[
  {
    "molid": "mol17476",
    "smiles": "CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1",
        "std_free_energy": -1.9974875450134277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]C[C@@H](O)COc1ccccc1C1CCCC1",
        "std_free_energy": -9.309761047363281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]