccc1)CCN2",
        "std_free_energy": -1.6769084930419922,
        "relative_population": 0.16037380597764975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(n1)NCCN2C(=O)c1ccccc1",
        "std_free_energy": -2.0050528049468994,
        "relative_population": 0.22266127925716178
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1N(C(=O)c1ccccc1)CCN2",
        "std_free_energy": -2.0377426147460938,
        "relative_population": 0.2300603117209968
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c([nH+]1)NCCN2C(=O)c1ccccc1",
        "std_free_energy": -1.6224066019058228,
        "relative_population": 0.15186705296690098
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]