[
  {
    "molid": "mol38047",
    "smiles": "CC(C)(C)NCC(O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2",
        "std_free_energy": -2.6105237007141113,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2",
        "std_free_energy": -9.399092674255371,
        "relative_population": 0.9808057703071815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39000034332275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]