[
  {
    "molid": "mol38083",
    "smiles": "COc1ccccc1N1CCN(CCNCC(O)CON=C(C2CC2)C2CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1",
        "std_free_energy": -3.3747329711914062,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1",
        "std_free_energy": -7.60776948928833,
        "relative_population": 0.2011831030281648
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1[NH+]1CCN(CCNC[C@H](O)CON=C(C2CC2)C2CC2)CC1",
        "std_free_energy": -7.097824573516846,
        "relative_population": 0.12081621878505823
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccccc1N1CCN(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)CC1",
        "std_free_energy": -8.75511646270752,
        "relative_population": 0.6336916167211502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]