[
  {
    "molid": "mol20857",
    "smiles": "COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1",
        "std_free_energy": -6.429774284362793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)Nc2c(C)cccc2C)CC1",
        "std_free_energy": -8.228906631469727,
        "relative_population": 0.6815050165841608
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1OC[C@H](O)CN1CC[NH+](CC(=O)Nc2c(C)cccc2C)CC1",
        "std_free_energy": -7.468209743499756,
        "relative_population": 0.3184949834158392
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]