[
  {
    "molid": "mol16250",
    "smiles": "O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F",
        "std_free_energy": -4.207266330718994,
        "relative_population": 0.9996930554644265
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)cc1)c1nc(-c2ccccc2)oc1C(F)(F)F",
        "std_free_energy": -8.888477325439453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]