[
  {
    "molid": "mol36678",
    "smiles": "CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)N1[O]",
        "std_free_energy": -2.42128849029541,
        "relative_population": 0.5924297876304573
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1(C)N=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]",
        "std_free_energy": -2.047269344329834,
        "relative_population": 0.4075702123695427
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC1(C)[NH+]=C(NCC[N+](C)(C)C)C(C)(C)[NH+]1[O]",
        "std_free_energy": 4.125897407531738,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]