[
  {
    "molid": "mol20531",
    "smiles": "O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -3.5824806690216064,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCC[NH+]1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",
        "std_free_energy": -7.687845230102539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]