[
  {
    "molid": "mol7530",
    "smiles": "Nc1nc(N)c(NC=O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(NC=O)c(N)n1",
        "std_free_energy": -7.084146499633789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N)c(NC=O)c([NH3+])n1",
        "std_free_energy": -2.9193167686462402,
        "relative_population": 0.3457432470658533
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(N)c1NC=O",
        "std_free_energy": -2.870573043823242,
        "relative_population": 0.3292945747896228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(NC=O)c(N)[nH+]1",
        "std_free_energy": -2.8573291301727295,
        "relative_population": 0.32496217814452383
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]