[
  {
    "molid": "mol29942",
    "smiles": "CN1C[C@@H]2C[C@@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1",
    "microspecies": [],
    "macro_pka_values": [
      {
        "pka_value": 4.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]