[
  {
    "molid": "mol17341",
    "smiles": "CC1C/C(=N/OCC(O)CNC(C)(C)C)CC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1C/C(=N/OC[C@H](O)CNC(C)(C)C)CC(C)(C)C1",
        "std_free_energy": -2.1953468322753906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1C/C(=N/OC[C@H](O)C[NH2+]C(C)(C)C)CC(C)(C)C1",
        "std_free_energy": -8.862578392028809,
        "relative_population": 0.9748154110431901
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]