[
  {
    "molid": "mol38079",
    "smiles": "COc1ccc(CNCC(O)CON=C(C2CC2)C2CC2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CNC[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1",
        "std_free_energy": -3.578446388244629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)c(OC)c1",
        "std_free_energy": -8.403928756713867,
        "relative_population": 0.9670469764875022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]