[
  {
    "molid": "mol35106",
    "smiles": "C[C@@H]1CN(c2c(F)c(F)c3c(c2F)C(C2CC2)C=C(C(=O)O)C3=O)C[C@H](C)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)[NH2+]1",
        "std_free_energy": -9.435038566589355,
        "relative_population": 0.9855689061163303
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1CN(c2c(F)c(F)c3c(c2F)[C@H](C2CC2)C=C(C(=O)[O-])C3=O)C[C@H](C)N1",
        "std_free_energy": -3.6819276809692383,
        "relative_population": 0.9637281534828759
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]