[
  {
    "molid": "mol7026",
    "smiles": "Cc1nc(N)nc(C)c1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(C)c1C#N",
        "std_free_energy": -7.6744890213012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(C)c1C#N",
        "std_free_energy": 1.2808547019958496,
        "relative_population": 0.5127061661413099
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(C)c1C#N",
        "std_free_energy": 1.3316903114318848,
        "relative_population": 0.48729383385869
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.66999995708466,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]