[
  {
    "molid": "mol16088",
    "smiles": "O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12",
        "std_free_energy": -4.847500801086426,
        "relative_population": 0.9216788898777328
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(C[NH+]1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc([O-])ccc12",
        "std_free_energy": -2.3821210861206055,
        "relative_population": 0.07832111012226727
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc([O-])ccc12",
        "std_free_energy": 2.2365097999572754,
        "relative_population": 0.9931162096099849
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]