[
  {
    "molid": "mol8130",
    "smiles": "Nc1nc(N)c2c(n1)NCCN2C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(n1)NCCN2C=O",
        "std_free_energy": -6.743470191955566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2c(c(N)[nH+]1)N(C=O)CCN2",
        "std_free_energy": -3.271036148071289,
        "relative_population": 0.19628217232600464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(n1)[NH2+]CCN2C=O",
        "std_free_energy": -3.4389896392822266,
        "relative_population": 0.23217856906670706
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c([nH+]1)NCCN2C=O",
        "std_free_energy": -3.392582654953003,
        "relative_population": 0.22165004972415947
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1N(C=O)CCN2",
        "std_free_energy": -3.156205177307129,
        "relative_population": 0.17498885879731768
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(n1)NCCN2C=O",
        "std_free_energy": -3.1556992530822754,
        "relative_population": 0.17490035008581117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]