[
  {
    "molid": "mol15579",
    "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1[O-]",
        "std_free_energy": -0.19404122233390808,
        "relative_population": 0.08765638224112564
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O",
        "std_free_energy": -2.5366334915161133,
        "relative_population": 0.9123436177588744
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)N=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)[NH+]1O",
        "std_free_energy": 6.446961402893066,
        "relative_population": 0.4157779347345374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)[NH+]=C(C(=O)CC(=O)C(F)(F)F)C(C)(C)N1O",
        "std_free_energy": 6.1068315505981445,
        "relative_population": 0.5842220652654626
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]