[
  {
    "molid": "mol8133",
    "smiles": "Nc1nc(N)c2c(n1)NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(n1)NCC(=O)N2",
        "std_free_energy": -7.122098445892334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c([nH+]1)NCC(=O)N2",
        "std_free_energy": -2.35430908203125,
        "relative_population": 0.21311236759913613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1NC(=O)CN2",
        "std_free_energy": -2.2102949619293213,
        "relative_population": 0.18452878248036858
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(n1)[NH2+]CC(=O)N2",
        "std_free_energy": -2.4180972576141357,
        "relative_population": 0.2271493543035252
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(n1)NCC(=O)N2",
        "std_free_energy": -2.265610933303833,
        "relative_population": 0.1950237654600068
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2c(c(N)[nH+]1)NC(=O)CN2",
        "std_free_energy": -2.1864776611328125,
        "relative_population": 0.18018573015696313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]