[
  {
    "molid": "mol34913",
    "smiles": "CC1(C)N=C(NCCC#N)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)[NH+]=C(NCCC#N)C(C)(C)N1[O]",
        "std_free_energy": -4.1305131912231445,
        "relative_population": 0.8609519064310719
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)N=C(NCCC#N)C(C)(C)[NH+]1[O]",
        "std_free_energy": -2.2861759662628174,
        "relative_population": 0.13614240317590715
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)[NH+]=C(NCCC#N)C(C)(C)[NH+]1[O]",
        "std_free_energy": 4.663150787353516,
        "relative_population": 0.9993893374590541
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.05999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]