[
  {
    "molid": "mol34909",
    "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]",
        "std_free_energy": -3.762953042984009,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)N=C(C(=[OH+])CC(=O)C(F)(F)F)C(C)(C)N1[O]",
        "std_free_energy": 8.605154991149902,
        "relative_population": 0.05004646688837199
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1[O]",
        "std_free_energy": 6.035710334777832,
        "relative_population": 0.6535353127849888
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O]",
        "std_free_energy": 6.843240737915039,
        "relative_population": 0.2914493297741631
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]