[
  {
    "molid": "mol38075",
    "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NCC(O)CON=C(C1CC1)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CON=C(C1CC1)C1CC1",
        "std_free_energy": -3.060502052307129,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)CON=C(C1CC1)C1CC1",
        "std_free_energy": -8.88431167602539,
        "relative_population": 0.9081985030176143
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)CO[NH+]=C(C1CC1)C1CC1",
        "std_free_energy": -6.083247184753418,
        "relative_population": 0.05516884981735981
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]