[
  {
    "molid": "mol7651",
    "smiles": "CN(C)C=Nc1nn(C)nc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C=Nc1nn(C)nc1C#N",
        "std_free_energy": -7.032153129577637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C=[NH+]c1nn(C)nc1C#N",
        "std_free_energy": -0.9163894057273865,
        "relative_population": 0.9465372302123658
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]