[
  {
    "molid": "mol7254",
    "smiles": "NC(=O)c1cc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cc(N)nc(N)n1",
        "std_free_energy": -7.347142219543457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cc(N)nc(N)[nH+]1",
        "std_free_energy": -1.1217873096466064,
        "relative_population": 0.18392912103652462
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1cc([NH3+])nc(N)n1",
        "std_free_energy": -1.5233641862869263,
        "relative_population": 0.274823025887792
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)c1cc(N)[nH+]c(N)n1",
        "std_free_energy": -0.936237096786499,
        "relative_population": 0.15278019566005338
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=O)c1cc(N)nc([NH3+])n1",
        "std_free_energy": -1.8694467544555664,
        "relative_population": 0.38846765741562994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]