[
  {
    "molid": "mol38078",
    "smiles": "COc1ccc(CCNCC(O)CON=C(C2CC2)C2CC2)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CCNC[C@H](O)CON=C(C2CC2)C2CC2)cc1OC",
        "std_free_energy": -3.032900094985962,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@H](O)CON=C(C2CC2)C2CC2)cc1OC",
        "std_free_energy": -8.704065322875977,
        "relative_population": 0.9539727693792148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]