[
  {
    "molid": "mol7246",
    "smiles": "Nc1ncc(C(=O)c2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(C(=O)c2ccccc2)c(N)n1",
        "std_free_energy": -6.850838661193848,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c(C(=O)c2ccccc2)c[nH+]1",
        "std_free_energy": -2.0599331855773926,
        "relative_population": 0.3627463010589126
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(C(=O)c2ccccc2)c(N)[nH+]1",
        "std_free_energy": -1.0077069997787476,
        "relative_population": 0.12665634944318582
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(C(=O)c2ccccc2)c([NH3+])n1",
        "std_free_energy": -1.0997676849365234,
        "relative_population": 0.13886999311442438
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1C(=O)c1ccccc1",
        "std_free_energy": -2.084390163421631,
        "relative_population": 0.37172735638347726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]