[
  {
    "molid": "mol35024",
    "smiles": "CC(C)(C)N/C(Cc1cccnc1)=N\\C#N",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)N/C(Cc1cccnc1)=[NH+]\\C#N",
        "std_free_energy": -1.6256871223449707,
        "relative_population": 0.542563404374177
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)N/C(Cc1ccc[nH+]c1)=N\\C#N",
        "std_free_energy": -1.3839532136917114,
        "relative_population": 0.4260561070787893
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)(C)N/C(Cc1cccnc1)=[NH+]\\C#[NH+]",
        "std_free_energy": 8.065864562988281,
        "relative_population": 0.9562119043143125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]