[
  {
    "molid": "mol17462",
    "smiles": "CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1",
        "std_free_energy": -3.997173309326172,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1",
        "std_free_energy": -8.803600311279297,
        "relative_population": 0.9899137514656838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]