[
  {
    "molid": "mol29559",
    "smiles": "O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1",
    "microspecies": [],
    "macro_pka_values": [
      {
        "pka_value": 7.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]