[
  {
    "molid": "mol16083",
    "smiles": "CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1",
        "std_free_energy": -3.253310203552246,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)N(c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1",
        "std_free_energy": -9.811784744262695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]