[
  {
    "molid": "mol7622",
    "smiles": "Nc1nc(N)nc(CO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(CO)n1",
        "std_free_energy": -7.6909661293029785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(CO)nc(N)[nH+]1",
        "std_free_energy": -0.6201640963554382,
        "relative_population": 0.2863875328057503
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(CO)n1",
        "std_free_energy": -0.6879070401191711,
        "relative_population": 0.30646049218941346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(CO)n1",
        "std_free_energy": -0.9720047116279602,
        "relative_population": 0.4071519750048362
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]