[
  {
    "molid": "mol19736",
    "smiles": "NCC(F)(F)CCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(F)(F)CC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.67005443572998,
        "relative_population": 0.8473421919027355
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N[C@H](CCC(F)(F)C[NH3+])C(=O)[O-]",
        "std_free_energy": -8.955866813659668,
        "relative_population": 0.1526147841083418
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CC(F)(F)CC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.781354904174805,
        "relative_population": 0.9998171079451077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]