[
  {
    "molid": "mol17723",
    "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CC(O)C(C)(C)C5)cc4)CC3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1",
        "std_free_energy": -4.915470600128174,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5C[C@@H](O)C(C)(C)C5)cc4)CC3)o2)cc1",
        "std_free_energy": -7.68523645401001,
        "relative_population": 0.9932810224844435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]