[
  {
    "molid": "mol2752",
    "smiles": "CC/C(=N\\OC/C=C/Cl)C1C(=O)CC(C2CCOCC2)CC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/C(=N\\OC/C=C/Cl)[C@H]1C(=O)C[C@H](C2CCOCC2)CC1=O",
        "std_free_energy": -5.829834938049316,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC/C(=N\\OC/C=C/Cl)[C-]1C(=O)CC(C2CCOCC2)CC1=O",
        "std_free_energy": -5.693597793579102,
        "relative_population": 0.9999684826584427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      },
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Caine"
      }
    ]
  }
]