[
  {
    "molid": "mol38125",
    "smiles": "OC(CNCCCc1ccccc1)CON=C(C1CC1)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@H](CNCCCc1ccccc1)CON=C(C1CC1)C1CC1",
        "std_free_energy": -2.892873764038086,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@H](C[NH2+]CCCc1ccccc1)CON=C(C1CC1)C1CC1",
        "std_free_energy": -8.76783561706543,
        "relative_population": 0.9387068273285238
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]