[
  {
    "molid": "mol7645",
    "smiles": "Cn1nc(N)c(C#N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1nc(N)c(C#N)n1",
        "std_free_energy": -5.077092170715332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1nc(N)c(C#N)[nH+]1",
        "std_free_energy": 8.853494644165039,
        "relative_population": 0.374243412132908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nc([NH3+])c(C#N)n1",
        "std_free_energy": 9.97671890258789,
        "relative_population": 0.12171498972351649
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc(C#N)c(N)[nH+]1",
        "std_free_energy": 8.555742263793945,
        "relative_population": 0.5040415981435755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]