[
  {
    "molid": "mol18342",
    "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)C1(c2ccccc2)CCN(CC(F)(F)F)CC1",
        "std_free_energy": -6.598790168762207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C1(c2ccccc2)CC[NH+](CC(F)(F)F)CC1",
        "std_free_energy": -4.147819519042969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]