[
  {
    "molid": "mol16327",
    "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)C1CCN([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1",
        "std_free_energy": -3.8500707149505615,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)C1CC[NH+]([C@H](C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1",
        "std_free_energy": -8.52718734741211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]