[
  {
    "molid": "mol34687",
    "smiles": "CC(=O)/C(=C(\\C)O)C(c1ccccc1)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)/C(=C(\\C)[O-])[C@H](c1ccccc1)[NH+]1CCOCC1",
        "std_free_energy": -3.549879312515259,
        "relative_population": 0.06803659543174406
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)/C(=C(\\C)O)[C@H](c1ccccc1)N1CCOCC1",
        "std_free_energy": -6.1671271324157715,
        "relative_population": 0.931963404568256
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)/C(=C(\\C)[O-])[C@H](c1ccccc1)N1CCOCC1",
        "std_free_energy": -0.051555946469306946,
        "relative_population": 0.9615793391347094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2600002288818,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]